207 significant shell pairs computed in 0.000096 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.853825 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 6.7085277454 ------------------ Nuclear repulsion energy = 0.1490640030 ------------------ 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 = 0.805 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7888824869 | -0.3911760916 | 1.000000 | | 2 | -0.8679709586 | -0.4145349926 | 0.091155 | | 3 | -0.9658860238 | -0.5334110297 | 0.067592 | | 4 | -0.9954774478 | -0.5926664824 | 0.022871 | | 5 | -0.9993697021 | -0.6126176470 | 0.007660 | | 6 | -0.9998433822 | -0.6200481400 | 0.003136 | | 7 | -0.9999055918 | -0.6229631819 | 0.001266 | | 8 | -0.9999143687 | -0.6241203070 | 0.000507 | | 9 | -0.9999156648 | -0.6245800116 | 0.000203 | | 10 | -0.9999158610 | -0.6247623929 | 0.000081 | | 11 | -0.9999158911 | -0.6248346403 | 0.000032 | | 12 | -0.9999158958 | -0.6248632244 | 0.000013 | | 13 | -0.9999158965 | -0.6248745227 | 0.000005 | | 14 | -0.9999158966 | -0.6248789855 | 0.000002 | | 15 | -0.9999158966 | -0.6248807474 | 0.000001 | | 16 | -0.9999158966 | -0.6248814427 | 0.000000 | | 17 | -0.9999158966 | -0.6248817171 | 0.000000 | | 18 | -0.9999158966 | -0.6248818253 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.2980856472 au One-electron a energy: -0.6490428236 au One-electron b energy: -0.6490428236 au Kinetic energy: 0.9996134226 au Kinetic a energy: 0.4998067113 au Kinetic b energy: 0.4998067113 au Potential energy: -2.2976990698 au Potential a energy: -1.1488495349 au Potential b energy: -1.1488495349 au ------------------------------------------------- Two-electron energy: 0.1491057475 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.1491057475 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.7739875728 au Hartree aa energy: 0.3124409127 au Hartree ab energy: 0.1491057475 au Hartree bb energy: 0.3124409127 au Exchange energy: -0.6248818253 au Exchange a energy: -0.3124409127 au Exchange b energy: -0.3124409127 au ------------------------------------------------- Electronic energy: -1.1489798996 au Nuclear repulsion: 0.1490640030 au UHF energy: -0.9999158966 au ------------------------------------------------- UHF HOMO a energy: -13.603981 eV UHF LUMO a energy: 1.253844 eV UHF HOMOa-LUMOa gap: 14.857825 eV ------------------------------------------------- UHF HOMO b energy: -13.603981 eV UHF LUMO b energy: 1.253844 eV UHF HOMOb-LUMOb gap : 14.857825 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.235165 (exact) : 0.000000 : 0.998991 ------------------------------------------------- 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 -1.01077663 0.04790648 0.05807068 0.06051486 0.02088034 2 0.00496053 -0.00538515 0.23470092 0.05744969 -0.00087417 3 0.00764737 0.10060827 -2.53411378 -0.49710783 -0.11974799 4 0.00268532 -0.06032190 1.97852474 0.41178069 0.05857763 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00001422 -0.01754840 -0.00669136 -0.17053441 -0.64357100 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00005308 0.06213502 0.02404368 0.61411237 2.32528050 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 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0.00000000 0.00000000 0.07094400 -3.35507691 -3.20053873 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00083275 0.00006320 