206 significant shell pairs computed in 0.000113 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.878819 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 6.9919866642 ------------------ Nuclear repulsion energy = 0.1430208677 ------------------ 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 = 0.790 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9933039745 | -0.6219534378 | 1.000000 | | 2 | -0.9991322235 | -0.6247831803 | 0.011242 | | 3 | -0.9997291301 | -0.6251469985 | 0.004575 | | 4 | -0.9998088946 | -0.6252510382 | 0.001831 | | 5 | -0.9998206080 | -0.6252903176 | 0.000727 | | 6 | -0.9998223784 | -0.6253059205 | 0.000287 | | 7 | -0.9998226484 | -0.6253121504 | 0.000113 | | 8 | -0.9998226897 | -0.6253146330 | 0.000045 | | 9 | -0.9998226961 | -0.6253156199 | 0.000018 | | 10 | -0.9998226971 | -0.6253160116 | 0.000007 | | 11 | -0.9998226972 | -0.6253161668 | 0.000003 | | 12 | -0.9998226972 | -0.6253162283 | 0.000001 | | 13 | -0.9998226972 | -0.6253162526 | 0.000000 | | 14 | -0.9998226972 | -0.6253162623 | 0.000000 | | 15 | -0.9998226972 | -0.6253162661 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.2857511361 au One-electron a energy: -1.2857511361 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0006080833 au Kinetic a energy: 1.0006080833 au Kinetic b energy: 0.0000000000 au Potential energy: -2.2863592194 au Potential a energy: -2.2863592194 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1429075711 au Two-electron aa energy: 0.1429075711 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7682238372 au Hartree aa energy: 0.7682238372 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6253162661 au Exchange a energy: -0.6253162661 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1428435650 au Nuclear repulsion: 0.1430208677 au UHF energy: -0.9998226972 au ------------------------------------------------- UHF HOMO a energy: -13.490391 eV UHF LUMO a energy: 5.993815 eV UHF HOMOa-LUMOa gap: 19.484206 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.886516 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 -0.70917448 0.72075275 -0.00022913 -0.09172169 -0.02251702 2 0.00347840 -0.00349840 -0.14713982 -0.18863999 0.01510871 3 0.00644896 -0.00445118 1.64802935 1.96745183 -0.25503010 4 0.00297077 -0.00082003 -1.26771196 -1.53965820 0.25507808 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00007879 -0.00010757 -0.05915018 0.07922288 -0.55041642 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00009490 0.00019445 0.21297249 -0.28519684 1.98880710 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.00049502 -0.00058888 -0.11393263 0.15863028 -1.06926986 14 -0.00051253 0.00050739 -0.01571628 -0.01748073 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0.00000000 0.00000000 1.01760947 0.04574922 0.09171833 43 -1.88957545 6.11753492 0.00000000 0.00000000 0.00000000 44 -6.11753492 -1.88957545 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 -6.51326392 -0.16841714 -0.34075841 46 0.14019146 -0.45387242 0.00000000 0.00000000 0.00000000 47 0.45387242 0.14019146 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 0.51319373 0.05102553 0.08362940 49 0.00000000 0.00000000 0.09546241 3.50432211 -3.51806005 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00010961 -0.00035487 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 0.09546241 3.50432211 -3.51806005 53 0.00035487 0.00010961 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 0.10713982 3.51222939 -3.50782539 55 0.00000000 0.00000000 -0.15731726 3.27301644 -3.28208917 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00008747 0.00028320 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 -0.15731726 3.27301644 -3.28208917 59 -0.00028320 -0.00008747 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 -0.16738497 3.25878363 -3.30013978 61 1.05944919 -3.42998604 0.00000000 0.00000000 