210 significant shell pairs computed in 0.000101 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.256686 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 6.3305825203 ------------------ Nuclear repulsion energy = 0.1579633465 ------------------ 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 = 0.902 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7978985644 | -0.3951285986 | 1.000000 | | 2 | -0.8681431644 | -0.4109306846 | 0.085378 | | 3 | -0.9594772767 | -0.5219470634 | 0.071663 | | 4 | -0.9938884725 | -0.5872768770 | 0.027274 | | 5 | -0.9991459951 | -0.6104313287 | 0.008823 | | 6 | -0.9998301842 | -0.6190947949 | 0.003611 | | 7 | -0.9999225091 | -0.6225082299 | 0.001474 | | 8 | -0.9999356581 | -0.6238717160 | 0.000596 | | 9 | -0.9999376065 | -0.6244169907 | 0.000240 | | 10 | -0.9999379024 | -0.6246346808 | 0.000096 | | 11 | -0.9999379480 | -0.6247214176 | 0.000038 | | 12 | -0.9999379550 | -0.6247559194 | 0.000015 | | 13 | -0.9999379561 | -0.6247696257 | 0.000006 | | 14 | -0.9999379563 | -0.6247750653 | 0.000002 | | 15 | -0.9999379563 | -0.6247772226 | 0.000001 | | 16 | -0.9999379563 | -0.6247780777 | 0.000000 | | 17 | -0.9999379563 | -0.6247784165 | 0.000000 | | 18 | -0.9999379563 | -0.6247785507 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3159363693 au One-electron a energy: -0.6579681847 au One-electron b energy: -0.6579681847 au Kinetic energy: 0.9993958567 au Kinetic a energy: 0.4996979283 au Kinetic b energy: 0.4996979283 au Potential energy: -2.3153322260 au Potential a energy: -1.1576661130 au Potential b energy: -1.1576661130 au ------------------------------------------------- Two-electron energy: 0.1580350665 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.1580350665 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.7828136172 au Hartree aa energy: 0.3123892753 au Hartree ab energy: 0.1580350665 au Hartree bb energy: 0.3123892753 au Exchange energy: -0.6247785507 au Exchange a energy: -0.3123892753 au Exchange b energy: -0.3123892753 au ------------------------------------------------- Electronic energy: -1.1579013028 au Nuclear repulsion: 0.1579633465 au UHF energy: -0.9999379563 au ------------------------------------------------- UHF HOMO a energy: -13.603873 eV UHF LUMO a energy: 1.268987 eV UHF HOMOa-LUMOa gap: 14.872860 eV ------------------------------------------------- UHF HOMO b energy: -13.603873 eV UHF LUMO b energy: 1.268987 eV UHF HOMOb-LUMOb gap : 14.872860 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.234423 (exact) : 0.000000 : 0.998162 ------------------------------------------------- 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 -1.01068253 0.05724071 0.06143802 0.04898489 0.07920192 2 0.00495463 -0.00419277 0.23760837 0.04960229 0.01301904 3 0.00769268 0.09596864 -2.56386964 -0.38622867 -0.25595694 4 0.00262738 -0.04315629 2.00868653 0.36421055 0.08331653 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00001990 -0.01260266 -0.01719615 -0.13949584 -0.62945207 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00006980 0.04347823 0.06183398 0.50021594 2.27601980 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 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-15.41779269 -15.01341677 40 -0.02337470 -0.21084753 0.00000000 0.00000000 0.00000000 41 0.21084753 -0.02337470 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -0.87638838 -0.03036077 -0.03503445 43 0.14821987 1.33699232 0.00000000 0.00000000 0.00000000 44 -1.33699232 0.14821987 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 