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.07094400 -3.35507691 -3.20053873 59 -0.00006320 0.00083275 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.08633339 -3.34238020 -3.21908132 61 -0.47132801 -0.03577067 0.00000000 0.00000000 0.00000000 62 0.01599713 -0.21078429 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.20734002 -0.00731597 0.05142026 64 -0.21078429 -0.01599713 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.21092881 -0.01600810 0.00000000 0.00000000 0.00000000 67 0.03577067 -0.47132801 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.20734002 -0.00731597 0.05142026 69 0.01600810 -0.21092881 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -2.70235812 -0.01815413 0.11768102 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49993707 2 0.04607793 3 0.24613559 4 0.35124755 5 0.47121947 6 0.47797374 7 0.47797374 8 0.54501773 9 0.54501773 10 0.58941467 11 1.12864805 12 1.22291169 13 1.79638246 14 1.82472387 15 1.82472387 16 1.89528536 17 1.89528536 18 1.95641874 19 2.06813424 20 2.06813424 21 2.06816367 22 2.06816367 23 2.07502391 24 2.11291439 25 2.11291439 26 2.11292593 27 2.11292593 28 2.11877090 29 3.05729370 30 3.13524408 31 4.39746321 32 4.42960640 33 4.42960640 34 4.48030319 35 4.48030319 36 4.55388785 37 6.05499430 38 6.05499430 39 6.05499545 40 6.05499545 41 6.05499584 42 6.05499584 43 6.05511101 44 6.08669532 45 6.08669532 46 6.08669562 47 6.08669562 48 6.08669603 49 6.08669603 50 6.08680813 51 8.12082873 52 8.12082873 53 8.12083212 54 8.12083212 55 8.12263599 56 8.16496819 57 8.16496819 58 8.16497040 59 8.16497040 60 8.16678858 61 9.64015522 62 9.68938614 63 9.69984185 64 9.69984185 65 9.70256586 66 9.74358317 67 9.74358317 68 9.77566733 69 22.32924836 70 22.54942608 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49993707 2 0.04607793 3 0.24613559 4 0.35124755 5 0.47121947 6 0.47797374 7 0.47797374 8 0.54501773 9 0.54501773 10 0.58941467 11 1.12864805 12 1.22291169 13 1.79638246 14 1.82472387 15 1.82472387 16 1.89528536 17 1.89528536 18 1.95641874 19 2.06813424 20 2.06813424 21 2.06816367 22 2.06816367 23 2.07502391 24 2.11291439 25 2.11291439 26 2.11292593 27 2.11292593 28 2.11877090 29 3.05729370 30 3.13524408 31 4.39746321 32 4.42960640 33 4.42960640 34 4.48030319 35 4.48030319 36 4.55388785 37 6.05499430 38 6.05499430 39 6.05499545 40 6.05499545 41 6.05499584 42 6.05499584 43 6.05511101 44 6.08669532 45 6.08669532 46 6.08669562 47 6.08669562 48 6.08669603 49 6.08669603 50 6.08680813 51 8.12082873 52 8.12082873 53 8.12083212 54 8.12083212 55 8.12263599 56 8.16496819 57 8.16496819 58 8.16497040 59 8.16497040 60 8.16678858 61 9.64015522 62 9.68938614 63 9.69984185 64 9.69984185 65 9.70256586 66 9.74358317 67 9.74358317 68 9.77566733 69 22.32924836 70 22.54942608 Total CPU time for UHF = 1.449 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.841 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 | 0.547541 | 14.899355 | | 2 | 0.547688 | 14.903346 | | 3 | 0.789967 | 21.496108 | | 4 | 0.790089 | 21.499406 | | 5 | 0.855692 | 23.284554 | | 6 | 0.856500 | 23.306565 | | 7 | 1.004113 | 27.323298 | | 8 | 1.012521 | 27.552086 | | 9 | 1.035276 | 28.171284 | | 10 | 1.035276 | 28.171284 | | 11 | 1.040462 | 28.312413 | | 12 | 1.040462 | 28.312413 | | 13 | 1.048469 | 28.530293 | | 14 | 1.048469 | 28.530293 | | 15 | 1.048759 | 28.538195 | | 16 | 1.048759 | 28.538195 | | 17 | 1.112914 | 30.283936 | | 18 | 1.114191 | 30.318689 | | 19 | 1.705224 | 46.401503 | | 20 | 1.705353 | 46.405011 | ------------------------------------------------------------- *** 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| -13.603981 -13.603981| 0.016985 0.016985| 0.964187 0.964187| -13.587604 -13.587604| | 2| 1.253844 1.253844| -0.745168 -0.745168| 0.982589 0.982589| 0.521650 0.521650| | 3| 6.697690 6.697690| -0.189868 -0.189868| 0.993209 0.993209| 6.509112 6.509112| | 4| 9.557933 9.557933| -0.928375 -0.928375| 0.970948 0.970948| 8.656529 8.656529| | 5| 12.822535 12.822535| -0.376779 -0.376779| 0.986655 0.986655| 12.450784 12.450784| | 6| 13.006328 13.006328| -0.288373 -0.288373| 0.990543 0.990543| 12.720682 12.720682| | 7| 13.006328 13.006328| -0.288373 -0.288373| 0.990543 0.990543| 12.720682 12.720682| | 8| 14.830688 14.830688| -0.569568 -0.569568| 0.978562 0.978562| 14.273330 14.273330| | 9| 14.830688 14.830688| -0.569568 -0.569568| 0.978562 0.978562| 14.273330 14.273330| | 10| 16.038790 16.038790| -0.654094 -0.654094| 0.703723 0.703723| 15.578489 15.578489| | 11| 30.712078 30.712078| -0.521038 -0.521038| 0.765991 0.765991| 30.312967 30.312967| | 12| 33.277122 33.277122| -0.531896 -0.531896| 0.550921 0.550921| 32.984090 32.984090| | 13| 48.882056 48.882056| -0.765595 -0.765595| 0.929213 0.929213| 48.170656 48.170656| | 14| 49.653265 49.653265| -0.844109 -0.844109| 0.947506 0.947506| 48.853467 48.853467| | 15| 49.653265 49.653265| -0.844109 -0.844109| 0.947506 0.947506| 48.853467 48.853467| | 16| 51.573342 51.573342| -1.041112 -1.041112| 0.932306 0.932306| 50.602707 50.602707| | 17| 51.573342 51.573342| -1.041112 -1.041112| 0.932306 0.932306| 50.602707 50.602707| | 18| 53.236866 53.236866| -1.085674 -1.085674| 0.730852 0.730852| 52.443399 52.443399| | 19| 56.276799 56.276799| -0.561041 -0.561041| 0.955437 0.955437| 55.740760 55.740760| | 20| 56.276799 56.276799| -0.561041 -0.561041| 0.955437 0.955437| 55.740760 55.740760| | 21| 56.277600 56.277600| -0.548765 -0.548765| 0.952609 0.952609| 55.754842 55.754842| | 22| 56.277600 56.277600| -0.548765 -0.548765| 0.952609 0.952609| 55.754842 55.754842| | 23| 56.464277 56.464277| -0.582812 -0.582812| 0.911731 0.911731| 55.932909 55.932909| | 24| 57.495329 57.495329| -0.660930 -0.660930| 0.950684 0.950684| 56.866993 56.866993| | 25| 57.495329 57.495329| -0.660930 -0.660930| 0.950684 0.950684| 56.866993 56.866993| | 26| 57.495643 57.495643| -0.653710 -0.653710| 0.945411 0.945411| 56.877619 56.877619| | 27| 57.495643 57.495643| -0.653710 -0.653710| 0.945411 0.945411| 56.877619 56.877619| | 28| 57.654693 57.654693| -0.689540 -0.689540| 0.895368 0.895368| 57.037301 57.037301| | 29| 83.193199 83.193199| -0.123533 -0.123533| 0.360250 0.360250| 83.148696 83.148696| | 30| 85.314337 85.314337| 0.426232 0.426232| 0.625980 0.625980| 85.581150 85.581150| | 31| 119.661069 119.661069| -0.592385 -0.592385| 0.878564 0.878564| 119.140621 119.140621| | 32| 120.535730 120.535730| -0.742875 -0.742875| 0.687046 0.687046| 120.025340 120.025340| | 33| 120.535730 120.535730| -0.742875 -0.742875| 0.687046 0.687046| 120.025340 120.025340| | 34| 121.915260 121.915260| -0.755270 -0.755270| 0.851059 0.851059| 121.272480 121.272480| | 35| 121.915260 121.915260| -0.755270 -0.755270| 0.851059 0.851059| 121.272480 121.272480| | 36| 123.917600 123.917600| -0.820189 -0.820189| 0.896824 0.896824| 123.182035 