210 significant shell pairs computed in 0.000096 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.306632 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 6.0471236015 ------------------ Nuclear repulsion energy = 0.1653678783 ------------------ 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 = 0.952 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9916498525 | -0.6235218730 | 1.000000 | | 2 | -0.9986371666 | -0.6257119899 | 0.015431 | | 3 | -0.9994336384 | -0.6260044467 | 0.006295 | | 4 | -0.9995425665 | -0.6260899491 | 0.002526 | | 5 | -0.9995585332 | -0.6261231639 | 0.001005 | | 6 | -0.9995609336 | -0.6261365769 | 0.000398 | | 7 | -0.9995612983 | -0.6261419704 | 0.000158 | | 8 | -0.9995613541 | -0.6261441243 | 0.000062 | | 9 | -0.9995613627 | -0.6261449804 | 0.000025 | | 10 | -0.9995613640 | -0.6261453197 | 0.000010 | | 11 | -0.9995613642 | -0.6261454539 | 0.000004 | | 12 | -0.9995613642 | -0.6261455070 | 0.000002 | | 13 | -0.9995613642 | -0.6261455279 | 0.000001 | | 14 | -0.9995613642 | -0.6261455362 | 0.000000 | | 15 | -0.9995613642 | -0.6261455394 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3297707768 au One-electron a energy: -1.3297707768 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0027222598 au Kinetic a energy: 1.0027222598 au Kinetic b energy: 0.0000000000 au Potential energy: -2.3324930366 au Potential a energy: -2.3324930366 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1648415342 au Two-electron aa energy: 0.1648415342 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7909870736 au Hartree aa energy: 0.7909870736 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6261455394 au Exchange a energy: -0.6261455394 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1649292426 au Nuclear repulsion: 0.1653678783 au UHF energy: -0.9995613642 au ------------------------------------------------- UHF HOMO a energy: -13.353758 eV UHF LUMO a energy: 6.328672 eV UHF HOMOa-LUMOa gap: 19.682430 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.793369 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 -0.70380607 0.72676775 -0.00292700 -0.08009086 -0.12669740 2 0.00362748 -0.00327202 -0.14832168 -0.18929322 -0.05080432 3 0.00580026 -0.00466415 1.69391223 1.94155448 0.55536914 4 0.00593495 0.00232125 -1.25405964 -1.60753420 -0.28670383 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00047181 -0.00031986 -0.01900899 0.04000934 0.55253927 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00127489 0.00068923 0.06513367 -0.13985411 -1.99951019 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.00139532 -0.00139602 -0.05847544 0.10250395 1.05837473 14 -0.00051035 0.00050071 -0.01596306 -0.01733405 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0.00000000 0.00000000 60 0.00000000 0.00000000 0.02779547 3.23166575 -3.33206574 61 3.45333086 -1.05229221 0.00000000 0.00000000 0.00000000 62 -0.47059938 -1.54437651 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.71386244 -0.04337881 0.00428331 64 1.54437651 -0.47059938 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.54494674 -0.47077314 0.00000000 0.00000000 0.00000000 67 -1.05229221 -3.45333086 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.71386244 -0.04337881 0.00428331 69 -0.47077314 -1.54494674 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -3.84065191 -0.10096203 0.00655374 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.50934613 2 -0.49074157 3 0.23257441 4 0.26132713 5 0.41405309 6 0.46639392 7 0.46639392 8 0.49034163 9 0.49034163 10 0.59644067 11 1.11192254 12 1.14032518 13 1.75131604 14 1.80790028 15 1.80790028 16 1.84363031 17 1.84363031 18 1.94026415 19 