5.31329030 0.11456136 0.13030053 46 -0.01165968 -0.10517414 0.00000000 0.00000000 0.00000000 47 0.10517414 -0.01165968 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -0.45610201 0.00711430 -0.05703310 49 0.00000000 0.00000000 0.00412457 3.54917147 3.47425530 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.00026720 -0.00241025 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 0.00412457 3.54917147 3.47425530 53 0.00241025 -0.00026720 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 -0.02688336 3.55074542 3.46863945 55 0.00000000 0.00000000 0.01328684 3.29624087 3.26110562 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00021812 0.00196750 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.01328684 3.29624087 3.26110562 59 -0.00196750 0.00021812 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.03976910 3.28997447 3.27430535 61 -0.08230205 -0.74239178 0.00000000 0.00000000 0.00000000 62 0.33200770 -0.03680660 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.30253616 -0.02581885 -0.02317689 64 -0.03680660 -0.33200770 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.03685081 -0.33240653 0.00000000 0.00000000 0.00000000 67 0.74239178 -0.08230205 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.30253616 -0.02581885 -0.02317689 69 0.33240653 -0.03685081 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -2.91778793 -0.05808248 -0.05248938 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49993312 2 0.04663442 3 0.24910261 4 0.35320199 5 0.45510194 6 0.47725186 7 0.47725186 8 0.54569862 9 0.54569862 10 0.61453536 11 1.12743742 12 1.22268157 13 1.78345485 14 1.82334030 15 1.82334030 16 1.89672169 17 1.89672169 18 1.97391574 19 2.06811831 20 2.06811831 21 2.06827065 22 2.06827065 23 2.08393402 24 2.11288888 25 2.11288888 26 2.11297514 27 2.11297514 28 2.13079051 29 3.05223841 30 3.13895941 31 4.39400234 32 4.42788581 33 4.42788581 34 4.48235771 35 4.48235771 36 4.58371952 37 6.05496540 38 6.05496540 39 6.05496654 40 6.05496654 41 6.05496838 42 6.05496838 43 6.05518882 44 6.08666008 45 6.08666008 46 6.08666015 47 6.08666015 48 6.08666016 49 6.08666016 50 6.08687401 51 8.12078940 52 8.12078940 53 8.12080404 54 8.12080404 55 8.12371148 56 8.16491988 57 8.16491988 58 8.16493348 59 8.16493348 60 8.16816585 61 9.63644185 62 9.68907456 63 9.69935653 64 9.69935653 65 9.70727035 66 9.74417409 67 9.74417409 68 9.78732286 69 22.24276648 70 22.63787315 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49993312 2 0.04663442 3 0.24910261 4 0.35320199 5 0.45510194 6 0.47725186 7 0.47725186 8 0.54569862 9 0.54569862 10 0.61453536 11 1.12743742 12 1.22268157 13 1.78345485 14 1.82334030 15 1.82334030 16 1.89672169 17 1.89672169 18 1.97391574 19 2.06811831 20 2.06811831 21 2.06827065 22 2.06827065 23 2.08393402 24 2.11288888 25 2.11288888 26 2.11297514 27 2.11297514 28 2.13079051 29 3.05223841 30 3.13895941 31 4.39400234 32 4.42788581 33 4.42788581 34 4.48235771 35 4.48235771 36 4.58371952 37 6.05496540 38 6.05496540 39 6.05496654 40 6.05496654 41 6.05496838 42 6.05496838 43 6.05518882 44 6.08666008 45 6.08666008 46 6.08666015 47 6.08666015 48 6.08666016 49 6.08666016 50 6.08687401 51 8.12078940 52 8.12078940 53 8.12080404 54 8.12080404 55 8.12371148 56 8.16491988 57 8.16491988 58 8.16493348 59 8.16493348 60 8.16816585 61 9.63644185 62 9.68907456 63 9.69935653 64 9.69935653 65 9.70727035 66 9.74417409 67 9.74417409 68 9.78732286 69 22.24276648 70 22.63787315 Total CPU time for UHF = 1.517 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.481 