210 significant shell pairs computed in 0.000104 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.544130 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 3.2125344133 ------------------ Nuclear repulsion energy = 0.3112807122 ------------------ 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 = 1.165 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9602413154 | -0.6748396059 | 1.000000 | | 2 | -0.9752973832 | -0.6577542524 | 0.024731 | | 3 | -0.9770787698 | -0.6511389885 | 0.008884 | | 4 | -0.9773155390 | -0.6486869555 | 0.003294 | | 5 | -0.9773511003 | -0.6477839493 | 0.001266 | | 6 | -0.9773570962 | -0.6474506476 | 0.000505 | | 7 | -0.9773582074 | -0.6473271126 | 0.000210 | | 8 | -0.9773584276 | -0.6472811268 | 0.000090 | | 9 | -0.9773584731 | -0.6472639391 | 0.000040 | | 10 | -0.9773584827 | -0.6472574914 | 0.000018 | | 11 | -0.9773584848 | -0.6472550646 | 0.000008 | | 12 | -0.9773584853 | -0.6472541485 | 0.000004 | | 13 | -0.9773584854 | -0.6472538018 | 0.000002 | | 14 | -0.9773584854 | -0.6472536703 | 0.000001 | | 15 | -0.9773584854 | -0.6472536203 | 0.000000 | | 16 | -0.9773584854 | -0.6472536013 | 0.000000 | | 17 | -0.9773584854 | -0.6472535940 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.5708274179 au One-electron a energy: -1.5708274179 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0753637149 au Kinetic a energy: 1.0753637149 au Kinetic b energy: 0.0000000000 au Potential energy: -2.6461911327 au Potential a energy: -2.6461911327 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2821882203 au Two-electron aa energy: 0.2821882203 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9294418143 au Hartree aa energy: 0.9294418143 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6472535940 au Exchange a energy: -0.6472535940 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.2886391976 au Nuclear repulsion: 0.3112807122 au UHF energy: -0.9773584854 au ------------------------------------------------- UHF HOMO a energy: -11.327441 eV UHF LUMO a energy: 6.228692 eV UHF HOMOa-LUMOa gap: 17.556133 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.172995 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 -0.000002 0.000002 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.69907634 -0.76546455 -0.09213425 0.00787164 0.00000000 2 -0.00424139 0.00029831 -0.17539158 0.18955672 0.00000000 3 -0.01927737 -0.01764431 1.81191171 -1.85852454 0.00000000 4 -0.06566801 -0.09988590 -1.20754414 2.16712006 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.20530624 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.42430820 7 -0.00373210 0.00045997 0.06400831 0.08339018 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.73850156 9 0.00000000 0.00000000 0.00000000 0.00000000 1.52626760 10 0.01949062 0.00594265 -0.22971596 -0.30913587 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.40828880 12 0.00000000 0.00000000 0.00000000 0.00000000 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-3.31192780 3.38621671 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60 -0.11651771 -0.15987121 -1.24834358 -3.23849622 3.66842758 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 1.83652896 -1.62471423 -1.22161309 -0.07144108 0.38405332 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 68 1.83652896 -1.62471423 -1.22161309 -0.07144108 0.38405332 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70 3.97142491 -3.67983731 -1.92849858 -0.25106835 0.57907789 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.59017520 2 -0.41627578 3 0.22890022 4 0.26328637 5 0.40197945 6 0.40197945 7 0.50721747 8 0.59086175 9 0.59086175 10 0.87384262 11 1.12331575 12 1.17633864 13 1.58857970 