2.06745320 20 2.06745320 21 2.06827061 22 2.06827061 23 2.06837827 24 2.06837827 25 2.06981545 26 2.06981545 27 2.07061797 28 2.12741636 29 3.02770770 30 3.08873951 31 4.38512218 32 4.41462924 33 4.41462924 34 4.44866643 35 4.44866643 36 4.57218742 37 6.05532680 38 6.05532680 39 6.05533474 40 6.05533474 41 6.05534342 42 6.05534342 43 6.05534434 44 6.05534434 45 6.05537397 46 6.05537397 47 6.05537413 48 6.05537413 49 6.05558220 50 6.05605075 51 8.11994640 52 8.12076470 53 8.12076470 54 8.12132103 55 8.12132103 56 8.12137630 57 8.12137630 58 8.12197092 59 8.12197092 60 8.13277978 61 9.61850088 62 9.66089816 63 9.68530354 64 9.69270948 65 9.69270948 66 9.70923564 67 9.70923564 68 9.76622153 69 22.19518182 70 22.68052402 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.02915578 2 0.06979850 3 0.35765514 4 0.36086326 5 0.47743746 6 0.53219764 7 0.53219764 8 0.55735229 9 0.55735229 10 0.66598984 11 1.20587744 12 1.23668063 13 1.82333920 14 1.87746587 15 1.87746587 16 1.91209246 17 1.91209246 18 2.00079966 19 2.11239224 20 2.11239224 21 2.11312564 22 2.11312564 23 2.11322661 24 2.11322661 25 2.11462214 26 2.11462214 27 2.11604909 28 2.17593103 29 3.10446909 30 3.16375661 31 4.43435925 32 4.46320584 33 4.46320584 34 4.49666308 35 4.49666308 36 4.61814316 37 6.08708633 38 6.08708633 39 6.08708767 40 6.08708767 41 6.08710056 42 6.08710056 43 6.08710073 44 6.08710073 45 6.08713361 46 6.08713361 47 6.08713378 48 6.08713378 49 6.08734393 50 6.08779306 51 8.16421732 52 8.16500773 53 8.16500773 54 8.16555213 55 8.16555213 56 8.16560577 57 8.16560577 58 8.16618923 59 8.16618923 60 8.17690742 61 9.67930392 62 9.72269207 63 9.73012994 64 9.73593236 65 9.73593236 66 9.75227466 67 9.75227466 68 9.80861713 69 22.20719410 70 22.69265071 Total CPU time for UHF = 1.203 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.092 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 | 0.742128 | 20.194321 | | 2 | 0.750512 | 20.422485 | | 3 | 0.791581 | 21.540007 | | 4 | 0.799830 | 21.764496 | | 5 | 0.927487 | 25.238200 | | 6 | 0.952652 | 25.922995 | | 7 | 0.971501 | 26.435900 | | 8 | 0.971501 | 26.435900 | | 9 | 0.978365 | 26.622677 | | 10 | 0.978365 | 26.622677 | | 11 | 1.045209 | 28.441580 | | 12 | 1.045209 | 28.441580 | | 13 | 1.045885 | 28.459992 | | 14 | 1.045885 | 28.459992 | | 15 | 1.128790 | 30.715930 | | 16 | 1.140121 | 31.024259 | | 17 | 1.619977 | 44.081828 | | 18 | 1.625724 | 44.238208 | | 19 | 1.703931 | 46.366323 | | 20 | 1.709555 | 46.519356 | ------------------------------------------------------------- *** 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| -13.860014 0.793369| 0.028830 -0.721196| 0.964428 0.983347| -13.832210 0.084183| | 2| -13.353758 1.899314| 0.010057 -0.831522| 0.964263 0.980585| -13.344061 1.083936| | 3| 6.328672 9.732292| -0.172901 -1.060541| 0.993377 0.967454| 6.156916 8.706267| | 4| 7.111073 9.819589| -0.135164 -0.924244| 0.994941 0.971288| 6.976593 8.921883| | 5| 11.266959 12.991735| -0.257847 -0.523363| 0.991380 0.980330| 11.011335 12.478667| | 6| 12.691225 14.481835| -0.282113 -0.559718| 0.990833 0.979259| 12.411699 13.933726| | 7| 12.691225 14.481835| -0.282113 -0.559718| 0.990833 0.979259| 12.411699 13.933726| | 8| 13.342875 15.166328| -0.299783 -0.589756| 0.990260 0.977624| 13.046013 14.589769| | 9| 13.342875 15.166328| -0.299783 -0.589756| 0.990260 0.977624| 13.046013 14.589769| | 10| 16.229977 18.122507| -0.383587 -0.739039| 0.987046 0.962334| 15.851359 17.411305| | 11| 30.256953 32.813596| -0.408616 0.128074| 0.750900 0.456427| 29.950124 32.872053| | 12| 31.029829 33.651794| -0.622264 -0.423735| 0.761146 0.638385| 30.556195 33.381288| | 13| 47.655737 49.615587| -0.454886 -0.582725| 