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 | 0.548539 | 14.926498 | | 2 | 0.548873 | 14.935600 | | 3 | 0.793439 | 21.590568 | | 4 | 0.793567 | 21.594069 | | 5 | 0.857130 | 23.323694 | | 6 | 0.857952 | 23.346054 | | 7 | 0.984584 | 26.791896 | | 8 | 0.995174 | 27.080050 | | 9 | 1.031113 | 28.058012 | | 10 | 1.031113 | 28.058012 | | 11 | 1.037461 | 28.230762 | | 12 | 1.037461 | 28.230762 | | 13 | 1.052086 | 28.628715 | | 14 | 1.052086 | 28.628715 | | 15 | 1.052260 | 28.633462 | | 16 | 1.052260 | 28.633462 | | 17 | 1.140643 | 31.038468 | | 18 | 1.141556 | 31.063319 | | 19 | 1.702184 | 46.318784 | | 20 | 1.703006 | 46.341143 | ------------------------------------------------------------- *** 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| -13.603873 -13.603873| 0.021613 0.021613| 0.963913 0.963913| -13.583040 -13.583040| | 2| 1.268987 1.268987| -0.755308 -0.755308| 0.982227 0.982227| 0.527104 0.527104| | 3| 6.778427 6.778427| -0.184248 -0.184248| 0.993295 0.993295| 6.595415 6.595415| | 4| 9.611116 9.611116| -0.953556 -0.953556| 0.969924 0.969924| 8.686238 8.686238| | 5| 12.383955 12.383955| -0.373098 -0.373098| 0.986629 0.986629| 12.015845 12.015845| | 6| 12.986685 12.986685| -0.294027 -0.294027| 0.990281 0.990281| 12.695515 12.695515| | 7| 12.986685 12.986685| -0.294027 -0.294027| 0.990281 0.990281| 12.695515 12.695515| | 8| 14.849216 14.849216| -0.572451 -0.572451| 0.978406 0.978406| 14.289126 14.289126| | 9| 14.849216 14.849216| -0.572451 -0.572451| 0.978406 0.978406| 14.289126 14.289126| | 10| 16.722359 16.722359| -0.552807 -0.552807| 0.917335 0.917335| 16.215250 16.215250| | 11| 30.679135 30.679135| -0.477302 -0.477302| 0.792710 0.792710| 30.300773 30.300773| | 12| 33.270860 33.270860| -0.486831 -0.486831| 0.510661 0.510661| 33.022255 33.022255| | 13| 48.530278 48.530278| -0.644850 -0.644850| 0.821140 0.821140| 48.000766 48.000766| | 14| 49.615617 49.615617| -0.847344 -0.847344| 0.946784 0.946784| 48.813365 48.813365| | 15| 49.615617 49.615617| -0.847344 -0.847344| 0.946784 0.946784| 48.813365 48.813365| | 16| 51.612426 51.612426| -1.048007 -1.048007| 0.931854 0.931854| 50.635837 50.635837| | 17| 51.612426 51.612426| -1.048007 -1.048007| 0.931854 0.931854| 50.635837 50.635837| | 18| 53.712983 53.712983| -1.091105 -1.091105| 0.813942 0.813942| 52.824887 52.824887| | 19| 56.276366 56.276366| -0.565400 -0.565400| 0.955153 0.955153| 55.736323 55.736323| | 20| 56.276366 56.276366| -0.565400 -0.565400| 0.955153 0.955153| 55.736323 55.736323| | 21| 56.280511 56.280511| -0.543064 -0.543064| 0.950943 0.950943| 55.764088 55.764088| | 22| 56.280511 56.280511| -0.543064 -0.543064| 0.950943 0.950943| 55.764088 55.764088| | 23| 56.706733 56.706733| -0.635002 -0.635002| 0.849276 0.849276| 56.167441 56.167441| | 24| 57.494635 57.494635| -0.665329 -0.665329| 0.950408 0.950408| 56.862301 56.862301| | 25| 57.494635 57.494635| -0.665329 -0.665329| 0.950408 0.950408| 56.862301 56.862301| | 26| 57.496982 57.496982| -0.644474 -0.644474| 0.946464 0.946464| 56.887011 56.887011| | 27| 57.496982 57.496982| -0.644474 -0.644474| 0.946464 0.946464| 56.887011 56.887011| | 28| 57.981763 57.981763| -0.687491 -0.687491| 0.726281 0.726281| 57.482451 57.482451| | 29| 83.055638 83.055638| 0.322362 0.322362| 0.653093 0.653093| 83.266170 83.266170| | 30| 85.415436 85.415436| 0.755843 0.755843| 0.404060 0.404060| 85.720842 85.720842| | 31| 119.566894 119.566894| -0.538304 -0.538304| 0.856338 0.856338| 119.105924 119.105924| | 32| 120.488910 120.488910| -0.737368 -0.737368| 