210 significant shell pairs computed in 0.000095 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.436229 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 1.0393493690 ------------------ Nuclear repulsion energy = 0.9621403830 ------------------ 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 = 1.294 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0192011831 | -0.8744794175 | 1.000000 | | 2 | -1.0915743426 | -0.7586518507 | 0.030781 | | 3 | -1.0952350225 | -0.7397147195 | 0.014190 | | 4 | -1.0960004669 | -0.7363028182 | 0.008150 | | 5 | -1.0962656957 | -0.7356043407 | 0.004879 | | 6 | -1.0963642624 | -0.7354420142 | 0.002965 | | 7 | -1.0964012556 | -0.7354000306 | 0.001812 | | 8 | -1.0964151627 | -0.7353881925 | 0.001110 | | 9 | -1.0964203926 | -0.7353846127 | 0.000680 | | 10 | -1.0964223595 | -0.7353834674 | 0.000417 | | 11 | -1.0964230992 | -0.7353830843 | 0.000256 | | 12 | -1.0964233774 | -0.7353829516 | 0.000157 | | 13 | -1.0964234821 | -0.7353829045 | 0.000096 | | 14 | -1.0964235214 | -0.7353828875 | 0.000059 | | 15 | -1.0964235362 | -0.7353828813 | 0.000036 | | 16 | -1.0964235418 | -0.7353828790 | 0.000022 | | 17 | -1.0964235439 | -0.7353828781 | 0.000014 | | 18 | -1.0964235447 | -0.7353828778 | 0.000008 | | 19 | -1.0964235450 | -0.7353828777 | 0.000005 | | 20 | -1.0964235451 | -0.7353828776 | 0.000003 | | 21 | -1.0964235451 | -0.7353828776 | 0.000002 | | 22 | -1.0964235451 | -0.7353828776 | 0.000001 | | 23 | -1.0964235451 | -0.7353828776 | 0.000001 | | 24 | -1.0964235451 | -0.7353828776 | 0.000000 | | 25 | -1.0964235451 | -0.7353828776 | 0.000000 | | 26 | -1.0964235452 | -0.7353828776 | 0.000000 | | 27 | -1.0964235452 | -0.7353828776 | 0.000000 | | 28 | -1.0964235452 | -0.7353828776 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.7939468058 au One-electron a energy: -1.3969734029 au One-electron b energy: -1.3969734029 au Kinetic energy: 1.3715452518 au Kinetic a energy: 0.6857726259 au Kinetic b energy: 0.6857726259 au Potential energy: -4.1654920575 au Potential a energy: -2.0827460288 au Potential b energy: -2.0827460288 au ------------------------------------------------- Two-electron energy: 0.7353828776 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.7353828776 au Two-electron bb energy: 0.0000000000 au Hartree energy: 1.4707657552 au Hartree aa energy: 0.3676914388 au Hartree ab energy: 0.7353828776 au Hartree bb energy: 0.3676914388 au Exchange energy: -0.7353828776 au Exchange a energy: -0.3676914388 au Exchange b energy: -0.3676914388 au ------------------------------------------------- Electronic energy: -2.0585639282 au Nuclear repulsion: 0.9621403830 au UHF energy: -1.0964235452 au ------------------------------------------------- UHF HOMO a energy: -18.002795 eV UHF LUMO a energy: 4.396322 eV UHF HOMOa-LUMOa gap: 22.399117 eV ------------------------------------------------- UHF HOMO b energy: -18.002795 eV UHF LUMO b energy: 4.396322 eV UHF HOMOb-LUMOb gap : 22.399117 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.000000 (exact) : 0.000000 : 0.000000 ------------------------------------------------- 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 -0.98239155 0.28710633 0.03433161 0.00000000 0.00000000 2 0.05522908 0.10290642 -0.04583720 0.00000000 0.00000000 3 0.24434382 -2.71034794 1.41540967 0.00000000 0.00000000 4 0.22165721 4.01464680 -1.09316214 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 0.45564964 -0.01484037 6 0.00000000 0.00000000 0.00000000 0.01484037 0.45564964 7 -0.00949231 -0.02716854 -0.05930825 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 -1.63360215 0.05320594 9 0.00000000 0.00000000 0.00000000 -0.05320594 -1.63360215 10 -0.00257565 -0.02567260 0.21529451 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 0.80761537 -0.02630379 