0.607262 0.628742| 47.379502 49.249203| | 14| 49.195472 51.088448| -0.819355 -1.004760| 0.948499 0.932555| 48.418315 50.151454| | 15| 49.195472 51.088448| -0.819355 -1.004760| 0.948499 0.932555| 48.418315 50.151454| | 16| 50.167736 52.030686| -0.882769 -1.085888| 0.945625 0.930191| 49.332968 51.020603| | 17| 50.167736 52.030686| -0.882769 -1.085888| 0.945625 0.930191| 49.332968 51.020603| | 18| 52.797277 54.444532| -0.928378 -1.094248| 0.761674 0.663207| 52.090156 53.718819| | 19| 56.258267 57.481121| -0.547501 -0.642463| 0.946637 0.944440| 55.739982 56.874353| | 20| 56.258267 57.481121| -0.547501 -0.642463| 0.946637 0.944440| 55.739982 56.874353| | 21| 56.280510 57.501077| -0.563224 -0.663366| 0.955584 0.950816| 55.742301 56.870339| | 22| 56.280510 57.501077| -0.563224 -0.663366| 0.955584 0.950816| 55.742301 56.870339| | 23| 56.283440 57.503825| -0.560663 -0.660568| 0.955398 0.950605| 55.747783 56.875885| | 24| 56.283440 57.503825| -0.560663 -0.660568| 0.955398 0.950605| 55.747783 56.875885| | 25| 56.322547 57.541799| -0.533674 -0.626058| 0.939386 0.943417| 55.821221 56.951166| | 26| 56.322547 57.541799| -0.533674 -0.626058| 0.939386 0.943417| 55.821221 56.951166| | 27| 56.344385 57.580629| -0.502909 -0.687272| 0.711459 0.921769| 55.986586 56.947123| | 28| 57.889948 59.210099| -0.335484 -1.383292| 0.342629 0.418303| 57.775001 58.631463| | 29| 82.388123 84.476907| 0.298272 0.285074| 0.508391 0.469221| 82.539762 84.610669| | 30| 84.048883 86.090202| 0.988933 0.348993| 0.299508 0.522987| 84.345076 86.272721| | 31| 119.325252 120.665061| -0.525939 -0.547524| 0.844480 0.849327| 118.881107 120.200035| | 32| 120.128180 121.450017| -0.679567 -0.717541| 0.806783 0.903114| 119.579917 120.801996| | 33| 120.128180 121.450017| -0.679567 -0.717541| 0.806783 0.903114| 119.579917 120.801996| | 34| 121.054380 122.360435| -0.706437 -0.735666| 0.831600 0.758601| 120.466907 121.802358| | 35| 121.054380 122.360435| -0.706437 -0.735666| 0.831600 0.758601| 120.466907 121.802358| | 36| 124.415557 125.666076| -0.792293 -0.862774| 0.919263 0.912958| 123.687231 124.878400| | 37| 164.773835 165.638056| -0.763042 -0.801372| 0.959620 0.957664| 164.041604 164.870611| | 38| 164.773835 165.638056| -0.763042 -0.801372| 0.959620 0.957664| 164.041604 164.870611| | 39| 164.774051 165.638092| -0.763148 -0.801489| 0.959807 0.957665| 164.041577 164.870534| | 40| 164.774051 165.638092| -0.763148 -0.801489| 0.959807 0.957665| 164.041577 164.870534| | 41| 164.774287 165.638443| -0.764575 -0.803044| 0.959956 0.957825| 164.040329 164.869267| | 42| 164.774287 165.638443| -0.764575 -0.803044| 0.959956 0.957825| 164.040329 164.869267| | 43| 164.774312 165.638448| -0.764604 -0.803048| 0.959956 0.957825| 164.040326 164.869268| | 44| 164.774312 165.638448| -0.764604 -0.803048| 0.959956 0.957825| 164.040326 164.869268| | 45| 164.775119 165.639343| -0.765558 -0.804086| 0.960050 0.957923| 164.040145 164.869090| | 46| 164.775119 165.639343| -0.765558 -0.804086| 0.960050 0.957923| 164.040145 164.869090| | 47| 164.775123 165.639347| -0.765557 -0.804086| 0.960050 0.957923| 164.040150 164.869095| | 48| 164.775123 165.639347| -0.765557 -0.804086| 0.960050 0.957923| 164.040150 164.869095| | 49| 164.780785 165.645065| -0.761721 -0.800197| 0.959434 0.957504| 164.049964 164.878874| | 50| 164.793535 165.657287| -0.763971 -0.801782| 0.958335 0.956735| 164.061394 164.890194| | 51| 220.954996 222.159669| -2.163017 -2.279769| 0.733588 0.762743| 219.368234 220.420792| | 52| 220.977263 222.181177| -2.218000 -2.313677| 0.862557 0.855017| 219.064112 220.202944| | 53| 220.977263 222.181177| -2.218000 -2.313677| 0.862557 0.855017| 219.064112 220.202944| | 54| 220.992402 