0.719649 0.719649| 119.958264 119.958264| | 33| 120.488910 120.488910| -0.737368 -0.737368| 0.719649 0.719649| 119.958264 119.958264| | 34| 121.971166 121.971166| -0.773268 -0.773268| 0.865233 0.865233| 121.302109 121.302109| | 35| 121.971166 121.971166| -0.773268 -0.773268| 0.865233 0.865233| 121.302109 121.302109| | 36| 124.729361 124.729361| -0.857401 -0.857401| 0.878035 0.878035| 123.976533 123.976533| | 37| 164.764001 164.764001| -0.773281 -0.773281| 0.959354 0.959354| 164.022151 164.022151| | 38| 164.764001 164.764001| -0.773281 -0.773281| 0.959354 0.959354| 164.022151 164.022151| | 39| 164.764032 164.764032| -0.772229 -0.772229| 0.959319 0.959319| 164.023218 164.023218| | 40| 164.764032 164.764032| -0.772229 -0.772229| 0.959319 0.959319| 164.023218 164.023218| | 41| 164.764082 164.764082| -0.770991 -0.770991| 0.959249 0.959249| 164.024509 164.024509| | 42| 164.764082 164.764082| -0.770991 -0.770991| 0.959249 0.959249| 164.024509 164.024509| | 43| 164.770080 164.770080| -0.770605 -0.770605| 0.958979 0.958979| 164.031086 164.031086| | 44| 165.626457 165.626457| -0.809510 -0.809510| 0.956682 0.956682| 164.852013 164.852013| | 45| 165.626457 165.626457| -0.809510 -0.809510| 0.956682 0.956682| 164.852013 164.852013| | 46| 165.626459 165.626459| -0.811647 -0.811647| 0.957241 0.957241| 164.849517 164.849517| | 47| 165.626459 165.626459| -0.811647 -0.811647| 0.957241 0.957241| 164.849517 164.849517| | 48| 165.626459 165.626459| -0.810586 -0.810586| 0.957203 0.957203| 164.850563 164.850563| | 49| 165.626459 165.626459| -0.810586 -0.810586| 0.957203 0.957203| 164.850563 164.850563| | 50| 165.632278 165.632278| -0.809849 -0.809849| 0.953705 0.953705| 164.859921 164.859921| | 51| 220.977935 220.977935| -2.242565 -2.242565| 0.865934 0.865934| 219.036023 219.036023| | 52| 220.977935 220.977935| -2.242565 -2.242565| 0.865934 0.865934| 219.036023 219.036023| | 53| 220.978334 220.978334| -2.228410 -2.228410| 0.864075 0.864075| 219.052822 219.052822| | 54| 220.978334 220.978334| -2.228410 -2.228410| 0.864075 0.864075| 219.052822 219.052822| | 55| 221.057449 221.057449| -2.232883 -2.232883| 0.862281 0.862281| 219.132077 219.132077| | 56| 222.178787 222.178787| -2.337497 -2.337497| 0.859135 0.859135| 220.170561 220.170561| | 57| 222.178787 222.178787| -2.337497 -2.337497| 0.859135 0.859135| 220.170561 220.170561| | 58| 222.179157 222.179157| -2.323682 -2.323682| 0.857754 0.857754| 220.186009 220.186009| | 59| 222.179157 222.179157| -2.323682 -2.323682| 0.857754 0.857754| 220.186009 220.186009| | 60| 222.267114 222.267114| -2.329942 -2.329942| 0.849590 0.849590| 220.287619 220.287619| | 61| 262.220939 262.220939| -2.763360 -2.763360| 0.877197 0.877197| 259.796929 259.796929| | 62| 263.653148 263.653148| -1.804233 -1.804233| 0.796707 0.796707| 262.215702 262.215702| | 63| 263.932935 263.932935| -1.713565 -1.713565| 0.928590 0.928590| 262.341735 262.341735| | 64| 263.932935 263.932935| -1.713565 -1.713565| 0.928590 0.928590| 262.341735 262.341735| | 65| 264.148281 264.148281| -2.723593 -2.723593| 0.777466 0.777466| 262.030781 262.030781| | 66| 265.152483 265.152483| -1.785580 -1.785580| 0.925037 0.925037| 263.500754 263.500754| | 67| 265.152483 265.152483| -1.785580 -1.785580| 0.925037 0.925037| 263.500754 263.500754| | 68| 266.326620 266.326620| -1.857408 -1.857408| 0.907152 0.907152| 264.641669 264.641669| | 69| 605.256505 605.256505| -0.843875 -0.843875| 0.972642 0.972642| 604.435716 604.435716| | 70| 616.007905 616.007905| -1.397484 -1.397484| 0.912394 0.912394| 614.732850 