12 0.00000000 0.00000000 0.00000000 0.02630379 0.80761537 13 -0.01200152 -0.40264040 -0.15345380 0.00000000 0.00000000 14 -0.00096044 0.01487095 -0.01729723 0.00000000 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 -0.00152228 0.00004958 17 -0.00096044 0.01487095 -0.01729723 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 -0.00004958 -0.00152228 19 -0.00351533 -0.00805255 -0.04241989 0.00000000 0.00000000 20 -0.00164511 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0.00000000 0.00000000 6 7 8 9 10 1 -0.00595797 -0.29925762 0.00000000 0.00000000 1.76799811 2 -0.12702823 0.43025221 0.00000000 0.00000000 0.59847336 3 -9.24690682 1.46301156 0.00000000 0.00000000 -3.97224695 4 4.04594124 -0.48579560 0.00000000 0.00000000 0.23567267 5 0.00000000 0.00000000 0.46865597 -0.17335463 0.00000000 6 0.00000000 0.00000000 -0.17335463 -0.46865597 0.00000000 7 -0.00173754 -0.38811544 0.00000000 0.00000000 0.01673456 8 0.00000000 0.00000000 -1.08377090 0.40088406 0.00000000 9 0.00000000 0.00000000 0.40088406 1.08377090 0.00000000 10 -0.46001746 1.32604475 0.00000000 0.00000000 0.01831454 11 0.00000000 0.00000000 2.75076997 -1.01750272 0.00000000 12 0.00000000 0.00000000 -1.01750272 -2.75076997 0.00000000 13 -1.31654002 -2.23222879 0.00000000 0.00000000 -0.73559989 14 0.04232510 -0.02026482 0.00000000 0.00000000 0.04278455 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.04254193 -0.01573615 0.00000000 17 0.04232510 -0.02026482 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-0.83594110 29 0.01810990 -0.09443963 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.37407764 -1.95074311 0.00000000 0.00000000 0.00000000 32 -0.21117343 -0.04049496 0.00000000 0.00000000 0.00000000 33 0.00000000 0.00000000 -15.17610905 -0.18985644 -0.83594110 34 -1.95074311 -0.37407764 0.00000000 0.00000000 0.00000000 35 0.00000000 0.00000000 -31.54238667 -1.94320170 -0.47965532 36 0.00000000 0.00000000 -7.80593113 59.89603767 -68.93206791 37 -0.00000000 0.00000000 -96.05146614 -25.34025761 22.83436974 38 0.00000000 0.00000000 -2.23209302 -32.76694556 37.33951463 39 0.00000000 0.00000000 0.34780021 -17.37541217 19.11723764 40 -0.43842893 2.28632274 0.00000000 0.00000000 0.00000000 41 2.28632274 0.43842893 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -21.53892862 0.28406875 1.86656025 43 -0.66012665 3.44243383 0.00000000 0.00000000 0.00000000 44 3.44243383 0.66012665 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 114.41275525 -0.76197204 4.90045125 46 -0.19698226 1.02722471 0.00000000 0.00000000 0.00000000 47 1.02722471 0.19698226 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 6.01379980 0.91347178 0.73755786 49 0.00000000 0.00000000 0.44911789 3.46891343 -3.10124287 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.58121254 -3.03091187 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 0.44911789 3.46891343 -3.10124287 53 -3.03091187 -0.58121254 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 -1.80677975 2.17017207 -5.31437644 55 0.00000000 0.00000000 -9.19169688 2.59564734 -3.02377782 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.40652779 -2.11996442 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 -9.19169688 2.59564734 -3.02377782 59 -2.11996442 -0.40652779 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 -23.52295432 1.11760220 -3.89270106 61 -0.04049496 0.21117343 0.00000000 0.00000000 0.00000000 62 0.09443963 0.01810990 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -15.17610905 0.18985644 -0.83594110 64 -0.01810990 0.09443963 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.37407764 1.95074311 0.00000000 0.00000000 0.00000000 67 0.21117343 0.04049496 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -15.17610905 0.18985644 -0.83594110 69 1.95074311 0.37407764 