14 1.75886454 15 1.75886454 16 1.88103938 17 1.88103938 18 1.88122640 19 1.88122640 20 1.98728591 21 1.98728591 22 2.13710945 23 2.14336219 24 2.14336219 25 2.34670038 26 2.53157040 27 2.53157040 28 3.01703684 29 3.07105052 30 3.34965453 31 4.37150263 32 4.37150263 33 4.50641537 34 4.50641537 35 4.59642106 36 4.72626051 37 5.81856414 38 5.81856414 39 5.87761683 40 5.96945301 41 5.96945301 42 6.04553986 43 6.04553986 44 6.06037655 45 6.06037655 46 6.13751603 47 6.13751603 48 6.45930333 49 6.45930333 50 7.18822633 51 8.07106416 52 8.07106416 53 8.07874584 54 8.07874584 55 8.17532795 56 8.17532795 57 8.44822287 58 8.48293404 59 8.48293404 60 9.20637782 61 9.61651984 62 9.70168386 63 9.70168386 64 9.73091575 65 9.73091575 66 9.76579167 67 9.96406547 68 9.98671488 69 22.72957533 70 23.23608210 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.00635745 2 0.12036698 3 0.31495601 4 0.39640104 5 0.47313223 6 0.47313223 7 0.60507187 8 0.65731085 9 0.65731085 10 0.93539732 11 1.22251975 12 1.26018588 13 1.66334659 14 1.81860152 15 1.81860152 16 1.94229650 17 1.94229650 18 1.95316939 19 1.95316939 20 2.03352429 21 2.03352429 22 2.18903248 23 2.18903248 24 2.21310640 25 2.40012043 26 2.57523984 27 2.57523984 28 3.09612656 29 3.13295038 30 3.40832282 31 4.42344134 32 4.42344134 33 4.55516818 34 4.55516818 35 4.65037557 36 4.76844945 37 5.85330550 38 5.85330550 39 5.91126704 40 6.00309628 41 6.00309628 42 6.07836939 43 6.07836939 44 6.09311804 45 6.09311804 46 6.17010650 47 6.17010650 48 6.49219561 49 6.49219561 50 7.22575451 51 8.11762345 52 8.11762345 53 8.12508934 54 8.12508934 55 8.22099213 56 8.22099213 57 8.49284522 58 8.52629386 59 8.52629386 60 9.24980217 61 9.68004167 62 9.74686618 63 9.74686618 64 9.77557346 65 9.77557346 66 9.81173701 67 10.00897734 68 10.04050352 69 22.74256684 70 23.24934924 Total CPU time for UHF = 1.378 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.040 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 | 0.659019 | 17.932818 | | 2 | 0.703883 | 19.153635 | | 3 | 0.840225 | 22.863693 | | 4 | 0.840225 | 22.863693 | | 5 | 0.846917 | 23.045795 | | 6 | 0.873463 | 23.768133 | | 7 | 0.972077 | 26.451560 | | 8 | 1.003006 | 27.293193 | | 9 | 1.003006 | 27.293193 | | 10 | 1.078822 | 29.356231 | | 11 | 1.078822 | 29.356231 | | 12 | 1.136803 | 30.933997 | | 13 | 1.207828 | 32.866670 | | 14 | 1.207828 | 32.866670 | | 15 | 1.329561 | 36.179198 | | 16 | 1.485286 | 40.416681 | | 17 | 1.578195 | 42.944885 | | 18 | 1.619046 | 44.056490 | | 19 | 1.763489 | 47.986972 | | 20 | 1.801849 | 49.030817 | ------------------------------------------------------------- *** 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| -16.059485 0.172995| 0.239270 -1.011538| 0.955121 0.976852| -15.830954 -0.815128| | 2| -11.327441 3.275352| -0.014181 -0.684351| 0.965171 0.983883| -11.341128 2.602032| | 3| 6.228692 8.570389| -0.158042 -0.864205| 0.994288 0.973429| 6.071553 7.729147| | 4| 7.164387 10.786622| -0.141554 -1.250189| 0.994387 0.960407| 7.023628 9.585931| | 5| 10.938418 12.874584| -0.380889 -0.684029| 0.987566 0.976625| 10.562265 12.206543| | 6| 10.938418 12.874584| -0.380889 -0.684029| 0.987566 0.976625| 10.562265 12.206543| | 7| 13.802090 16.464844| -0.472513 -0.850289| 0.985356 0.968703| 13.336497 15.641166| | 8| 16.078167 17.886339| -0.373672 -0.706079| 0.987692 0.963722| 15.709094 17.205876| | 9| 16.078167 17.886339| -0.373672 -0.706079| 0.987692 0.963722| 15.709094 17.205876| | 10| 23.778469 25.453457| -0.588867 -0.885161| 0.873035 0.795358| 23.264368 24.749437| | 11| 30.566979 33.266457| -1.146846 -1.415646| 0.474976 0.612201| 30.022254 32.399797| | 12| 32.009805 34.291404| -0.942911 0.030150| 0.627220 0.187769| 