222.195991| -2.237463 -2.333215| 0.864583 0.857539| 219.057929 220.195168| | 55| 220.992402 222.195991| -2.237463 -2.333215| 0.864583 0.857539| 219.057929 220.195168| | 56| 220.993906 222.197451| -2.237597 -2.333350| 0.864554 0.857509| 219.059383 220.196582| | 57| 220.993906 222.197451| -2.237597 -2.333350| 0.864554 0.857509| 219.059383 220.196582| | 58| 221.010086 222.213328| -2.222451 -2.318324| 0.862377 0.854770| 219.093496 220.231694| | 59| 221.010086 222.213328| -2.222451 -2.318324| 0.862377 0.854770| 219.093496 220.231694| | 60| 221.304210 222.504984| -2.244823 -2.341337| 0.843962 0.832976| 219.409664 220.554707| | 61| 261.732740 263.387275| -2.685941 -2.773174| 0.878496 0.867719| 259.373151 260.980938| | 62| 262.886429 264.567927| -2.959767 -2.848786| 0.755000 0.684650| 260.651805 262.617505| | 63| 263.550533 264.770322| -1.690155 -1.805030| 0.872078 0.809822| 262.076587 263.308569| | 64| 263.752059 264.928214| -1.689445 -1.756766| 0.930099 0.926841| 262.180709 263.299971| | 65| 263.752059 264.928214| -1.689445 -1.756766| 0.930099 0.926841| 262.180709 263.299971| | 66| 264.201759 265.372910| -1.721134 -1.789712| 0.927927 0.924837| 262.604672 263.717718| | 67| 264.201759 265.372910| -1.721134 -1.789712| 0.927927 0.924837| 262.604672 263.717718| | 68| 265.752424 266.906067| -1.793915 -1.864193| 0.904719 0.900264| 264.129436 265.227801| | 69| 603.961660 604.288531| -0.816717 -0.819585| 0.973962 0.973756| 603.166209 603.490455| | 70| 617.168494 617.498478| -1.557754 -1.579596| 0.890482 0.875762| 615.781343 616.115128| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: 0.084183 eV UG0W0 HOMO-LUMO gap : 0.084183 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.027891 au RPA@UG0W0 correlation energy: -0.028329 au GM@UG0W0 total energy : -1.053796 au GM@UG0W0 correlation energy: -0.054235 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.022998 | 0.625809 | | 2 | 0.023919 | 0.650857 | | 3 | 0.349826 | 9.519262 | | 4 | 0.350555 | 9.539098 | | 5 | 0.459007 | 12.490217 | | 6 | 0.460498 | 12.530783 | | 7 | 0.577565 | 15.716338 | | 8 | 0.585432 | 15.930418 | | 9 | 0.597095 | 16.247791 | | 10 | 0.597095 | 16.247791 | | 11 | 0.598545 | 16.287245 | | 12 | 0.598545 | 16.287245 | | 13 | 0.689668 | 18.766820 | | 14 | 0.690072 | 18.777815 | | 15 | 0.863292 | 23.491382 | | 16 | 0.863292 | 23.491382 | | 17 | 0.865009 | 23.538095 | | 18 | 0.865009 | 23.538095 | | 19 | 0.889563 | 24.206231 | | 20 | 0.900339 | 24.499479 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.625809 eV f = 0.0000 = 0.0033 ------------------------------------------------------------- 1A -> 2B = 0.605982 1A -> 4B = 0.261665 2A -> 1B = 0.683134 2A -> 3B = 0.300285 ------------------------------------------------------------- Excitation n. 2: 0.650857 eV f = 0.0000 = 1.9968 ------------------------------------------------------------- 1A -> 1B = 0.645059 1A -> 3B = 0.288922 2A -> 2B = 0.646446 2A -> 4B = 0.273596 ------------------------------------------------------------- Excitation n. 3: 9.519262 eV f = 0.0000 = 0.2475 ------------------------------------------------------------- 1A -> 1B = -0.740413 1A -> 3B = 0.113511 1A -> 5B = 0.117442 2A -> 2B = 0.642262 2A -> 4B = 0.100973 ------------------------------------------------------------- Excitation n. 4: 9.539098 eV f = 0.0000 = 0.2680 ------------------------------------------------------------- 1A -> 2B = -0.655556 1A -> 4B = -0.139674 2A -> 1B = 0.712866 2A -> 3B = -0.167700 2A -> 5B = -0.108361 ------------------------------------------------------------- Excitation n. 5: 12.490217 eV f = 0.0000 = 0.9816 ------------------------------------------------------------- 1A -> 1B = -0.172494 1A -> 3B = 0.616563 1A -> 5B = -0.117259 2A -> 2B = -0.391833 2A -> 4B = 0.636326 ------------------------------------------------------------- Excitation n. 6: 12.530783 eV f = 0.0000 = 0.9473 ------------------------------------------------------------- 1A -> 2B = -0.433036 1A -> 4B = 0.563854 2A -> 1B = -0.142165 2A -> 3B = 0.665600 2A -> 5B = -0.118611 ------------------------------------------------------------- Excitation n. 7: 15.716338 eV f = 0.0000 = 0.9057 ------------------------------------------------------------- 1A -> 2B = -0.102280 1A -> 4B = -0.351074 1A -> 10B = 0.400687 2A -> 3B = 0.374010 2A -> 5B = 0.747621 ------------------------------------------------------------- Excitation n. 8: 15.930418 eV f = 0.0000 = 0.8928 ------------------------------------------------------------- 1A -> 3B = -0.431467 1A -> 5B = -0.704343 2A -> 2B = 0.111786 2A -> 4B = 0.340868 2A -> 10B = -0.427010 ------------------------------------------------------------- Excitation n. 9: 16.247791 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.382263 1A -> 9B = -0.524381 2A -> 6B = 0.749378 2A -> 7B = 0.109241 ------------------------------------------------------------- Excitation n. 10: 16.247791 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.524381 1A -> 9B = 0.382263 2A -> 6B = 0.109241 2A -> 7B = -0.749378 ------------------------------------------------------------- Excitation n. 11: 16.287245 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.274379 1A -> 7B = -0.654416 2A -> 8B = -0.651349 2A -> 9B = 0.258390 ------------------------------------------------------------- Excitation n. 12: 16.287245 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.654416 1A -> 7B = -0.274379 2A -> 8B = 0.258390 2A -> 9B = 0.651349 ------------------------------------------------------------- Excitation n. 13: 18.766820 eV f = 0.0000 = 0.8956 ------------------------------------------------------------- 1A -> 4B = -0.676952 1A -> 10B = -0.166239 2A -> 3B = 0.527498 2A -> 5B = -0.479064 ------------------------------------------------------------- Excitation n. 14: 18.777815 eV f = 0.0000 = 0.8993 ------------------------------------------------------------- 1A -> 3B = 0.563010 1A -> 5B = -0.500651 2A -> 4B = -0.617661 2A -> 10B = -0.211789 ------------------------------------------------------------- Excitation n. 15: 23.491382 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.702535 2A -> 8B = -0.481283 2A -> 9B = -0.523644 ------------------------------------------------------------- Excitation n. 16: 23.491382 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = 0.702535 2A -> 8B = -0.523644 2A -> 9B = 0.481283 ------------------------------------------------------------- Excitation n. 17: 23.538095 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.583363 1A -> 9B = 0.485235 2A -> 6B = 0.647783 ------------------------------------------------------------- Excitation n. 18: 23.538095 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.485235 1A -> 9B = -0.583363 2A -> 7B = -0.647783 ------------------------------------------------------------- Excitation n. 19: 24.206231 eV f = 0.0000 = 0.9943 ------------------------------------------------------------- 1A -> 5B = 0.473236 2A -> 10B = -0.873458 ------------------------------------------------------------- Excitation n. 20: 24.499479 eV f = 0.0000 = 0.9938 ------------------------------------------------------------- 1A -> 10B = 0.895482 2A -> 5B = -0.428844 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 = -0.9995613642 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.555 seconds Total CPU time for QuAcK = 17.804 seconds