614.732850| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.583040 eV UG0W0 LUMO energy: 0.527104 eV UG0W0 HOMO-LUMO gap : 14.110143 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028286 au RPA@UG0W0 correlation energy: -0.028348 au GM@UG0W0 total energy : -1.054145 au GM@UG0W0 correlation energy: -0.054207 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.355973 | 9.686524 | | 2 | 0.356248 | 9.694011 | | 3 | 0.483624 | 13.160085 | | 4 | 0.484980 | 13.196985 | | 5 | 0.577542 | 15.715707 | | 6 | 0.589163 | 16.031953 | | 7 | 0.604831 | 16.458296 | | 8 | 0.604831 | 16.458296 | | 9 | 0.611990 | 16.653107 | | 10 | 0.611990 | 16.653107 | | 11 | 0.702340 | 19.111647 | | 12 | 0.704294 | 19.164826 | | 13 | 0.869692 | 23.665522 | | 14 | 0.869692 | 23.665522 | | 15 | 0.869812 | 23.668784 | | 16 | 0.869812 | 23.668784 | | 17 | 0.892211 | 24.278285 | | 18 | 0.893778 | 24.320951 | | 19 | 1.245535 | 33.892734 | | 20 | 1.245610 | 33.894768 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.464464 0.215727 0.051235 3 -0.000000 0.000000 -0.251828 0.063418 0.020447 4 -0.000000 0.000000 0.000000 0.000000 0.000000 5 -0.000000 -0.000000 -1.178198 1.388151 0.534477 6 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 -0.000000 0.000000 -0.000000 0.000000 0.000000 8 -0.000000 -0.000000 0.000000 0.000000 0.000000 9 -1.319271 0.209143 0.000000 1.784216 0.727949 10 -0.209143 -1.319271 0.000000 1.784216 0.727949 11 0.000000 0.000000 0.396750 0.157410 0.073704 12 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 0.005886 0.013002 0.000000 0.000204 0.000118 14 -0.013002 0.005886 0.000000 0.000204 0.000118 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 0.148625 0.022089 0.013162 19 -0.000000 0.000000 0.004769 0.000023 0.000019 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.686524 eV f = 0.0000 = 0.2499 ------------------------------------------------------------- 1A -> 2A = -0.698192 1B -> 2B = -0.698192 ------------------------------------------------------------- Excitation n. 2: 9.694011 eV f = 0.0512 = 0.2653 ------------------------------------------------------------- 1A -> 2A = 0.698674 1B -> 2B = -0.698674 ------------------------------------------------------------- Excitation n. 3: 13.160085 eV f = 0.0204 = 0.9691 ------------------------------------------------------------- 1A -> 3A = -0.697189 1B -> 3B = 0.697189 ------------------------------------------------------------- Excitation n. 4: 13.196985 eV f = 0.0000 = 0.9705 ------------------------------------------------------------- 1A -> 3A = 0.696587 1B -> 3B = 0.696587 ------------------------------------------------------------- Excitation n. 5: 15.715707 eV f = 0.5345 = 0.9053 ------------------------------------------------------------- 1A -> 4A = -0.470000 1A -> 5A = -0.479769 1A -> 10A = 0.197116 1B -> 4B = 0.470000 1B -> 5B = -0.479769 1B -> 10B = -0.197116 ------------------------------------------------------------- Excitation n. 6: 16.031953 eV f = 0.0000 = 0.8847 ------------------------------------------------------------- 1A -> 4A = -0.490635 1A -> 5A = -0.463372 1A -> 10A = 0.195163 1B -> 4B = -0.490635 1B -> 5B = 0.463372 1B -> 10B = 0.195163 ------------------------------------------------------------- Excitation n. 7: 16.458296 eV f = 0.0000 = 1.0026 ------------------------------------------------------------- 1A -> 6A = 0.132296 1A -> 7A = 0.690823 1B -> 6B = -0.157518 1B -> 7B = -0.685512 ------------------------------------------------------------- Excitation n. 8: 16.458296 eV f = 0.0000 = 