123.182035| | 37| 164.764787 164.764787| -0.767876 -0.767876| 0.959643 0.959643| 164.027900 164.027900| | 38| 164.764787 164.764787| -0.767876 -0.767876| 0.959643 0.959643| 164.027900 164.027900| | 39| 164.764818 164.764818| -0.767288 -0.767288| 0.959624 0.959624| 164.028510 164.028510| | 40| 164.764818 164.764818| -0.767288 -0.767288| 0.959624 0.959624| 164.028510 164.028510| | 41| 164.764829 164.764829| -0.766527 -0.766527| 0.959579 0.959579| 164.029286 164.029286| | 42| 164.764829 164.764829| -0.766527 -0.766527| 0.959579 0.959579| 164.029286 164.029286| | 43| 164.767963 164.767963| -0.766244 -0.766244| 0.959502 0.959502| 164.032751 164.032751| | 44| 165.627416 165.627416| -0.806255 -0.806255| 0.957528 0.957528| 164.855404 164.855404| | 45| 165.627416 165.627416| -0.806255 -0.806255| 0.957528 0.957528| 164.855404 164.855404| | 46| 165.627424 165.627424| -0.805120 -0.805120| 0.956969 0.956969| 164.856949 164.856949| | 47| 165.627424 165.627424| -0.805120 -0.805120| 0.956969 0.956969| 164.856949 164.856949| | 48| 165.627435 165.627435| -0.805662 -0.805662| 0.957507 0.957507| 164.856008 164.856008| | 49| 165.627435 165.627435| -0.805662 -0.805662| 0.957507 0.957507| 164.856008 164.856008| | 50| 165.630486 165.630486| -0.804606 -0.804606| 0.957034 0.957034| 164.860451 164.860451| | 51| 220.979005 220.979005| -2.235941 -2.235941| 0.866858 0.866858| 219.040762 219.040762| | 52| 220.979005 220.979005| -2.235941 -2.235941| 0.866858 0.866858| 219.040762 219.040762| | 53| 220.979098 220.979098| -2.226593 -2.226593| 0.865089 0.865089| 219.052897 219.052897| | 54| 220.979098 220.979098| -2.226593 -2.226593| 0.865089 0.865089| 219.052897 219.052897| | 55| 221.028183 221.028183| -2.229928 -2.229928| 0.861944 0.861944| 219.106111 219.106111| | 56| 222.180101 222.180101| -2.330431 -2.330431| 0.860224 0.860224| 220.175409 220.175409| | 57| 222.180101 222.180101| -2.330431 -2.330431| 0.860224 0.860224| 220.175409 220.175409| | 58| 222.180161 222.180161| -2.320967 -2.320967| 0.859190 0.859190| 220.186010 220.186010| | 59| 222.180161 222.180161| -2.320967 -2.320967| 0.859190 0.859190| 220.186010 220.186010| | 60| 222.229637 222.229637| -2.325959 -2.325959| 0.854341 0.854341| 220.242476 220.242476| | 61| 262.321985 262.321985| -2.693105 -2.693105| 0.738606 0.738606| 260.332840 260.332840| | 62| 263.661627 263.661627| -1.677247 -1.677247| 0.929604 0.929604| 262.102451 262.102451| | 63| 263.946141 263.946141| -1.709131 -1.709131| 0.928288 0.928288| 262.359575 262.359575| | 64| 263.946141 263.946141| -1.709131 -1.709131| 0.928288 0.928288| 262.359575 262.359575| | 65| 264.020265 264.020265| -2.887950 -2.887950| 0.877170 0.877170| 261.487041 261.487041| | 66| 265.136403 265.136403| -1.778665 -1.778665| 0.925511 0.925511| 263.490228 263.490228| | 67| 265.136403 265.136403| -1.778665 -1.778665| 0.925511 0.925511| 263.490228 263.490228| | 68| 266.009457 266.009457| -1.850667 -1.850667| 0.919265 0.919265| 264.308204 264.308204| | 69| 607.609797 607.609797| -0.894827 -0.894827| 0.970001 0.970001| 606.741813 606.741813| | 70| 613.601138 613.601138| -1.144491 -1.144491| 0.949859 0.949859| 612.514033 612.514033| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.587604 eV UG0W0 LUMO energy: 0.521650 eV UG0W0 HOMO-LUMO gap : 14.109254 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028245 au RPA@UG0W0 correlation energy: -0.028329 au