31.418392 34.297066| | 13| 43.227455 45.261966| -0.442493 -0.186851| 0.584143 0.339524| 42.968976 45.198526| | 14| 47.861142 49.486668| -0.152528 0.216603| 0.558107 0.310130| 47.776015 49.553843| | 15| 47.861142 49.486668| -0.152528 0.216603| 0.558107 0.310130| 47.776015 49.553843| | 16| 51.185689 52.852580| -1.402271 -0.526400| 0.439260 0.883268| 50.569728 52.387627| | 17| 51.185689 52.852580| -1.402271 -0.526400| 0.439260 0.883268| 50.569728 52.387627| | 18| 51.190778 53.148446| -0.378791 -1.676155| 0.891410 0.431462| 50.853120 52.425250| | 19| 51.190778 53.148446| -0.378791 -1.676155| 0.891410 0.431462| 50.853120 52.425250| | 20| 54.076804 55.335015| -0.440682 -0.525504| 0.928162 0.918925| 53.667780 54.852116| | 21| 54.076804 55.335015| -0.440682 -0.525504| 0.928162 0.918925| 53.667780 54.852116| | 22| 58.153710 59.566608| -0.738879 -0.788987| 0.608146 0.936931| 57.704364 58.827381| | 23| 58.323856 59.566608| -0.668874 -0.788987| 0.945522 0.936931| 57.691420 58.827381| | 24| 58.323856 60.221692| -0.668874 -0.444047| 0.945522 0.311209| 57.691420 60.083501| | 25| 63.856970 65.310603| -1.149838 -0.983831| 0.538260 0.645979| 63.238059 64.675069| | 26| 68.887539 70.075845| -1.578646 -1.493159| 0.441278 0.691267| 68.190917 69.043673| | 27| 68.887539 70.075845| -1.578646 -1.493159| 0.441278 0.691267| 68.190917 69.043673| | 28| 82.097754 84.249895| 0.836950 0.908981| 0.366786 0.317640| 82.404735 84.538624| | 29| 83.567541 85.251922| -0.231522 -0.357326| 0.260052 0.232335| 83.507333 85.168903| | 30| 91.148742 92.745188| 2.819825 1.675117| 0.150227 0.207369| 91.572356 93.092555| | 31| 118.954645 120.367970| -0.609244 -0.626922| 0.751702 0.747374| 118.496675 119.899424| | 32| 118.954645 120.367970| -0.609244 -0.626922| 0.751702 0.747374| 118.496675 119.899424| | 33| 122.625808 123.952440| -0.760164 -0.801952| 0.762247 0.817557| 122.046376 123.296798| | 34| 122.625808 123.952440| -0.760164 -0.801952| 0.762247 0.817557| 122.046376 123.296798| | 35| 125.074988 126.543165| -0.444352 -0.486295| 0.716433 0.686274| 124.756640 126.209433| | 36| 128.608099 129.756119| -0.875577 -0.761172| 0.561603 0.740257| 128.116373 129.192655| | 37| 158.331195 159.276555| -0.755207 -0.554830| 0.679931 0.825348| 157.817707 158.818628| | 38| 158.331195 159.276555| -0.755207 -0.554830| 0.679931 0.825348| 157.817707 158.818628| | 39| 159.938100 160.853769| 1.562977 -0.475365| 0.096789 0.225758| 160.089379 160.746452| | 40| 162.437090 163.352570| -0.710252 -0.737307| 0.944745 0.943283| 161.766083 162.657081| | 41| 162.437090 163.352570| -0.710252 -0.737307| 0.944745 0.943283| 161.766083 162.657081| | 42| 164.507519 165.400856| -0.810544 -0.851671| 0.958629 0.956263| 163.730508 164.586434| | 43| 164.507519 165.400856| -0.810544 -0.851671| 0.958629 0.956263| 163.730508 164.586434| | 44| 164.911246 165.802187| -0.823440 -0.865324| 0.957739 0.955256| 164.122605 164.975580| | 45| 164.911246 165.802187| -0.823440 -0.865324| 0.957739 0.955256| 164.122605 164.975580| | 46| 167.010318 167.897150| -0.839854 -0.877996| 0.939469 0.932613| 166.221302 167.078319| | 47| 167.010318 167.897150| -0.839854 -0.877996| 0.939469 0.932613| 166.221302 167.078319| | 48| 175.766596 176.661641| -2.198295 -2.015118| 0.316596 0.310318| 175.070626 176.036313| | 49| 175.766596 176.661641| -2.198295 -2.015118| 0.316596 0.310318| 175.070626 176.036313| | 50| 195.601601 196.622795| -1.053483 -1.030183| 0.813566 0.806762| 194.744524 195.791683| | 51| 219.624843 220.891785| -0.910102 -1.184001| 0.416005 0.451239| 219.246236 220.357518| | 52| 219.624843 220.891785| -0.910102 -1.184001| 0.416005 0.451239| 219.246236 220.357518| | 53| 219.833872 221.094943| -2.190642 -2.300098| 0.842729 0.828389| 