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -31.54238667 1.94320171 -0.47965533 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.66159053 2 0.16156186 3 0.19889494 4 0.47470021 5 0.47470021 6 0.55179984 7 0.77805941 8 0.78901032 9 0.78901032 10 1.00915462 11 1.06505548 12 1.47280902 13 1.71025405 14 1.71025405 15 1.98610899 16 1.98610899 17 2.13585952 18 2.22165292 19 2.22165292 20 2.57348682 21 2.57348682 22 2.62630611 23 2.62630611 24 2.75228365 25 2.86208352 26 3.26896716 27 3.60254484 28 3.65751560 29 3.65751560 30 4.19387434 31 4.19387434 32 4.85943953 33 5.45007162 34 5.45007162 35 5.46594876 36 5.74630255 37 5.74630255 38 6.76950190 39 6.76950190 40 7.04470565 41 7.04470565 42 7.04540452 43 7.04540452 44 7.12610315 45 7.30678497 46 7.38939739 47 7.38939739 48 7.43272914 49 7.43272914 50 7.90849159 51 7.90849159 52 8.88948439 53 9.06034260 54 9.06034260 55 9.24039045 56 9.54767276 57 10.06653990 58 10.06653990 59 10.33616763 60 10.33616763 61 10.82279142 62 10.82279142 63 11.02255578 64 13.72993057 65 13.73788887 66 14.76680274 67 14.76680274 68 18.07353771 69 27.28774682 70 32.95735320 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.66159053 2 0.16156186 3 0.19889494 4 0.47470021 5 0.47470021 6 0.55179984 7 0.77805941 8 0.78901032 9 0.78901032 10 1.00915462 11 1.06505548 12 1.47280902 13 1.71025405 14 1.71025405 15 1.98610899 16 1.98610899 17 2.13585952 18 2.22165292 19 2.22165292 20 2.57348682 21 2.57348682 22 2.62630611 23 2.62630611 24 2.75228365 25 2.86208352 26 3.26896716 27 3.60254484 28 3.65751560 29 3.65751560 30 4.19387434 31 4.19387434 32 4.85943953 33 5.45007162 34 5.45007162 35 5.46594876 36 5.74630255 37 5.74630255 38 6.76950190 39 6.76950190 40 7.04470565 41 7.04470565 42 7.04540452 43 7.04540452 44 7.12610315 45 7.30678497 46 7.38939739 47 7.38939739 48 7.43272914 49 7.43272914 50 7.90849159 51 7.90849159 52 8.88948439 53 9.06034260 54 9.06034260 55 9.24039045 56 9.54767276 57 10.06653990 58 10.06653990 59 10.33616763 60 10.33616763 61 10.82279142 62 10.82279142 63 11.02255578 64 13.72993057 65 13.73788887 66 14.76680274 67 14.76680274 68 18.07353771 69 27.28774682 70 32.95735320 Total CPU time for UHF = 2.283 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.941 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 | 0.823152 | 22.399117 | | 2 | 0.848822 | 23.097627 | | 3 | 0.860485 | 23.415002 | | 4 | 0.910529 | 24.776768 | | 5 | 1.136291 | 30.920046 | | 6 | 1.136291 | 30.920046 | | 7 | 1.213390 | 33.018034 | | 8 | 1.227569 | 33.403859 | | 9 | 1.227569 | 33.403859 | | 10 | 1.324829 | 36.050441 | | 11 | 1.439650 | 39.174870 | | 12 | 1.450601 | 39.472859 | | 13 | 1.450601 | 39.472859 | | 14 | 1.474749 | 40.129959 | | 15 | 1.474749 | 40.129959 | | 16 | 1.480816 | 40.295053 | | 17 | 1.670745 | 45.463291 | | 18 | 1.726646 | 46.984431 | | 19 | 1.739733 | 47.340533 | | 20 | 1.783083 | 48.520153 | ------------------------------------------------------------- *** 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| -18.002795 -18.002795| -0.242434 -0.242434| 0.954786 0.954786| -18.234268 -18.234268| | 2| 4.396322 4.396322| -0.178173 -0.178173| 0.995195 0.995195| 4.219006 4.219006| | 3| 5.412207 5.412207| -0.181914 -0.181914| 0.995066 0.995066| 5.231190 5.231190| | 4| 12.917251 12.917251| -0.500505 -0.500505| 0.988591 0.988591| 12.422456 12.422456| | 5| 12.917251 12.917251| -0.500505 -0.500505| 0.988591 0.988591| 12.422456 12.422456| | 6| 15.015239 15.015239| -0.609466 -0.609466| 0.983977 0.983977| 14.415538 14.415538| | 7| 21.172075 21.172075| -0.608703 -0.608703| 0.972355 0.972355| 20.580200 20.580200| | 8| 21.470064 21.470064| -0.483911 -0.483911| 0.984513 0.984513| 20.993648 20.993648| | 9| 21.470064 21.470064| -0.483911 -0.483911| 0.984513 0.984513| 20.993648 20.993648| | 10| 27.460496 