0.00000000 62 1.53393639 0.47380008 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 1.61891849 0.03105701 0.06584448 64 0.47380008 -1.53393639 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.47381331 -1.53397922 0.00000000 0.00000000 0.00000000 67 3.42998604 1.05944919 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 1.61891849 0.03105701 0.06584448 69 1.53397922 0.47381331 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 3.62167615 0.07177411 0.15016362 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.50417326 2 -0.49576272 3 0.22026864 4 0.26404358 5 0.45565223 6 0.47526712 7 0.47526712 8 0.48147244 9 0.48147244 10 0.52869910 11 1.12512327 12 1.13037205 13 1.78288347 14 1.82051246 15 1.82051246 16 1.83069666 17 1.83069666 18 1.89581426 19 2.06815720 20 2.06815720 21 2.06821185 22 2.06821185 23 2.06821473 24 2.06821473 25 2.06825656 26 2.06825656 27 2.06958232 28 2.07328530 29 3.05488773 30 3.06234060 31 4.38780566 32 4.42569935 33 4.42569935 34 4.43612209 35 4.43612209 36 4.50326730 37 6.05512477 38 6.05512477 39 6.05512581 40 6.05512581 41 6.05512952 42 6.05512952 43 6.05512971 44 6.05512971 45 6.05513542 46 6.05513542 47 6.05513558 48 6.05513558 49 6.05517988 50 6.05523071 51 8.12099242 52 8.12099242 53 8.12101540 54 8.12101540 55 8.12101671 56 8.12101671 57 8.12102887 58 8.12102887 59 8.12173689 60 8.12276828 61 9.63808942 62 9.64081277 63 9.67944652 64 9.69778451 65 9.69778451 66 9.70291924 67 9.70291924 68 9.73869244 69 22.37308827 70 22.48836532 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.03257887 2 0.06209309 3 0.34357113 4 0.36368820 5 0.52160810 6 0.54146475 7 0.54146475 8 0.54796735 9 0.54796735 10 0.59826429 11 1.22030621 12 1.22500217 13 1.85300561 14 1.88957162 15 1.88957162 16 1.89948537 17 1.89948537 18 1.96265773 19 2.11297875 20 2.11297875 21 2.11301902 22 2.11301902 23 2.11302132 24 2.11302132 25 2.11304702 26 2.11304702 27 2.11446579 28 2.11820897 29 3.13058430 30 3.13799041 31 4.43675792 32 4.47400999 33 4.47400999 34 4.48425556 35 4.48425556 36 4.55033577 37 6.08684573 38 6.08684573 39 6.08684590 40 6.08684590 41 6.08685033 42 6.08685033 43 6.08685050 44 6.08685050 45 6.08685698 46 6.08685698 47 6.08685715 48 6.08685715 49 6.08690124 50 6.08694888 51 8.16516437 52 8.16516437 53 8.16518569 54 8.16518569 55 8.16518681 56 8.16518681 57 8.16519725 58 8.16519725 59 8.16590980 60 8.16692115 61 9.69955598 62 9.70204560 63 9.72326047 64 9.74088457 65 9.74088457 66 9.74596186 67 9.74596186 68 9.78204413 69 22.38509906 70 22.50040478 Total CPU time for UHF = 1.324 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.745 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 | 0.733659 | 19.963889 | | 2 | 0.739400 | 20.120103 | | 3 | 0.791562 | 21.539498 | | 4 | 0.796927 | 21.685487 | | 5 | 0.972030 | 26.450272 | | 6 | 0.977495 | 26.598993 | | 7 | 0.977495 | 26.598993 | | 8 | 0.978338 | 26.621944 | | 9 | 0.978338 | 26.621944 | | 10 | 0.981440 | 26.706348 | | 11 | 1.040370 | 28.309903 | | 12 | 1.040370 | 28.309903 | | 13 | 1.044367 | 28.418665 | | 14 | 1.044367 | 28.418665 | | 15 | 1.071795 | 29.165023 | | 16 | 1.072171 | 29.175253 | | 17 | 1.627700 | 44.291981 | | 18 | 1.628098 | 44.302814 | | 19 | 1.704517 | 46.382271 | | 20 | 1.704947 | 46.393981 | ------------------------------------------------------------- *** 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| -13.719253 0.886516| 0.016118 -0.689922| 0.964717 0.984150| -13.703704 0.207529| | 2| -13.490391 1.689639| 0.008571 -0.819089| 0.964411 0.980985| -13.482125 0.886125| | 3| 5.993815 9.349047| -0.152152 -1.054118| 0.994100 0.967995| 5.842560 8.328666| | 4| 7.184992 9.896460| -0.136187 -0.904460| 0.994914 0.971690| 7.049497 9.017605| | 5| 12.398929 14.193679| -0.268449 -0.559913| 0.991185 0.978424| 12.132846 13.645847| | 6| 12.932677 14.734006| -0.281242 -0.562581| 0.990894 0.978959| 12.653996 