210 significant shell pairs computed in 0.000111 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.546792 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 3.6849659446 ------------------ Nuclear repulsion energy = 0.2713729286 ------------------ 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 = 1.188 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9091181222 | -0.4839890478 | 1.000000 | | 2 | -0.9410998300 | -0.4493673344 | 0.032600 | | 3 | -0.9529794584 | -0.4577431729 | 0.038835 | | 4 | -0.9686745098 | -0.4856427504 | 0.043134 | | 5 | -0.9850025559 | -0.5221206669 | 0.038866 | | 6 | -0.9963395794 | -0.5553354925 | 0.028457 | | 7 | -1.0018627230 | -0.5789472756 | 0.017929 | | 8 | -1.0039711605 | -0.5934666351 | 0.010348 | | 9 | -1.0046680944 | -0.6017589476 | 0.005706 | | 10 | -1.0048810170 | -0.6063260559 | 0.003076 | | 11 | -1.0049434027 | -0.6087955722 | 0.001641 | | 12 | -1.0049612827 | -0.6101178611 | 0.000871 | | 13 | -1.0049663479 | -0.6108220519 | 0.000461 | | 14 | -1.0049677740 | -0.6111959289 | 0.000244 | | 15 | -1.0049681742 | -0.6113940869 | 0.000129 | | 16 | -1.0049682863 | -0.6114990080 | 0.000068 | | 17 | -1.0049683177 | -0.6115545302 | 0.000036 | | 18 | -1.0049683265 | -0.6115839018 | 0.000019 | | 19 | -1.0049683289 | -0.6115994367 | 0.000010 | | 20 | -1.0049683296 | -0.6116076525 | 0.000005 | | 21 | -1.0049683298 | -0.6116119971 | 0.000003 | | 22 | -1.0049683299 | -0.6116142946 | 0.000001 | | 23 | -1.0049683299 | -0.6116155094 | 0.000001 | | 24 | -1.0049683299 | -0.6116161519 | 0.000000 | | 25 | -1.0049683299 | -0.6116164916 | 0.000000 | | 26 | -1.0049683299 | -0.6116166712 | 0.000000 | | 27 | -1.0049683299 | -0.6116167662 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.5557578600 au One-electron a energy: -0.7778789300 au One-electron b energy: -0.7778789300 au Kinetic energy: 0.9716289300 au Kinetic a energy: 0.4858144650 au Kinetic b energy: 0.4858144650 au Potential energy: -2.5273867901 au Potential a energy: -1.2636933950 au Potential b energy: -1.2636933950 au ------------------------------------------------- Two-electron energy: 0.2794166016 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.2794166016 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.8910333678 au Hartree aa energy: 0.3058083831 au Hartree ab energy: 0.2794166016 au Hartree bb energy: 0.3058083831 au Exchange energy: -0.6116167662 au Exchange a energy: -0.3058083831 au Exchange b energy: -0.3058083831 au ------------------------------------------------- Electronic energy: -1.2763412584 au Nuclear repulsion: 0.2713729286 au UHF energy: -1.0049683299 au ------------------------------------------------- UHF HOMO a energy: -13.563850 eV UHF LUMO a energy: 1.604061 eV UHF HOMOa-LUMOa gap: 15.167912 eV ------------------------------------------------- UHF HOMO b energy: -13.563850 eV UHF LUMO b energy: 1.604061 eV UHF HOMOb-LUMOb gap : 15.167912 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.133240 (exact) : 0.000000 : 0.887679 ------------------------------------------------- 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 0.99522534 -0.21230689 0.10648653 0.11617306 0.00000000 2 -0.00686640 -0.00938309 0.24960186 -0.06059557 0.00000000 3 -0.00627469 0.01217412 -2.62075250 0.46996548 0.00000000 4 -0.00110853 -0.29812491 2.18156011 -0.88627811 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.36262287 6 0.00000000 0.00000000 0.00000000 0.00000000 0.45052971 7 0.00053633 -0.00761770 -0.04628080 -0.14859573 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -1.30705261 9 0.00000000 0.00000000 