27.460496| -1.052375 -1.052375| 0.807156 0.807156| 26.611065 26.611065| | 11| 28.981636 28.981636| -0.346598 -0.346598| 0.742605 0.742605| 28.724250 28.724250| | 12| 40.077175 40.077175| 2.417083 2.417083| 0.067101 0.067101| 40.239363 40.239363| | 13| 46.538383 46.538383| -1.070423 -1.070423| 0.934728 0.934728| 45.537829 45.537829| | 14| 46.538383 46.538383| -1.070423 -1.070423| 0.934728 0.934728| 45.537829 45.537829| | 15| 54.044778 54.044778| -0.541291 -0.541291| 0.891775 0.891775| 53.562069 53.562069| | 16| 54.044778 54.044778| -0.541291 -0.541291| 0.891775 0.891775| 53.562069 53.562069| | 17| 58.119698 58.119698| -1.017097 -1.017097| 0.856317 0.856317| 57.248741 57.248741| | 18| 60.454255 60.454255| -1.117361 -1.117361| 0.412575 0.412575| 59.993260 59.993260| | 19| 60.454255 60.454255| -1.117361 -1.117361| 0.412575 0.412575| 59.993260 59.993260| | 20| 70.028143 70.028143| -0.872609 -0.872609| 0.941707 0.941707| 69.206402 69.206402| | 21| 70.028143 70.028143| -0.872609 -0.872609| 0.941707 0.941707| 69.206402 69.206402| | 22| 71.465429 71.465429| -0.509775 -0.509775| 0.325904 0.325904| 71.299292 71.299292| | 23| 71.465429 71.465429| -0.509775 -0.509775| 0.325904 0.325904| 71.299292 71.299292| | 24| 74.893453 74.893453| -1.108741 -1.108741| 0.910939 0.910939| 73.883458 73.883458| | 25| 77.881259 77.881259| -3.374910 -3.374910| 0.275776 0.275776| 76.950539 76.950539| | 26| 88.953127 88.953127| 4.298984 4.298984| 0.024004 0.024004| 89.056318 89.056318| | 27| 98.030238 98.030238| -1.504031 -1.504031| 0.103465 0.103465| 97.874624 97.874624| | 28| 99.526069 99.526069| -2.679748 -2.679748| 0.269827 0.269827| 98.803000 98.803000| | 29| 99.526069 99.526069| -2.679748 -2.679748| 0.269827 0.269827| 98.803000 98.803000| | 30| 114.121134 114.121134| -0.709944 -0.709944| 0.702004 0.702004| 113.622750 113.622750| | 31| 114.121134 114.121134| -0.709944 -0.709944| 0.702004 0.702004| 113.622750 113.622750| | 32| 132.232085 132.232085| -0.690244 -0.690244| 0.824995 0.824995| 131.662637 131.662637| | 33| 148.304003 148.304003| 0.138994 0.138994| 0.074756 0.074756| 148.314393 148.314393| | 34| 148.304003 148.304003| 0.138994 0.138994| 0.074756 0.074756| 148.314393 148.314393| | 35| 148.736042 148.736042| -1.111728 -1.111728| 0.812989 0.812989| 147.832219 147.832219| | 36| 156.364857 156.364857| -0.452020 -0.452020| 0.923125 0.923125| 155.947585 155.947585| | 37| 156.364857 156.364857| -0.452020 -0.452020| 0.923125 0.923125| 155.947585 155.947585| | 38| 184.207529 184.207529| 1.325853 1.325853| 0.393310 0.393310| 184.729000 184.729000| | 39| 184.207529 184.207529| 1.325853 1.325853| 0.393310 0.393310| 184.729000 184.729000| | 40| 191.696205 191.696205| -1.419935 -1.419935| 0.744260 0.744260| 190.639405 190.639405| | 41| 191.696205 191.696205| -1.419935 -1.419935| 0.744260 0.744260| 190.639405 190.639405| | 42| 191.715222 191.715222| -8.060464 -8.060464| 0.081702 0.081702| 191.056666 191.056666| | 43| 191.715222 191.715222| -8.060464 -8.060464| 0.081702 0.081702| 191.056666 191.056666| | 44| 193.911144 193.911144| -1.607330 -1.607330| 0.124357 0.124357| 193.711260 193.711260| | 45| 198.827746 198.827746| -6.587082 -6.587082| 0.080249 0.080249| 198.299137 198.299137| | 46| 201.075745 201.075745| -1.434798 -1.434798| 0.900041 0.900041| 199.784367 199.784367| | 47| 201.075745 201.075745| -1.434798 -1.434798| 0.900041 0.900041| 199.784367 199.784367| | 48| 202.254862 202.254862| -0.226624 -0.226624| 0.503336 0.503336| 202.140794 202.140794| | 49| 202.254862 202.254862| -0.226624 -0.226624| 0.503336 0.503336| 202.140794 202.140794| | 50| 215.201018 215.201018| 0.080066 0.080066| 0.110205 0.110205| 215.209841 215.209841| | 51| 215.201018 215.201018| 0.080066 0.080066| 0.110205 0.110205| 215.209841 215.209841| | 52| 241.895191 241.895191| -1.727224 -1.727224| 0.488648 