210 significant shell pairs computed in 0.000135 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.600752 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 2.7401028819 ------------------ Nuclear repulsion energy = 0.3649498005 ------------------ 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 = 1.207 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9792515204 | -0.5662670790 | 1.000000 | | 2 | -1.0146289477 | -0.5099220160 | 0.017890 | | 3 | -1.0169674103 | -0.4996534590 | 0.010669 | | 4 | -1.0178534591 | -0.4999939022 | 0.010342 | | 5 | -1.0187844409 | -0.5032687203 | 0.010959 | | 6 | -1.0198220661 | -0.5077736013 | 0.011478 | | 7 | -1.0209327379 | -0.5130609589 | 0.011732 | | 8 | -1.0220618712 | -0.5189074036 | 0.011656 | | 9 | -1.0231466542 | -0.5250902102 | 0.011241 | | 10 | -1.0241287947 | -0.5313583137 | 0.010515 | | 11 | -1.0249664322 | -0.5374572422 | 0.009547 | | 12 | -1.0256407044 | -0.5431651640 | 0.008427 | | 13 | -1.0261550259 | -0.5483203974 | 0.007249 | | 14 | -1.0265287964 | -0.5528321768 | 0.006097 | | 15 | -1.0267891920 | -0.5566755032 | 0.005030 | | 16 | -1.0269642097 | -0.5598761174 | 0.004084 | | 17 | -1.0270783885 | -0.5624924313 | 0.003272 | | 18 | -1.0271510873 | -0.5645992718 | 0.002593 | | 19 | -1.0271964790 | -0.5662756864 | 0.002038 | | 20 | -1.0272243837 | -0.5675970872 | 0.001592 | | 21 | -1.0272413295 | -0.5686309919 | 0.001236 | | 22 | -1.0272515223 | -0.5694353147 | 0.000956 | | 23 | -1.0272576078 | -0.5700582556 | 0.000737 | | 24 | -1.0272612201 | -0.5705390625 | 0.000567 | | 25 | -1.0272633550 | -0.5709091849 | 0.000436 | | 26 | -1.0272646123 | -0.5711935245 | 0.000334 | | 27 | -1.0272653508 | -0.5714116227 | 0.000256 | | 28 | -1.0272657838 | -0.5715787118 | 0.000196 | | 29 | -1.0272660372 | -0.5717066049 | 0.000150 | | 30 | -1.0272661854 | -0.5718044282 | 0.000114 | | 31 | -1.0272662719 | -0.5718792116 | 0.000087 | | 32 | -1.0272663225 | -0.5719363582 | 0.000067 | | 33 | -1.0272663519 | -0.5719800139 | 0.000051 | | 34 | -1.0272663691 | -0.5720133556 | 0.000039 | | 35 | -1.0272663791 | -0.5720388153 | 0.000030 | | 36 | -1.0272663850 | -0.5720582538 | 0.000023 | | 37 | -1.0272663884 | -0.5720730934 | 0.000017 | | 38 | -1.0272663904 | -0.5720844213 | 0.000013 | | 39 | -1.0272663915 | -0.5720930679 | 0.000010 | | 40 | -1.0272663922 | -0.5720996676 | 0.000008 | | 41 | -1.0272663926 | -0.5721047048 | 0.000006 | | 42 | -1.0272663928 | -0.5721085493 | 0.000004 | | 43 | -1.0272663929 | -0.5721114834 | 0.000003 | | 44 | -1.0272663930 | -0.5721137228 | 0.000003 | | 45 | -1.0272663931 | -0.5721154318 | 0.000002 | | 46 | -1.0272663931 | -0.5721167361 | 0.000002 | | 47 | -1.0272663931 | -0.5721177314 | 0.000001 | | 48 | -1.0272663931 | -0.5721184911 | 0.000001 | | 49 | -1.0272663931 | -0.5721190708 | 0.000001 | | 50 | -1.0272663931 | -0.5721195133 | 0.000001 | | 51 | -1.0272663931 | -0.5721198509 | 0.000000 | | 52 | -1.0272663931 | -0.5721201086 | 0.000000 | | 53 | -1.0272663931 | -0.5721203052 | 0.000000 | | 54 | -1.0272663931 | -0.5721204553 | 0.000000 | | 55 | -1.0272663931 | -0.5721205699 | 0.000000 | | 56 | -1.0272663931 | -0.5721206573 | 0.000000 | | 57 | -1.0272663931 | -0.5721207240 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.7998677964 au One-electron a energy: -0.8999338982 au