14.183263| | 7| 12.932677 14.734006| -0.281242 -0.562581| 0.990894 0.978959| 12.653996 14.183263| | 8| 13.101532 14.910951| -0.286416 -0.570760| 0.990722 0.978551| 12.817773 14.352434| | 9| 13.101532 14.910951| -0.286416 -0.570760| 0.990722 0.978551| 12.817773 14.352434| | 10| 14.386635 16.279601| -0.328419 -0.663612| 0.989230 0.971175| 14.061754 15.635118| | 11| 30.616164 33.206223| -0.548457 -0.450120| 0.815847 0.613265| 30.168707 32.930180| | 12| 30.758990 33.334007| -0.570053 -0.494218| 0.834473 0.646996| 30.283296 33.014250| | 13| 48.514730 50.422851| -0.771135 -0.929463| 0.944980 0.928679| 47.786024 49.559678| | 14| 49.538667 51.417863| -0.836251 -1.026620| 0.949047 0.933218| 48.745026 50.459802| | 15| 49.538667 51.417863| -0.836251 -1.026620| 0.949047 0.933218| 48.745026 50.459802| | 16| 49.815794 51.687630| -0.851792 -1.047377| 0.947705 0.931963| 49.008547 50.711514| | 17| 49.815794 51.687630| -0.851792 -1.047377| 0.947705 0.931963| 49.008547 50.711514| | 18| 51.587734 53.406637| -0.955312 -1.050198| 0.792870 0.497067| 50.830295 52.884618| | 19| 56.277424 57.497080| -0.567344 -0.658742| 0.942449 0.945426| 55.742731 56.874289| | 20| 56.277424 57.497080| -0.567344 -0.658742| 0.942449 0.945426| 55.742731 56.874289| | 21| 56.278911 57.498176| -0.556559 -0.656522| 0.955799 0.951037| 55.746953 56.873799| | 22| 56.278911 57.498176| -0.556559 -0.656522| 0.955799 0.951037| 55.746953 56.873799| | 23| 56.278989 57.498239| -0.556059 -0.655983| 0.955768 0.951001| 55.747526 56.874398| | 24| 56.278989 57.498239| -0.556059 -0.655983| 0.955768 0.951001| 55.747526 56.874398| | 25| 56.280128 57.498938| -0.560402 -0.653039| 0.943962 0.945658| 55.751129 56.881386| | 26| 56.280128 57.498938| -0.560402 -0.653039| 0.943962 0.945658| 55.751129 56.881386| | 27| 56.316203 57.537545| -0.585819 -0.661436| 0.898898 0.938601| 55.789612 56.916720| | 28| 56.416967 57.639402| -0.578186 -0.663154| 0.909363 0.939488| 55.891185 57.016376| | 29| 83.127729 85.187538| 0.508750 0.342690| 0.693717 0.700987| 83.480658 85.427759| | 30| 83.330532 85.389068| 0.502431 0.320509| 0.696057 0.699823| 83.680253 85.613367| | 31| 119.398274 120.730332| -0.598600 -0.628800| 0.860069 0.881775| 118.883436 120.175872| | 32| 120.429413 121.744013| -0.707843 -0.717284| 0.773197 0.809764| 119.882111 121.163182| | 33| 120.429413 121.744013| -0.707843 -0.717284| 0.773197 0.809764| 119.882111 121.163182| | 34| 120.713031 122.022809| -0.655553 -0.762028| 0.674594 0.844231| 120.270799 121.379482| | 35| 120.713031 122.022809| -0.655553 -0.762028| 0.674594 0.844231| 120.270799 121.379482| | 36| 122.540145 123.820943| -0.766431 -0.818703| 0.796802 0.840509| 121.929451 123.132816| | 37| 164.768338 165.631509| -0.760512 -0.798909| 0.959801 0.957855| 164.038397 164.866270| | 38| 164.768338 165.631509| -0.760512 -0.798909| 0.959801 0.957855| 164.038397 164.866270| | 39| 164.768366 165.631513| -0.760583 -0.798909| 0.959795 0.957855| 164.038362 164.866275| | 40| 164.768366 165.631513| -0.760583 -0.798909| 0.959795 0.957855| 164.038362 164.866275| | 41| 164.768467 165.631634| -0.760952 -0.799362| 0.960082 0.957960| 164.037891 164.865877| | 42| 164.768467 165.631634| -0.760952 -0.799362| 0.960082 0.957960| 164.037891 164.865877| | 43| 164.768472 165.631639| -0.760953 -0.799361| 0.960082 0.957960| 164.037895 164.865882| | 44| 164.768472 165.631639| -0.760953 -0.799361| 0.960082 0.957960| 164.037895 164.865882| | 45| 164.768627 165.631815| -0.761198 -0.799629| 0.960110 0.957990| 164.037793 164.865779| | 46| 164.768627 165.631815| -0.761198 -0.799629| 0.960110 0.957990| 164.037793 164.865779| | 47| 164.768632 165.631820| -0.761198 -0.799629| 0.960110 0.957990| 164.037798 164.865784| | 48| 164.768632 165.631820| -0.761198 -0.799629| 0.960110 0.957990| 164.037798 164.865784| | 49| 164.769837 165.633019| -0.760063 -0.798628| 0.959755 0.957789| 164.040363 164.868102| | 50| 164.771220 