GM@UG0W0 total energy : -1.054083 au GM@UG0W0 correlation energy: -0.054167 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.364311 | 9.913401 | | 2 | 0.364436 | 9.916796 | | 3 | 0.481908 | 13.113385 | | 4 | 0.482789 | 13.137359 | | 5 | 0.579806 | 15.777328 | | 6 | 0.589801 | 16.049306 | | 7 | 0.605681 | 16.481418 | | 8 | 0.605681 | 16.481418 | | 9 | 0.611639 | 16.643536 | | 10 | 0.611639 | 16.643536 | | 11 | 0.710787 | 19.341491 | | 12 | 0.712215 | 19.380356 | | 13 | 0.878073 | 23.893571 | | 14 | 0.878073 | 23.893571 | | 15 | 0.878118 | 23.894810 | | 16 | 0.878118 | 23.894810 | | 17 | 0.889283 | 24.198619 | | 18 | 0.890145 | 24.222075 | | 19 | 1.246389 | 33.915972 | | 20 | 1.246406 | 33.916430 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.399478 0.159583 0.038772 3 -0.000000 -0.000000 0.192246 0.036958 0.011874 4 -0.000000 -0.000000 -0.000000 0.000000 0.000000 5 0.000000 0.000000 -1.206440 1.455499 0.562605 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 0.690534 -1.143018 0.000000 1.783326 0.727167 10 -1.143018 -0.690534 -0.000000 1.783326 0.727167 11 -0.000000 -0.000000 -0.417828 0.174580 0.082726 12 0.000000 0.000000 -0.000000 0.000000 0.000000 13 0.003868 -0.015724 0.000000 0.000262 0.000153 14 -0.015724 -0.003868 0.000000 0.000262 0.000153 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 -0.084158 0.007083 0.004203 19 -0.000000 0.000000 0.000000 0.000000 0.000000 20 -0.000000 0.000000 0.008095 0.000066 0.000054 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.913401 eV f = 0.0000 = 0.2604 ------------------------------------------------------------- 1A -> 2A = 0.697686 1A -> 3A = -0.101993 1B -> 2B = -0.697686 1B -> 3B = 0.101993 ------------------------------------------------------------- Excitation n. 2: 9.916796 eV f = 0.0388 = 0.2729 ------------------------------------------------------------- 1A -> 2A = -0.698238 1B -> 2B = -0.698238 ------------------------------------------------------------- Excitation n. 3: 13.113385 eV f = 0.0119 = 0.9594 ------------------------------------------------------------- 1A -> 3A = 0.696051 1B -> 3B = 0.696051 ------------------------------------------------------------- Excitation n. 4: 13.137359 eV f = 0.0000 = 0.9594 ------------------------------------------------------------- 1A -> 3A = -0.695149 1B -> 3B = 0.695149 ------------------------------------------------------------- Excitation n. 5: 15.777328 eV f = 0.5626 = 0.9100 ------------------------------------------------------------- 1A -> 4A = -0.473756 1A -> 5A = -0.479196 1A -> 10A = -0.194735 1B -> 4B = 0.473756 1B -> 5B = 0.479196 1B -> 10B = -0.194735 ------------------------------------------------------------- Excitation n. 6: 16.049306 eV f = 0.0000 = 0.9017 ------------------------------------------------------------- 1A -> 4A = 0.489492 1A -> 5A = 0.465998 1A -> 10A = 0.193605 1B -> 4B = 0.489492 1B -> 5B = 0.465998 1B -> 10B = -0.193605 ------------------------------------------------------------- Excitation n. 7: 16.481418 eV f = 0.0000 = 1.0011 ------------------------------------------------------------- 1A -> 6A = 0.705319 1B -> 7B = -0.704895 ------------------------------------------------------------- Excitation n. 8: 16.481418 eV f = 0.0000 = 1.0011 ------------------------------------------------------------- 1A -> 7A = 0.705319 1B -> 6B = -0.704895 ------------------------------------------------------------- Excitation n. 9: 16.643536 eV f = 0.7272 = 0.9993 ------------------------------------------------------------- 1A -> 6A = -0.421549 1A -> 7A = 0.565295 1B -> 6B = 0.573546 1B -> 7B = -0.410253 ------------------------------------------------------------- Excitation n. 10: 16.643536 eV f = 0.7272 = 0.9993 ------------------------------------------------------------- 1A -> 6A = 0.565295 1A -> 7A = 0.421549 1B -> 6B = 0.410253 1B -> 7B = 0.573546 ------------------------------------------------------------- Excitation n. 11: 19.341491 eV f = 0.0827 = 0.8857 ------------------------------------------------------------- 1A -> 4A = 0.521410 1A -> 5A = -0.455844 1A -> 10A = -0.137542 1B -> 4B = -0.521410 1B -> 5B = 0.455844 1B -> 10B = -0.137542 ------------------------------------------------------------- Excitation n. 12: 19.380356 eV f = 0.0000 = 0.8868 ------------------------------------------------------------- 1A -> 4A = 0.506926 1A -> 5A = -0.469273 1A -> 10A = -0.146250 1B -> 4B = 0.506926 1B -> 5B = -0.469273 1B -> 10B = 0.146250 ------------------------------------------------------------- Excitation n. 13: 23.893571 eV f = 0.0002 = 1.0007 ------------------------------------------------------------- 1A -> 8A = -0.633325 1A -> 9A = 0.311147 1B -> 8B = 0.228760 1B -> 9B = -0.667519 ------------------------------------------------------------- Excitation n. 14: 23.893571 eV f = 0.0002 = 1.0007 ------------------------------------------------------------- 1A -> 8A = -0.311147 1A -> 9A = -0.633325 1B -> 8B = -0.667519 1B -> 9B = -0.228760 ------------------------------------------------------------- Excitation n. 15: 23.894810 eV f = 0.0000 = 0.9989 ------------------------------------------------------------- 1A -> 8A = 0.638072 1A -> 9A = -0.302008 1B -> 8B = 0.219094 1B -> 9B = -0.671076 ------------------------------------------------------------- Excitation n. 16: 23.894810 eV f = 0.0000 = 0.9989 ------------------------------------------------------------- 1A -> 8A = -0.302008 1A -> 9A = -0.638072 1B -> 8B = 0.671076 1B -> 9B = 0.219094 ------------------------------------------------------------- Excitation n. 17: 24.198619 eV f = 0.0000 = 1.0065 ------------------------------------------------------------- 1A -> 5A = 0.238211 1A -> 10A = -0.662643 1B -> 5B = 0.238211 1B -> 10B = 0.662643 ------------------------------------------------------------- Excitation n. 18: 24.222075 eV f = 0.0042 = 0.9852 ------------------------------------------------------------- 1A -> 5A = 0.233584 1A -> 10A = -0.664236 1B -> 5B = -0.233584 1B -> 10B = -0.664236 ------------------------------------------------------------- Excitation n. 19: 33.915972 eV f = 0.0000 = 1.0002 ------------------------------------------------------------- 1A -> 11A = 0.704682 1B -> 11B = 0.704682 ------------------------------------------------------------- Excitation n. 20: 33.916430 eV f = 0.0001 = 1.0000 ------------------------------------------------------------- 1A -> 11A = -0.704662 1B -> 11B = 0.704662 Thomas-Reiche-Kuhn sum rule = 2.154875 ------------------------------------------------------------------------------- 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 = -0.9999158966 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.471 seconds Total CPU time for QuAcK = 17.569 seconds