0.00000000 0.00000000 -1.62390759 10 -0.00162647 0.03792410 0.15764357 0.53237363 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.73476248 12 0.00000000 0.00000000 0.00000000 0.00000000 0.91288320 13 0.00428946 0.01442226 -0.08767601 -0.29266571 0.00000000 14 0.00079925 0.00022987 0.02403418 -0.00157610 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00025113 17 0.00079925 0.00022987 0.02403418 -0.00157610 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00031201 19 0.00064837 -0.00060149 0.02069121 -0.00573238 0.00000000 20 0.00039018 -0.00442767 0.26990448 -0.04897357 0.00000000 21 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 51 0.00251291 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 -0.00836909 -0.13888267 3.52623213 -3.54177718 53 0.00020885 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00361541 -0.43884892 3.55911374 -3.50064034 55 0.00000000 -0.07063033 0.17698303 3.28943421 -3.37028586 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.01101956 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 -0.07063033 0.17698303 3.28943421 -3.37028586 59 -0.00091586 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 -0.10889715 0.48736563 3.23372092 -3.42626702 61 2.44222842 0.00000000 0.00000000 0.00000000 0.00000000 62 0.09077499 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 1.64059893 1.61937997 -0.06822474 -0.22852105 64 1.09219775 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.07773485 0.00000000 0.00000000 0.00000000 0.00000000 67 0.20297904 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 1.64059893 1.61937997 -0.06822474 -0.22852105 69 0.08957294 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 3.75123994 3.27974153 -0.03113521 -0.36050355 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49846231 2 0.05894817 3 0.24875010 4 0.34795886 5 0.44010205 6 0.44010205 7 0.51639448 8 0.60657137 9 0.60657137 10 0.85529094 11 1.14761426 12 1.24421392 13 1.63598094 14 1.82861587 15 1.82861587 16 1.90384628 17 1.90384628 18 1.92242635 19 1.92242635 20 2.04808249 21 2.04808249 22 2.04991079 23 2.13142671 24 2.13142671 25 2.20328958 26 2.37849268 27 2.37849268 28 2.98343027 29 3.05360672 30 3.15956548 31 4.38900444 32 4.40591825 33 4.40591825 34 4.52605282 35 4.52605282 36 4.76782360 37 5.99145859 38 5.99145859 39 6.03399975 40 6.04695749 41 6.04695749 42 6.05383318 43 6.05383318 44 6.08426295 45 6.08426295 46 6.09098328 47 6.09098328 48 6.17533722 49 6.17533722 50 6.45445432 51 8.04269538 52 8.04269538 53 8.10873366 54 8.10873366 55 8.17279520 56 8.17279520 57 8.18754652 58 8.35078569 59 8.35078569 60 8.92562117 61 9.62543551 62 9.69117664 63 9.69117664 64 9.70120614 65 9.76112163 66 9.76112163 67 9.84364985 68 9.96960399 69 22.39500541 70 23.09642188 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49846231 2 0.05894817 3 0.24875010 4 0.34795886 5 0.44010205 6 0.44010205 7 0.51639448 8 0.60657137 9 0.60657137 10 0.85529094 11 1.14761426 12 1.24421392 13 1.63598094 14 1.82861587 15 1.82861587 16 1.90384628 17 1.90384628 18 1.92242635 19 1.92242635 20 2.04808249 21 2.04808249 22 2.04991079 23 2.13142671 24 2.13142671 25 2.20328958 26 2.37849268 27 2.37849268 28 2.98343027 29 3.05360672 30 3.15956548 31 4.38900444 32 4.40591825 33 4.40591825 34 4.52605282 35 4.52605282 36 4.76782360 37 5.99145859 38 5.99145859 39 6.03399975 40 6.04695749 41 6.04695749 42 6.05383318 43 6.05383318 44 6.08426295 45 6.08426295 46 6.09098328 47 6.09098328 48 6.17533722 49 6.17533722 50 6.45445432 51 8.04269538 52 8.04269538 53 8.10873366 54 8.10873366 55 8.17279520 56 8.17279520 