165.634316| -0.760204 -0.798747| 0.959747 0.957804| 164.041617 164.869272| | 51| 220.983460 222.185440| -2.221838 -2.315883| 0.866559 0.859603| 219.058106 220.194699| | 52| 220.983460 222.185440| -2.221838 -2.315883| 0.866559 0.859603| 219.058106 220.194699| | 53| 220.984085 222.186020| -2.228939 -2.323297| 0.867280 0.860703| 219.050971 220.186352| | 54| 220.984085 222.186020| -2.228939 -2.323297| 0.867280 0.860703| 219.050971 220.186352| | 55| 220.984121 222.186050| -2.228925 -2.323283| 0.867279 0.860702| 219.051020 220.186396| | 56| 220.984121 222.186050| -2.228925 -2.323283| 0.867279 0.860702| 219.051020 220.186396| | 57| 220.984451 222.186334| -2.221874 -2.315930| 0.866582 0.859652| 219.059015 220.195441| | 58| 220.984451 222.186334| -2.221874 -2.315930| 0.866582 0.859652| 219.059015 220.195441| | 59| 221.003718 222.205724| -2.222433 -2.323777| 0.858359 0.838905| 219.096072 220.256297| | 60| 221.031783 222.233244| -2.224312 -2.316828| 0.863255 0.851143| 219.111634 220.261292| | 61| 262.265772 263.938362| -2.738900 -2.838490| 0.888334 0.887292| 259.832713 261.419794| | 62| 262.339878 264.006108| -2.733739 -2.857932| 0.887994 0.885803| 259.912334 261.474543| | 63| 263.391156 264.583394| -1.674139 -1.785879| 0.930187 0.924895| 261.833893 262.931643| | 64| 263.890158 265.062970| -1.698276 -1.766015| 0.929217 0.926016| 262.312091 263.427612| | 65| 263.890158 265.062970| -1.698276 -1.766015| 0.929217 0.926016| 262.312091 263.427612| | 66| 264.029881 265.201130| -1.708045 -1.776104| 0.928563 0.925331| 262.443853 263.557647| | 67| 264.029881 265.201130| -1.708045 -1.776104| 0.928563 0.925331| 262.443853 263.557647| | 68| 265.003319 266.182979| -1.803797 -1.894778| 0.914675 0.912316| 263.353432 264.454343| | 69| 608.802741 609.129572| -0.928204 -0.931848| 0.968030 0.967784| 607.904213 608.227744| | 70| 611.939590 612.267200| -1.049900 -1.054541| 0.959026 0.958683| 610.932708 611.256230| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: 0.207529 eV UG0W0 HOMO-LUMO gap : 0.207529 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028112 au RPA@UG0W0 correlation energy: -0.028289 au GM@UG0W0 total energy : -1.053970 au GM@UG0W0 correlation energy: -0.054147 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.023983 | 0.652599 | | 2 | 0.024140 | 0.656874 | | 3 | 0.369604 | 10.057424 | | 4 | 0.369828 | 10.063540 | | 5 | 0.456218 | 12.414332 | | 6 | 0.456550 | 12.423347 | | 7 | 0.582082 | 15.839248 | | 8 | 0.583623 | 15.881186 | | 9 | 0.598484 | 16.285584 | | 10 | 0.598484 | 16.285584 | | 11 | 0.598649 | 16.290056 | | 12 | 0.598649 | 16.290056 | | 13 | 0.708339 | 19.274874 | | 14 | 0.709315 | 19.301450 | | 15 | 0.882806 | 24.022373 | | 16 | 0.884121 | 24.058161 | | 17 | 0.884121 | 24.058161 | | 18 | 0.884316 | 24.063460 | | 19 | 0.884316 | 24.063460 | | 20 | 0.884567 | 24.070299 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.652599 eV f = 0.0000 = 0.0031 ------------------------------------------------------------- 1A -> 2B = 0.632816 1A -> 4B = 0.260612 2A -> 1B = 0.653623 2A -> 3B = -0.308370 ------------------------------------------------------------- Excitation n. 2: 0.656874 eV f = 0.0000 = 1.9969 ------------------------------------------------------------- 1A -> 1B = 0.635941 1A -> 3B = -0.301999 2A -> 2B = 0.651279 2A -> 4B = 0.265991 ------------------------------------------------------------- Excitation n. 3: 10.057424 eV f = 0.0000 = 0.2945 ------------------------------------------------------------- 1A -> 2B = 0.620518 1A -> 4B = 0.135359 2A -> 1B = -0.745499 2A -> 3B = -0.184887 ------------------------------------------------------------- Excitation n. 4: 10.063540 eV f = 0.0000 = 0.2810 ------------------------------------------------------------- 1A -> 1B = -0.757779 1A -> 3B = -0.157593 2A -> 2B = 0.616361 2A -> 4B = 0.116834 ------------------------------------------------------------- Excitation