0.488648| 241.051186 241.051186| | 53| 246.544480 246.544480| -2.409305 -2.409305| 0.824694 0.824694| 244.557540 244.557540| | 54| 246.544480 246.544480| -2.409305 -2.409305| 0.824694 0.824694| 244.557540 244.557540| | 55| 251.443832 251.443832| -0.370870 -0.370870| 0.757638 0.757638| 251.162846 251.162846| | 56| 259.805409 259.805409| 1.929178 1.929178| 0.381557 0.381557| 260.541500 260.541500| | 57| 273.924503 273.924503| -1.494916 -1.494916| 0.603942 0.603942| 273.021660 273.021660| | 58| 273.924503 273.924503| -1.494916 -1.494916| 0.603942 0.603942| 273.021660 273.021660| | 59| 281.261447 281.261447| -0.369381 -0.369381| 0.322252 0.322252| 281.142413 281.142413| | 60| 281.261447 281.261447| -0.369381 -0.369381| 0.322252 0.322252| 281.142413 281.142413| | 61| 294.503155 294.503155| -8.275258 -8.275258| 0.024760 0.024760| 294.298258 294.298258| | 62| 294.503155 294.503155| -8.275258 -8.275258| 0.024760 0.024760| 294.298258 294.298258| | 63| 299.939020 299.939020| -1.633174 -1.633174| 0.371255 0.371255| 299.332697 299.332697| | 64| 373.610441 373.610441| -1.167856 -1.167856| 0.740385 0.740385| 372.745777 372.745777| | 65| 373.826997 373.826997| -0.419584 -0.419584| 0.851292 0.851292| 373.469809 373.469809| | 66| 401.825170 401.825170| -1.738982 -1.738982| 0.841123 0.841123| 400.362472 400.362472| | 67| 401.825170 401.825170| -1.738982 -1.738982| 0.841123 0.841123| 400.362472 400.362472| | 68| 491.806011 491.806011| -0.155612 -0.155612| 0.408546 0.408546| 491.742437 491.742437| | 69| 742.537412 742.537412| -2.498909 -2.498909| 0.940516 0.940516| 740.187150 740.187150| | 70| 896.815260 896.815260| -2.133296 -2.133296| 0.909568 0.909568| 894.874882 894.874882| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -18.234268 eV UG0W0 LUMO energy: 4.219006 eV UG0W0 HOMO-LUMO gap : 22.453274 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.154483 au RPA@UG0W0 correlation energy: -0.058060 au GM@UG0W0 total energy : -1.205463 au GM@UG0W0 correlation energy: -0.109039 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.499272 | 13.585871 | | 2 | 0.556236 | 15.135966 | | 3 | 0.572981 | 15.591600 | | 4 | 0.636215 | 17.312285 | | 5 | 0.687468 | 18.706960 | | 6 | 0.687468 | 18.706960 | | 7 | 0.802417 | 21.834884 | | 8 | 0.802417 | 21.834884 | | 9 | 0.809964 | 22.040237 | | 10 | 0.926919 | 25.222758 | | 11 | 1.052733 | 28.646325 | | 12 | 1.069517 | 29.103041 | | 13 | 1.069517 | 29.103041 | | 14 | 1.097390 | 29.861509 | | 15 | 1.097390 | 29.861509 | | 16 | 1.097731 | 29.870784 | | 17 | 1.223619 | 33.296378 | | 18 | 1.341914 | 36.515328 | | 19 | 1.392813 | 37.900363 | | 20 | 1.408022 | 38.314237 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.000001 0.000000 0.000000 3 -0.000000 -0.000000 0.971034 0.942906 0.360178 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 -1.076896 -0.162489 0.000000 1.186108 0.634502 8 -0.162489 1.076896 -0.000000 1.186108 0.634502 9 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.732250 0.536190 0.331337 11 0.000000 0.000000 -0.000000 0.000000 0.000000 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 -0.000000 0.000000 0.000000 0.000000 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 -0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 -0.000000 -0.110458 0.012201 0.011453 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 13.585871 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.659084 1A -> 6A = 0.252222 1B -> 2B = 0.659084 1B -> 6B = -0.252222 ------------------------------------------------------------- Excitation n. 2: 15.135966 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = -0.697731 1B -> 3B = 0.697731 ------------------------------------------------------------- Excitation n. 3: 15.591600 eV f = 0.3602 = 0.0000 ------------------------------------------------------------- 