57 8.18754652 58 8.35078569 59 8.35078569 60 8.92562117 61 9.62543551 62 9.69117664 63 9.69117664 64 9.70120614 65 9.76112163 66 9.76112163 67 9.84364985 68 9.96960399 69 22.39500541 70 23.09642188 Total CPU time for UHF = 2.341 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.728 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 | 0.564314 | 15.355769 | | 2 | 0.583869 | 15.887881 | | 3 | 0.775716 | 21.108304 | | 4 | 0.796366 | 21.670218 | | 5 | 0.850941 | 23.155272 | | 6 | 0.867773 | 23.613293 | | 7 | 0.960520 | 26.137083 | | 8 | 0.960520 | 26.137083 | | 9 | 1.001391 | 27.249241 | | 10 | 1.001391 | 27.249241 | | 11 | 1.041614 | 28.343755 | | 12 | 1.074267 | 29.232294 | | 13 | 1.123782 | 30.579663 | | 14 | 1.123782 | 30.579663 | | 15 | 1.135969 | 30.911304 | | 16 | 1.135969 | 30.911304 | | 17 | 1.374138 | 37.392196 | | 18 | 1.385054 | 37.689229 | | 19 | 1.699774 | 46.253199 | | 20 | 1.720355 | 46.813239 | ------------------------------------------------------------- *** 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| -13.563850 -13.563850| 0.142302 0.142302| 0.953653 0.953653| -13.428144 -13.428144| | 2| 1.604061 1.604061| -0.900887 -0.900887| 0.975251 0.975251| 0.725471 0.725471| | 3| 6.768835 6.768835| -0.198886 -0.198886| 0.991916 0.991916| 6.571557 6.571557| | 4| 9.468443 9.468443| -1.008598 -1.008598| 0.965675 0.965675| 8.494466 8.494466| | 5| 11.975787 11.975787| -0.489940 -0.489940| 0.982996 0.982996| 11.494178 11.494178| | 6| 11.975787 11.975787| -0.489940 -0.489940| 0.982996 0.982996| 11.494178 11.494178| | 7| 14.051809 14.051809| -0.862354 -0.862354| 0.932734 0.932734| 13.247462 13.247462| | 8| 16.505648 16.505648| -0.690052 -0.690052| 0.969153 0.969153| 15.836881 15.836881| | 9| 16.505648 16.505648| -0.690052 -0.690052| 0.969153 0.969153| 15.836881 15.836881| | 10| 23.273652 23.273652| -0.845397 -0.845397| 0.858873 0.858873| 22.547562 22.547562| | 11| 31.228175 31.228175| -0.598577 -0.598577| 0.541105 0.541105| 30.904282 30.904282| | 12| 33.856785 33.856785| -0.608893 -0.608893| 0.497442 0.497442| 33.553896 33.553896| | 13| 44.517309 44.517309| 0.294151 0.294151| 0.252522 0.252522| 44.591588 44.591588| | 14| 49.759172 49.759172| -0.813426 -0.813426| 0.555481 0.555481| 49.307329 49.307329| | 15| 49.759172 49.759172| -0.813426 -0.813426| 0.555481 0.555481| 49.307329 49.307329| | 16| 51.806296 51.806296| -0.833965 -0.833965| 0.835899 0.835899| 51.109186 51.109186| | 17| 51.806296 51.806296| -0.833965 -0.833965| 0.835899 0.835899| 51.109186 51.109186| | 18| 52.311886 52.311886| -0.915799 -0.915799| 0.769984 0.769984| 51.606735 51.606735| | 19| 52.311886 52.311886| -0.915799 -0.915799| 0.769984 0.769984| 51.606735 51.606735| | 20| 55.731163 55.731163| -0.665168 -0.665168| 0.939055 0.939055| 55.106534 55.106534| | 21| 55.731163 55.731163| -0.665168 -0.665168| 0.939055 0.939055| 55.106534 55.106534| | 22| 55.780914 55.780914| -1.399118 -1.399118| 0.623211 0.623211| 54.908968 54.908968| | 23| 57.999075 57.999075| -0.838088 -0.838088| 0.934922 0.934922| 57.215528 57.215528| | 24| 57.999075 57.999075| -0.838088 -0.838088| 0.934922 0.934922| 57.215528 57.215528| | 25| 59.954563 59.954563| -1.564075 -1.564075| 0.362520 0.362520| 59.387556 59.387556| | 26| 64.722082 64.722082| -1.860722 -1.860722| 0.466268 0.466268| 63.854488 63.854488| | 27| 64.722082 64.722082| -1.860722 -1.860722| 0.466268 0.466268| 63.854488 63.854488| | 28| 81.183273 81.183273| -0.661811 -0.661811| 0.072110 0.072110| 81.135550 81.135550| | 29| 83.092871 83.092871| 1.134528 1.134528| 0.159038 0.159038| 83.273304 83.273304| | 30| 85.976156 