One-electron b energy: -0.8999338982 au Kinetic energy: 0.8935394650 au Kinetic a energy: 0.4467697325 au Kinetic b energy: 0.4467697325 au Potential energy: -2.6934072613 au Potential a energy: -1.3467036307 au Potential b energy: -1.3467036307 au ------------------------------------------------- Two-electron energy: 0.4076516028 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.4076516028 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.9797723267 au Hartree aa energy: 0.2860603620 au Hartree ab energy: 0.4076516028 au Hartree bb energy: 0.2860603620 au Exchange energy: -0.5721207240 au Exchange a energy: -0.2860603620 au Exchange b energy: -0.2860603620 au ------------------------------------------------- Electronic energy: -1.3922161936 au Nuclear repulsion: 0.3649498005 au UHF energy: -1.0272663931 au ------------------------------------------------- UHF HOMO a energy: -13.395683 eV UHF LUMO a energy: 1.892103 eV UHF HOMOa-LUMOa gap: 15.287786 eV ------------------------------------------------- UHF HOMO b energy: -13.395683 eV UHF LUMO b energy: 1.892103 eV UHF HOMOb-LUMOb gap : 15.287786 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.741342 (exact) : 0.000000 : 0.508068 ------------------------------------------------- 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 0.92441228 -0.35267972 0.09619315 -0.15094923 0.00000000 2 -0.01155924 -0.02095458 0.23699216 0.12656875 0.00000000 3 -0.01690045 0.18573207 -2.31563610 -1.22784507 0.00000000 4 -0.00076188 -0.75662778 1.94187996 1.73110878 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.07870787 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.51603400 7 0.00250772 -0.01673179 -0.01928136 0.16079496 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 0.28352982 9 0.00000000 0.00000000 0.00000000 0.00000000 1.85891228 10 -0.00504971 0.08032327 0.06627221 -0.57826975 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.15621288 12 0.00000000 0.00000000 0.00000000 0.00000000 -1.02418162 13 0.01314021 0.01725522 -0.03704945 0.30235009 0.00000000 14 0.00080809 -0.00169046 0.02116448 0.00771063 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00032724 17 0.00080809 -0.00169046 0.02116448 0.00771063 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00214548 19 0.00099118 -0.00188404 0.01966671 0.01017219 0.00000000 20 0.00037817 -0.02273495 0.24745945 0.11907085 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00189877 23 0.00037817 -0.02273495 0.24745945 0.11907085 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.01244894 25 0.00306248 -0.01470950 0.24478841 0.10353596 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 -0.11446136 27 0.00000000 0.00000000 0.00000000 0.00000000 -0.33560935 28 0.00123233 -0.01232500 -0.00819877 0.10256443 0.00000000 29 0.00000000 0.00000000 0.00000000 0.00000000 -0.05118868 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 -0.05148286 32 0.00000000 0.00000000 0.00000000 0.00000000 -0.75044532 33 0.00123233 -0.01232500 -0.00819877 0.10256443 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 -0.33753813 35 0.00350719 -0.02761824 -0.03225007 0.23259787 0.00000000 36 0.29510050 0.71624800 0.09306478 0.13025284 0.00000000 37 -0.02126971 0.02976145 0.12707540 -0.32957936 0.00000000 38 -0.05897279 -0.71473242 -1.10026542 2.61872589 0.00000000 39 -0.04075150 1.19517330 0.25863961 -2.44313752 0.00000000 40 0.00000000 0.00000000 0.00000000 0.00000000 -0.06490866 41 0.00000000 0.00000000 0.00000000 0.00000000 -0.42556196 42 -0.00405175 -0.02858625 0.08858625 0.08476269 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 0.23527112 44 0.00000000 0.00000000 0.00000000 0.00000000 1.54251276 45 0.00303981 0.11181983 -0.32516121 -0.30856234 0.00000000 46 0.00000000 0.00000000 0.00000000 0.00000000 -0.11918580 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.78142025 48 -0.01915724 -0.03609826 0.13366581 0.15489354 0.00000000 49 0.00074622 0.00757231 0.01151062 -0.02012112 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00035578 52 0.00074622 0.00757231 0.01151062 -0.02012112 0.00000000 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00233261 54 0.00136807 0.00773929 0.00893207 -0.02043755 0.00000000 55 0.00049512 0.07343198 0.12400970 -0.27828574 0.00000000 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00212018 58 0.00049512 0.07343198 0.12400970 -0.27828574 0.00000000 59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01390058 60 0.00446638 0.06901715 0.13267753 -0.26397612 0.00000000 61 0.00000000 0.00000000 0.00000000 0.00000000 -0.09468676 62 0.00000000 0.00000000 0.00000000 0.00000000 -0.27762873 63 -0.00142456 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0.00000000 -2.00980352 0.00000000 0.00000000 -2.66180962 11 1.02418162 0.00000000 1.24152499 -0.02058792 0.00000000 12 -0.15621288 0.00000000 0.02058792 1.24152499 0.00000000 13 0.00000000 1.14511162 0.00000000 0.00000000 2.61943117 14 0.00000000 0.00449267 0.00000000 0.00000000 0.01639576 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00214548 0.00000000 -0.00063033 0.00001045 0.00000000 17 0.00000000 0.00449267 0.00000000 0.00000000 0.01639576 18 -0.00032724 0.00000000 -0.00001045 -0.00063033 0.00000000 19 0.00000000 0.01282406 0.00000000 0.00000000 -0.01076620 20 0.00000000 0.08631838 0.00000000 0.00000000 -0.00206863 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 -0.01244894 0.00000000 0.00276713 -0.00004589 0.00000000 23 0.00000000 0.08631838 0.00000000 0.00000000 -0.00206863 24 0.00189877 0.00000000 0.00004589 0.00276713 0.00000000 25 0.00000000 0.07602361 0.00000000 0.00000000 0.12051027 26 0.75044532 0.00000000 0.77863233 -0.01291188 0.00000000 27 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0.00000000 0.00000000 0.00000000 10 6.16735375 -6.33271171 -1.90691956 -0.20192283 -2.57250455 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.14528191 0.28496803 1.03179481 -0.04175532 0.32718518 14 -0.26767115 0.36035513 -0.00907252 -3.50922518 -3.63402210 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 -0.26767115 0.36035513 -0.00907252 -3.50922518 -3.63402210 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 -0.30680381 0.86367672 -0.37105744 -3.44583240 -3.61300148 20 0.23810373 -0.55048200 0.06380826 -3.25791898 -3.48100944 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.23810373 -0.55048200 0.06380826 -3.25791898 -3.48100944 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 1.36677364 -1.25493319 1.51148641 -3.24203745 -3.87409121 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 -1.40480666 1.64403846 0.38002638 