n. 5: 12.414332 eV f = 0.0000 = 0.9450 ------------------------------------------------------------- 1A -> 1B = 0.131577 1A -> 3B = 0.649191 1A -> 5B = -0.109252 2A -> 2B = 0.435761 2A -> 4B = -0.582681 ------------------------------------------------------------- Excitation n. 6: 12.423347 eV f = 0.0000 = 0.9203 ------------------------------------------------------------- 1A -> 2B = -0.457407 1A -> 4B = 0.548038 2A -> 1B = -0.115526 2A -> 3B = -0.667717 2A -> 5B = 0.106368 ------------------------------------------------------------- Excitation n. 7: 15.839248 eV f = 0.0000 = 0.9273 ------------------------------------------------------------- 1A -> 4B = -0.418379 1A -> 10B = 0.505155 2A -> 3B = -0.376736 2A -> 5B = -0.646490 ------------------------------------------------------------- Excitation n. 8: 15.881186 eV f = 0.0000 = 0.9208 ------------------------------------------------------------- 1A -> 3B = 0.400482 1A -> 5B = 0.624107 2A -> 4B = 0.410050 2A -> 10B = -0.520565 ------------------------------------------------------------- Excitation n. 9: 16.285584 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.676568 1A -> 9B = 0.118339 2A -> 6B = -0.285359 2A -> 7B = -0.664374 ------------------------------------------------------------- Excitation n. 10: 16.285584 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.118339 1A -> 9B = -0.676568 2A -> 6B = -0.664374 2A -> 7B = 0.285359 ------------------------------------------------------------- Excitation n. 11: 16.290056 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.480646 1A -> 7B = -0.510056 2A -> 8B = 0.698431 2A -> 9B = -0.124838 ------------------------------------------------------------- Excitation n. 12: 16.290056 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.510056 1A -> 7B = 0.480646 2A -> 8B = -0.124838 2A -> 9B = -0.698431 ------------------------------------------------------------- Excitation n. 13: 19.274874 eV f = 0.0000 = 0.8715 ------------------------------------------------------------- 1A -> 3B = 0.530710 1A -> 5B = -0.446996 2A -> 4B = 0.624604 2A -> 10B = 0.353489 ------------------------------------------------------------- Excitation n. 14: 19.301450 eV f = 0.0000 = 0.8717 ------------------------------------------------------------- 1A -> 4B = -0.649120 1A -> 10B = -0.331435 2A -> 3B = -0.511623 2A -> 5B = 0.451086 ------------------------------------------------------------- Excitation n. 15: 24.022373 eV f = 0.0000 = 0.9973 ------------------------------------------------------------- 1A -> 3B = -0.100020 1A -> 5B = -0.622767 2A -> 10B = -0.768548 ------------------------------------------------------------- Excitation n. 16: 24.058161 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.548519 1A -> 7B = -0.453120 2A -> 8B = -0.670981 2A -> 9B = 0.208667 ------------------------------------------------------------- Excitation n. 17: 24.058161 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.453120 1A -> 7B = 0.548519 2A -> 8B = 0.208667 2A -> 9B = 0.670981 ------------------------------------------------------------- Excitation n. 18: 24.063460 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.668737 1A -> 9B = 0.279677 2A -> 6B = -0.570146 2A -> 7B = -0.386583 ------------------------------------------------------------- Excitation n. 19: 24.063460 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.279677 1A -> 9B = -0.668737 2A -> 6B = 0.386583 2A -> 7B = -0.570146 ------------------------------------------------------------- Excitation n. 20: 24.070299 eV f = 0.0000 = 0.9968 ------------------------------------------------------------- 1A -> 10B = -0.788047 2A -> 3B = -0.103535 2A -> 5B = -0.597611 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 = -0.9998226972 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.628 seconds Total CPU time for QuAcK = 18.490 seconds