85.976156| 0.302866 0.302866| 0.489750 0.489750| 86.124484 86.124484| | 31| 119.430894 119.430894| -1.154681 -1.154681| 0.374068 0.374068| 118.998965 118.998965| | 32| 119.891142 119.891142| -0.760867 -0.760867| 0.807140 0.807140| 119.277016 119.277016| | 33| 119.891142 119.891142| -0.760867 -0.760867| 0.807140 0.807140| 119.277016 119.277016| | 34| 123.160170 123.160170| -1.023565 -1.023565| 0.786369 0.786369| 122.355271 122.355271| | 35| 123.160170 123.160170| -1.023565 -1.023565| 0.786369 0.786369| 122.355271 122.355271| | 36| 129.739088 129.739088| -1.103633 -1.103633| 0.349196 0.349196| 129.353704 129.353704| | 37| 163.035893 163.035893| -0.782297 -0.782297| 0.941326 0.941326| 162.299496 162.299496| | 38| 163.035893 163.035893| -0.782297 -0.782297| 0.941326 0.941326| 162.299496 162.299496| | 39| 164.193496 164.193496| -0.458336 -0.458336| 0.914378 0.914378| 163.774404 163.774404| | 40| 164.546095 164.546095| -0.993215 -0.993215| 0.946102 0.946102| 163.606411 163.606411| | 41| 164.546095 164.546095| -0.993215 -0.993215| 0.946102 0.946102| 163.606411 163.606411| | 42| 164.733192 164.733192| -1.028971 -1.028971| 0.946592 0.946592| 163.759176 163.759176| | 43| 164.733192 164.733192| -1.028971 -1.028971| 0.946592 0.946592| 163.759176 163.759176| | 44| 165.561228 165.561228| -1.065602 -1.065602| 0.944630 0.944630| 164.554628 164.554628| | 45| 165.561228 165.561228| -1.065602 -1.065602| 0.944630 0.944630| 164.554628 164.554628| | 46| 165.744097 165.744097| -1.065512 -1.065512| 0.941448 0.941448| 164.740974 164.740974| | 47| 165.744097 165.744097| -1.065512 -1.065512| 0.941448 0.941448| 164.740974 164.740974| | 48| 168.039485 168.039485| -1.183293 -1.183293| 0.859221 0.859221| 167.022775 167.022775| | 49| 168.039485 168.039485| -1.183293 -1.183293| 0.859221 0.859221| 167.022775 167.022775| | 50| 175.634648 175.634648| -1.734302 -1.734302| 0.765005 0.765005| 174.307898 174.307898| | 51| 218.852889 218.852889| -1.912925 -1.912925| 0.642706 0.642706| 217.623441 217.623441| | 52| 218.852889 218.852889| -1.912925 -1.912925| 0.642706 0.642706| 217.623441 217.623441| | 53| 220.649882 220.649882| -2.473819 -2.473819| 0.848418 0.848418| 218.551049 218.551049| | 54| 220.649882 220.649882| -2.473819 -2.473819| 0.848418 0.848418| 218.551049 218.551049| | 55| 222.393085 222.393085| -2.771069 -2.771069| 0.740312 0.740312| 220.341630 220.341630| | 56| 222.393085 222.393085| -2.771069 -2.771069| 0.740312 0.740312| 220.341630 220.341630| | 57| 222.794489 222.794489| -2.898168 -2.898168| 0.213160 0.213160| 222.176715 222.176715| | 58| 227.236453 227.236453| -4.503254 -4.503254| 0.228876 0.228876| 226.205767 226.205767| | 59| 227.236453 227.236453| -4.503254 -4.503254| 0.228876 0.228876| 226.205767 226.205767| | 60| 242.878523 242.878523| -5.072423 -5.072423| 0.209038 0.209038| 241.818193 241.818193| | 61| 261.921441 261.921441| -3.046018 -3.046018| 0.676769 0.676769| 259.859992 259.859992| | 62| 263.710349 263.710349| -1.846046 -1.846046| 0.589108 0.589108| 262.622828 262.622828| | 63| 263.710349 263.710349| -1.846046 -1.846046| 0.589108 0.589108| 262.622828 262.622828| | 64| 263.983265 263.983265| -2.799093 -2.799093| 0.608470 0.608470| 262.280101 262.280101| | 65| 265.613649 265.613649| -2.086522 -2.086522| 0.854746 0.854746| 263.830203 263.830203| | 66| 265.613649 265.613649| -2.086522 -2.086522| 0.854746 0.854746| 263.830203 263.830203| | 67| 267.859356 267.859356| -2.019265 -2.019265| 0.790799 0.790799| 266.262523 266.262523| | 68| 271.286743 271.286743| -1.950594 -1.950594| 0.365244 0.365244| 270.574299 270.574299| | 69| 609.399137 