1A -> 2A = 0.703209 1B -> 2B = 0.703209 ------------------------------------------------------------- Excitation n. 4: 17.312285 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 3A = -0.706929 1B -> 3B = -0.706929 ------------------------------------------------------------- Excitation n. 5: 18.706960 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 4A = 0.703338 1B -> 4B = 0.703619 ------------------------------------------------------------- Excitation n. 6: 18.706960 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = -0.703338 1B -> 5B = -0.703619 ------------------------------------------------------------- Excitation n. 7: 21.834884 eV f = 0.6345 = 0.0000 ------------------------------------------------------------- 1A -> 4A = 0.702209 1B -> 4B = -0.706570 ------------------------------------------------------------- Excitation n. 8: 21.834884 eV f = 0.6345 = 0.0000 ------------------------------------------------------------- 1A -> 5A = -0.702209 1B -> 5B = 0.706570 ------------------------------------------------------------- Excitation n. 9: 22.040237 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.256081 1A -> 6A = -0.651043 1B -> 2B = 0.256081 1B -> 6B = 0.651043 ------------------------------------------------------------- Excitation n. 10: 25.222758 eV f = 0.3313 = 0.0000 ------------------------------------------------------------- 1A -> 6A = -0.703295 1B -> 6B = -0.703295 ------------------------------------------------------------- Excitation n. 11: 28.646325 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 7A = 0.702080 1B -> 7B = -0.702080 ------------------------------------------------------------- Excitation n. 12: 29.103041 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = 0.690493 1A -> 9A = -0.147196 1B -> 8B = 0.671522 1B -> 9B = 0.217955 ------------------------------------------------------------- Excitation n. 13: 29.103041 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = -0.147196 1A -> 9A = -0.690493 1B -> 8B = 0.217955 1B -> 9B = -0.671522 ------------------------------------------------------------- Excitation n. 14: 29.861509 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = 0.689934 1A -> 9A = -0.153088 1B -> 8B = -0.673987 1B -> 9B = -0.212573 ------------------------------------------------------------- Excitation n. 15: 29.861509 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = 0.153088 1A -> 9A = 0.689934 1B -> 8B = 0.212573 1B -> 9B = -0.673987 ------------------------------------------------------------- Excitation n. 16: 29.870784 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = -0.698427 1A -> 10A = -0.108272 1B -> 7B = -0.698427 1B -> 10B = 0.108272 ------------------------------------------------------------- Excitation n. 17: 33.296378 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 10A = 0.699209 1B -> 10B = 0.699209 ------------------------------------------------------------- Excitation n. 18: 36.515328 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = 0.108491 1A -> 10A = -0.698611 1B -> 7B = 0.108491 1B -> 10B = 0.698611 ------------------------------------------------------------- Excitation n. 19: 37.900363 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 11A = -0.703068 1B -> 11B = 0.703068 ------------------------------------------------------------- Excitation n. 20: 38.314237 eV f = 0.0115 = 0.0000 ------------------------------------------------------------- 1A -> 11A = -0.706794 1B -> 11B = -0.706794 Thomas-Reiche-Kuhn sum rule = 1.971972 ------------------------------------------------------------------------------- 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 = -1.0964235452 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.517 seconds Total CPU time for QuAcK = 20.036 seconds