0.11495113 0.51322501 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33 -1.40480666 1.64403846 0.38002638 0.11495113 0.51322501 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 -2.38797818 3.01125796 2.15561465 0.07646427 1.04432925 36 -10.50303716 -4.98439852 -3.55477021 -54.67611686 56.19139742 37 2.09515853 1.27721282 0.97263685 26.51006404 -26.99768070 38 6.83123826 3.06871614 1.78397121 32.03303077 -33.75075517 39 2.82959834 1.36898439 0.72284223 15.48407751 -15.56579174 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 -2.11379503 0.08721357 -0.28227237 -0.10049235 0.67474680 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45 9.02092069 0.34424823 -1.74273653 0.22192693 -2.57118119 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 -0.30981302 -0.09804625 1.01926272 0.03907831 0.32754151 49 0.43097856 0.07379016 0.00234533 -3.53739528 3.60674007 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52 0.43097856 0.07379016 0.00234533 -3.53739528 3.60674007 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54 0.82606212 0.40710836 0.36111191 -3.47389026 3.58624026 55 -0.54321302 -0.23204444 -0.05451482 -3.28503766 3.45576887 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58 -0.54321302 -0.23204444 -0.05451482 -3.28503766 3.45576887 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60 -1.86637703 0.01946811 -1.50090001 -3.27193508 3.84892118 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 -2.20179558 -0.22302139 0.33763699 -0.11890455 0.51238567 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 -2.20179558 -0.22302139 0.33763699 -0.11890455 0.51238567 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70 -3.89858448 -0.52205167 2.06377639 -0.08482223 1.04384614 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49228227 2 0.06953352 3 0.24084550 4 0.35295722 5 0.43254389 6 0.43254389 7 0.60627028 8 0.66036680 9 0.66036680 10 0.95335469 11 1.15590551 12 1.23877472 13 1.68970280 14 1.74701863 15 1.74701863 16 1.96166995 17 1.96166995 18 1.96337982 19 1.96337982 20 1.99884217 21 1.99884217 22 2.23975964 23 2.23975964 24 2.31270048 25 2.61105410 26 2.76586178 27 2.76586178 28 3.06562729 29 3.12782409 30 3.76781105 31 4.42662000 32 4.42662000 33 4.51648254 34 4.54350793 35 4.54350793 36 4.90074618 37 5.66887252 38 5.66887252 39 5.80973107 40 5.80973107 41 6.02973401 42 6.02973401 43 6.03683181 44 6.10977666 45 6.10977666 46 6.39014461 47 6.39014461 48 7.20786718 49 7.20786718 50 8.08978032 51 8.08978032 52 8.23073981 53 8.23073981 54 8.23075740 55 8.23075740 56 8.30122089 57 8.61250813 58 8.61250813 59 8.93431526 60 9.19323548 61 9.57777433 62 9.69967180 63 9.69967180 64 9.77036936 65 9.77036936 66 9.87251172 67 9.92716790 68 10.41309343 69 22.55519068 70 23.65783788 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49228227 2 0.06953352 3 0.24084550 4 0.35295722 5 0.43254389 6 0.43254389 7 0.60627028 8 0.66036680 9 0.66036680 10 0.95335469 11 1.15590551 12 1.23877472 13 1.68970280 14 1.74701863 15 1.74701863 16 1.96166995 17 1.96166995 18 1.96337982 19 1.96337982 20 1.99884217 21 1.99884217 22 2.23975964 23 2.23975964 24 2.31270048 25 2.61105410 26 2.76586178 27 2.76586178 28 3.06562729 29 3.12782409 30 3.76781105 31 4.42662000 32 4.42662000 33 4.51648254 34 4.54350793 35 4.54350793 36 4.90074618 