609.399137| -0.932537 -0.932537| 0.970657 0.970657| 608.493964 608.493964| | 70| 628.485651 628.485651| -1.987017 -1.987017| 0.504299 0.504299| 627.483600 627.483600| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.428144 eV UG0W0 LUMO energy: 0.725471 eV UG0W0 HOMO-LUMO gap : 14.153615 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.036007 au RPA@UG0W0 correlation energy: -0.031039 au GM@UG0W0 total energy : -1.063711 au GM@UG0W0 correlation energy: -0.058743 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.266505 | 7.251958 | | 2 | 0.294198 | 8.005535 | | 3 | 0.465885 | 12.677386 | | 4 | 0.487337 | 13.261108 | | 5 | 0.567420 | 15.440296 | | 6 | 0.567420 | 15.440296 | | 7 | 0.583848 | 15.887312 | | 8 | 0.590480 | 16.067774 | | 9 | 0.611886 | 16.650258 | | 10 | 0.611886 | 16.650258 | | 11 | 0.655276 | 17.830960 | | 12 | 0.689749 | 18.769017 | | 13 | 0.801499 | 21.809888 | | 14 | 0.801499 | 21.809888 | | 15 | 0.814364 | 22.159967 | | 16 | 0.814364 | 22.159967 | | 17 | 1.030373 | 28.037888 | | 18 | 1.043951 | 28.407348 | | 19 | 1.274684 | 34.685922 | | 20 | 1.282391 | 34.895629 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -1.133891 1.285709 0.252169 3 0.000000 0.000000 -0.454666 0.206721 0.064206 4 -0.000000 -0.000000 0.000000 0.000000 0.000000 5 -0.000000 -0.000000 -0.000000 0.000000 0.000000 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 0.237630 0.056468 0.022229 9 -1.275669 -0.389762 -0.000000 1.779246 0.725797 10 -0.389762 1.275669 0.000000 1.779246 0.725797 11 0.000000 0.000000 -0.773909 0.598935 0.261645 12 0.000000 -0.000000 0.000000 0.000000 0.000000 13 -0.162628 0.072661 -0.000000 0.031728 0.016953 14 0.072661 0.162628 -0.000000 0.031728 0.016953 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 0.214144 0.045857 0.031915 19 0.000000 -0.000000 -0.052762 0.002784 0.002366 20 0.000000 -0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 7.251958 eV f = 0.0000 = 0.3014 ------------------------------------------------------------- 1A -> 2A = 0.694597 1A -> 4A = -0.121332 1B -> 2B = -0.694597 1B -> 4B = -0.121332 ------------------------------------------------------------- Excitation n. 2: 8.005535 eV f = 0.2522 = 0.1333 ------------------------------------------------------------- 1A -> 2A = -0.695114 1B -> 2B = -0.695114 ------------------------------------------------------------- Excitation n. 3: 12.677386 eV f = 0.0642 = 1.1735 ------------------------------------------------------------- 1A -> 3A = 0.692899 1B -> 3B = 0.692899 ------------------------------------------------------------- Excitation n. 4: 13.261108 eV f = 0.0000 = 0.9853 ------------------------------------------------------------- 1A -> 3A = 0.700377 1B -> 3B = -0.700377 ------------------------------------------------------------- Excitation n. 5: 15.440296 eV f = 0.0000 = 1.2436 ------------------------------------------------------------- 1A -> 5A = -0.693838 1A -> 8A = 0.130550 1B -> 5B = 0.644563 1B -> 6B = -0.258104 ------------------------------------------------------------- Excitation n. 6: 15.440296 eV f = 0.0000 = 1.2436 ------------------------------------------------------------- 1A -> 6A = -0.693838 1A -> 9A = -0.130550 1B -> 5B = -0.258104 1B -> 6B = -0.644563 ------------------------------------------------------------- Excitation n. 7: 15.887312 eV f = 0.0000 = 0.9582 ------------------------------------------------------------- 1A -> 2A = 0.120196 1A -> 4A = 0.690053 1B -> 2B = -0.120196 1B -> 4B = 0.690053 ------------------------------------------------------------- Excitation n. 8: 16.067774 eV f = 