217.987754 219.189566| | 54| 219.833872 221.094943| -2.190642 -2.300098| 0.842729 0.828389| 217.987754 219.189566| | 55| 222.462005 223.704590| -2.454752 -2.613722| 0.764807 0.724175| 220.584594 221.811799| | 56| 222.462005 223.704590| -2.454752 -2.613722| 0.764807 0.724175| 220.584594 221.811799| | 57| 229.887854 231.102090| -2.142577 -3.134933| 0.286423 0.183865| 229.274170 230.525686| | 58| 230.832393 232.012274| 0.469729 -0.946775| 0.063445 0.141563| 230.862195 231.878245| | 59| 230.832393 232.012274| 0.469729 -0.946775| 0.063445 0.141563| 230.862195 231.878245| | 60| 250.518301 251.699938| -1.939266 -1.486910| 0.368730 0.224991| 249.803235 251.365395| | 61| 261.678834 263.407351| -3.023914 -2.161125| 0.458570 0.237637| 260.292159 262.893787| | 62| 263.996265 265.225738| -1.430242 -1.644335| 0.433595 0.616290| 263.376118 264.212351| | 63| 263.996265 265.225738| -1.430242 -1.644335| 0.433595 0.616290| 263.376118 264.212351| | 64| 264.791705 266.006903| -1.734695 -1.819650| 0.766692 0.793795| 263.461729 264.562474| | 65| 264.791705 266.006903| -1.734695 -1.819650| 0.766692 0.793795| 263.461729 264.562474| | 66| 265.740727 266.990963| -1.857113 -1.948738| 0.805377 0.817128| 264.245051 265.398595| | 67| 271.136032 272.358146| -1.924161 -2.022248| 0.885546 0.861643| 269.432098 270.615690| | 68| 271.752354 273.216017| -2.805988 -3.314512| 0.558399 0.426200| 270.185493 271.803371| | 69| 618.503248 618.856765| -0.946098 -0.949452| 0.969391 0.969178| 617.586109 617.936577| | 70| 632.286000 632.647017| -1.578916 -1.580205| 0.895103 0.892747| 630.872706 631.236294| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.815128 eV UG0W0 HOMO-LUMO gap : -0.815128 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.007016 au RPA@UG0W0 correlation energy: -0.029657 au GM@UG0W0 total energy : -1.033985 au GM@UG0W0 correlation energy: -0.056627 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.040961 | -1.114619 | | 2 | 0.025459 | 0.692762 | | 3 | 0.270213 | 7.352866 | | 4 | 0.345632 | 9.405113 | | 5 | 0.402443 | 10.951021 | | 6 | 0.435427 | 11.848579 | | 7 | 0.508196 | 13.828715 | | 8 | 0.508196 | 13.828715 | | 9 | 0.596904 | 16.242572 | | 10 | 0.608363 | 16.554407 | | 11 | 0.608363 | 16.554407 | | 12 | 0.632640 | 17.215015 | | 13 | 0.656721 | 17.870293 | | 14 | 0.782361 | 21.289132 | | 15 | 0.782910 | 21.304076 | | 16 | 0.782910 | 21.304076 | | 17 | 0.896544 | 24.396209 | | 18 | 0.896544 | 24.396209 | | 19 | 1.018859 | 27.724575 | | 20 | 1.157076 | 31.485629 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -1.114619 eV f = 0.0000 = 0.0127 ------------------------------------------------------------- 1A -> 2B = 0.274358 1A -> 4B = 0.203521 2A -> 1B = -0.898512 2A -> 3B = -0.261408 ------------------------------------------------------------- Excitation n. 2: 0.692762 eV f = 0.0000 = 1.9963 ------------------------------------------------------------- 1A -> 1B = -0.675081 1A -> 3B = -0.234977 2A -> 2B = 0.595751 2A -> 4B = 0.352586 ------------------------------------------------------------- Excitation n. 3: 7.352866 eV f = 0.0000 = 0.1571 ------------------------------------------------------------- 1A -> 1B = 0.644959 1A -> 3B = 0.155437 1A -> 7B = -0.114761 2A -> 2B = 0.733139 ------------------------------------------------------------- Excitation n. 4: 9.405113 eV f = 0.0000 = 0.3083 ------------------------------------------------------------- 1A -> 2B = -0.716994 1A -> 4B = -0.361324 2A -> 1B = -0.424985 2A -> 3B = 0.373496 2A -> 7B = 0.161099 ------------------------------------------------------------- Excitation n. 5: 10.951021 eV f = 0.0000 = 0.8172 ------------------------------------------------------------- 1A -> 2B = -0.509969 2A -> 1B = 0.104170 2A -> 3B = -0.829416 2A -> 7B = 0.162260 ------------------------------------------------------------- Excitation n. 6: 11.848579 eV f = 0.0000 = 0.9435 ------------------------------------------------------------- 1A -> 1B = -0.314934 1A -> 3B = 0.381282 2A -> 2B = 0.291913 2A -> 4B = -0.806785 ------------------------------------------------------------- Excitation n. 7: 13.828715 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.115652 1A -> 9B = -0.192507 2A -> 5B = -0.960020 2A -> 6B = 0.156668 ------------------------------------------------------------- Excitation n. 8: 13.828715 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.192507 1A -> 9B = 0.115652 2A -> 5B = -0.156668 2A -> 6B = -0.960020 ------------------------------------------------------------- Excitation n. 9: 16.242572 eV f = 0.0000 = 0.9545 ------------------------------------------------------------- 1A -> 1B = -0.167541 1A -> 3B = 0.862079 1A -> 7B = -0.138417 2A -> 2B = -0.112439 2A -> 4B = 0.437829 ------------------------------------------------------------- Excitation n. 10: 16.554407 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.746246 1A -> 6B = -0.238730 2A -> 8B = 0.236388 2A -> 9B = 0.569997 ------------------------------------------------------------- Excitation n. 11: 16.554407 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.238730 1A -> 6B = 0.746246 2A -> 8B = 0.569997 2A -> 9B = -0.236388 ------------------------------------------------------------- Excitation n. 12: 17.215015 eV f = 0.0000 = 0.9997 ------------------------------------------------------------- 1A -> 2B = 0.374255 1A -> 4B = -0.545378 2A -> 3B = -0.145766 2A -> 7B = 0.726053 ------------------------------------------------------------- Excitation n. 13: 17.870293 eV f = 0.0000 = 0.8760 ------------------------------------------------------------- 1A -> 2B = 0.100521 1A -> 4B = -0.704592 1A -> 10B = -0.156895 2A -> 3B = -0.271732 2A -> 7B = -0.624938 ------------------------------------------------------------- Excitation n. 14: 21.289132 eV f = 0.0000 = 0.9605 ------------------------------------------------------------- 1A -> 3B = 0.138400 1A -> 7B = 0.919180 2A -> 10B = 0.336834 ------------------------------------------------------------- Excitation n. 15: 21.304076 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.611054 2A -> 8B = 0.406459 2A -> 9B = 0.670673 ------------------------------------------------------------- Excitation n. 16: 21.304076 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.611054 2A -> 8B = 0.670673 2A -> 9B = -0.406459 ------------------------------------------------------------- Excitation n. 17: 24.396209 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = 0.970729 2A -> 5B = -0.167612 2A -> 6B = 0.153465 ------------------------------------------------------------- Excitation n. 18: 24.396209 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.970729 2A -> 5B = 0.153465 2A -> 6B = 0.167612 ------------------------------------------------------------- Excitation n. 19: 27.724575 eV f = 0.0000 = 0.9998 ------------------------------------------------------------- 1A -> 7B = 0.330494 1A -> 11B = 0.112677 2A -> 10B = -0.927969 ------------------------------------------------------------- Excitation n. 20: 31.485629 eV f = 0.0000 = 0.9988 ------------------------------------------------------------- 1A -> 4B = -0.136735 1A -> 10B = 0.862665 1A -> 12B = -0.134976 2A -> 7B = -0.118194 2A -> 11B = -0.442091 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 = -0.9773584854 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.491 seconds Total CPU time for QuAcK = 18.075 seconds