1.0026 ------------------------------------------------------------- 1A -> 6A = 0.690823 1A -> 7A = -0.132296 1B -> 6B = 0.685512 1B -> 7B = -0.157518 ------------------------------------------------------------- Excitation n. 9: 16.653107 eV f = 0.7279 = 0.9982 ------------------------------------------------------------- 1A -> 6A = -0.140171 1A -> 7A = -0.688529 1B -> 6B = -0.149387 1B -> 7B = -0.686588 ------------------------------------------------------------- Excitation n. 10: 16.653107 eV f = 0.7279 = 0.9982 ------------------------------------------------------------- 1A -> 6A = -0.688529 1A -> 7A = 0.140171 1B -> 6B = 0.686588 1B -> 7B = -0.149387 ------------------------------------------------------------- Excitation n. 11: 19.111647 eV f = 0.0737 = 0.8993 ------------------------------------------------------------- 1A -> 4A = -0.524426 1A -> 5A = 0.457278 1A -> 10A = -0.117612 1B -> 4B = 0.524426 1B -> 5B = 0.457278 1B -> 10B = 0.117612 ------------------------------------------------------------- Excitation n. 12: 19.164826 eV f = 0.0000 = 0.8959 ------------------------------------------------------------- 1A -> 4A = 0.505491 1A -> 5A = -0.475796 1A -> 10A = 0.127461 1B -> 4B = 0.505491 1B -> 5B = 0.475796 1B -> 10B = 0.127461 ------------------------------------------------------------- Excitation n. 13: 23.665522 eV f = 0.0001 = 1.0017 ------------------------------------------------------------- 1A -> 8A = -0.556507 1A -> 9A = -0.429697 1B -> 8B = 0.653141 1B -> 9B = -0.260281 ------------------------------------------------------------- Excitation n. 14: 23.665522 eV f = 0.0001 = 1.0017 ------------------------------------------------------------- 1A -> 8A = -0.429697 1A -> 9A = 0.556507 1B -> 8B = 0.260281 1B -> 9B = 0.653141 ------------------------------------------------------------- Excitation n. 15: 23.668784 eV f = 0.0000 = 0.9974 ------------------------------------------------------------- 1A -> 8A = 0.557040 1A -> 9A = 0.430212 1B -> 8B = 0.653795 1B -> 9B = -0.260629 ------------------------------------------------------------- Excitation n. 16: 23.668784 eV f = 0.0000 = 0.9974 ------------------------------------------------------------- 1A -> 8A = 0.430212 1A -> 9A = -0.557040 1B -> 8B = 0.260629 1B -> 9B = 0.653795 ------------------------------------------------------------- Excitation n. 17: 24.278285 eV f = 0.0000 = 1.0152 ------------------------------------------------------------- 1A -> 5A = 0.226322 1A -> 10A = 0.666302 1B -> 5B = -0.226322 1B -> 10B = 0.666302 ------------------------------------------------------------- Excitation n. 18: 24.320951 eV f = 0.0132 = 0.9741 ------------------------------------------------------------- 1A -> 5A = -0.222506 1A -> 10A = -0.667587 1B -> 5B = -0.222506 1B -> 10B = 0.667587 ------------------------------------------------------------- Excitation n. 19: 33.892734 eV f = 0.0000 = 1.0018 ------------------------------------------------------------- 1A -> 11A = -0.704529 1B -> 11B = -0.704529 ------------------------------------------------------------- Excitation n. 20: 33.894768 eV f = 0.0000 = 0.9987 ------------------------------------------------------------- 1A -> 11A = 0.704389 1B -> 11B = -0.704389 Thomas-Reiche-Kuhn sum rule = 2.149177 ------------------------------------------------------------------------------- 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 = -0.9999379563 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.485 seconds Total CPU time for QuAcK = 18.386 seconds