0.0222 = 0.7867 ------------------------------------------------------------- 1A -> 4A = -0.685205 1A -> 7A = -0.116400 1B -> 4B = 0.685205 1B -> 7B = 0.116400 ------------------------------------------------------------- Excitation n. 9: 16.650258 eV f = 0.7258 = 0.7862 ------------------------------------------------------------- 1A -> 5A = -0.566892 1A -> 6A = 0.384974 1A -> 8A = 0.151230 1B -> 5B = -0.663453 1B -> 6B = -0.171467 1B -> 8B = -0.169725 ------------------------------------------------------------- Excitation n. 10: 16.650258 eV f = 0.7258 = 0.7862 ------------------------------------------------------------- 1A -> 5A = 0.384974 1A -> 6A = 0.566892 1A -> 9A = 0.151230 1B -> 5B = 0.171467 1B -> 6B = -0.663453 1B -> 9B = 0.169725 ------------------------------------------------------------- Excitation n. 11: 17.830960 eV f = 0.2616 = 1.2244 ------------------------------------------------------------- 1A -> 4A = -0.129757 1A -> 7A = 0.682610 1B -> 4B = 0.129757 1B -> 7B = -0.682610 ------------------------------------------------------------- Excitation n. 12: 18.769017 eV f = 0.0000 = 0.6786 ------------------------------------------------------------- 1A -> 7A = 0.697231 1B -> 7B = 0.697231 ------------------------------------------------------------- Excitation n. 13: 21.809888 eV f = 0.0170 = 1.2127 ------------------------------------------------------------- 1A -> 6A = -0.168205 1A -> 8A = 0.229302 1A -> 9A = 0.645287 1B -> 6B = 0.143445 1B -> 8B = -0.598790 1B -> 9B = 0.332302 ------------------------------------------------------------- Excitation n. 14: 21.809888 eV f = 0.0170 = 1.2127 ------------------------------------------------------------- 1A -> 5A = -0.168205 1A -> 8A = -0.645287 1A -> 9A = 0.229302 1B -> 5B = -0.143445 1B -> 8B = 0.332302 1B -> 9B = 0.598790 ------------------------------------------------------------- Excitation n. 15: 22.159967 eV f = 0.0000 = 0.7572 ------------------------------------------------------------- 1A -> 6A = -0.103395 1A -> 8A = 0.473848 1A -> 9A = 0.507548 1B -> 5B = -0.111515 1B -> 8B = 0.691097 ------------------------------------------------------------- Excitation n. 16: 22.159967 eV f = 0.0000 = 0.7572 ------------------------------------------------------------- 1A -> 5A = -0.103395 1A -> 8A = -0.507548 1A -> 9A = 0.473848 1B -> 6B = -0.111515 1B -> 9B = -0.691097 ------------------------------------------------------------- Excitation n. 17: 28.037888 eV f = 0.0000 = 1.2982 ------------------------------------------------------------- 1A -> 10A = -0.695777 1B -> 10B = -0.695777 ------------------------------------------------------------- Excitation n. 18: 28.407348 eV f = 0.0319 = 0.7023 ------------------------------------------------------------- 1A -> 10A = -0.697112 1B -> 10B = 0.697112 ------------------------------------------------------------- Excitation n. 19: 34.685922 eV f = 0.0024 = 1.1010 ------------------------------------------------------------- 1A -> 11A = -0.700602 1B -> 11B = -0.700602 ------------------------------------------------------------- Excitation n. 20: 34.895629 eV f = 0.0000 = 0.9671 ------------------------------------------------------------- 1A -> 11A = 0.690813 1A -> 12A = -0.137846 1B -> 11B = -0.690813 1B -> 12B = -0.137846 Thomas-Reiche-Kuhn sum rule = 2.120029 ------------------------------------------------------------------------------- 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 = -1.0049683299 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.472 seconds Total CPU time for QuAcK = 19.730 seconds