37 5.66887252 38 5.66887252 39 5.80973107 40 5.80973107 41 6.02973401 42 6.02973401 43 6.03683181 44 6.10977666 45 6.10977666 46 6.39014461 47 6.39014461 48 7.20786718 49 7.20786718 50 8.08978032 51 8.08978032 52 8.23073981 53 8.23073981 54 8.23075740 55 8.23075740 56 8.30122089 57 8.61250813 58 8.61250813 59 8.93431526 60 9.19323548 61 9.57777433 62 9.69967180 63 9.69967180 64 9.77036936 65 9.77036936 66 9.87251172 67 9.92716790 68 10.41309343 69 22.55519068 70 23.65783788 Total CPU time for UHF = 4.609 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 16.010 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 | 0.567468 | 15.441600 | | 2 | 0.625432 | 17.018859 | | 3 | 0.743755 | 20.238600 | | 4 | 0.789628 | 21.486872 | | 5 | 0.850047 | 23.130961 | | 6 | 0.924925 | 25.168488 | | 7 | 0.933944 | 25.413905 | | 8 | 0.933944 | 25.413905 | | 9 | 1.010869 | 27.507149 | | 10 | 1.010869 | 27.507149 | | 11 | 1.112482 | 30.272173 | | 12 | 1.161150 | 31.596495 | | 13 | 1.161720 | 31.612003 | | 14 | 1.161720 | 31.612003 | | 15 | 1.190785 | 32.402911 | | 16 | 1.190785 | 32.402911 | | 17 | 1.455021 | 39.593145 | | 18 | 1.482971 | 40.353706 | | 19 | 1.669412 | 45.427022 | | 20 | 1.726694 | 46.985747 | ------------------------------------------------------------- *** 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| -13.395683 -13.395683| -0.050783 -0.050783| 0.947283 0.947283| -13.443789 -13.443789| | 2| 1.892103 1.892103| -0.811060 -0.811060| 0.972771 0.972771| 1.103128 1.103128| | 3| 6.553740 6.553740| -0.299654 -0.299654| 0.989119 0.989119| 6.257347 6.257347| | 4| 9.604455 9.604455| -1.034264 -1.034264| 0.961918 0.961918| 8.609577 8.609577| | 5| 11.770119 11.770119| -0.637371 -0.637371| 0.978991 0.978991| 11.146138 11.146138| | 6| 11.770119 11.770119| -0.637371 -0.637371| 0.978991 0.978991| 11.146138 11.146138| | 7| 16.497455 16.497455| -1.367221 -1.367221| 0.787251 0.787251| 15.421109 15.421109| | 8| 17.969496 17.969496| -0.870963 -0.870963| 0.955681 0.955681| 17.137133 17.137133| | 9| 17.969496 17.969496| -0.870963 -0.870963| 0.955681 0.955681| 17.137133 17.137133| | 10| 25.942103 25.942103| -1.131940 -1.131940| 0.801919 0.801919| 25.034378 25.034378| | 11| 31.453791 31.453791| -2.063068 -2.063068| 0.266856 0.266856| 30.903249 30.903249| | 12| 33.708777 33.708777| -1.344069 -1.344069| 0.528520 0.528520| 32.998410 32.998410| | 13| 45.979155 45.979155| -1.501366 -1.501366| 0.410787 0.410787| 45.362413 45.362413| | 14| 47.538798 47.538798| -1.081976 -1.081976| 0.851338 0.851338| 46.617671 46.617671| | 15| 47.538798 47.538798| -1.081976 -1.081976| 0.851338 0.851338| 46.617671 46.617671| | 16| 53.379758 53.379758| -0.551679 -0.551679| 0.854706 0.854706| 52.908235 52.908235| | 17| 53.379758 53.379758| -0.551679 -0.551679| 0.854706 0.854706| 52.908235 52.908235| | 18| 53.426286 53.426286| -1.656285 -1.656285| 0.503992 0.503992| 52.591532 52.591532| | 19| 53.426286 53.426286| -1.656285 -1.656285| 0.503992 0.503992| 52.591532 52.591532| | 20| 54.391266 54.391266| -0.845027 -0.845027| 0.872515 0.872515| 53.653967 53.653967| | 21| 54.391266 54.391266| -0.845027 -0.845027| 0.872515 0.872515| 53.653967 53.653967| | 22| 60.946964 60.946964| -1.391585 -1.391585| 0.898807 0.898807| 59.696198 59.696198| | 23| 60.946964 60.946964| -1.391585 -1.391585| 0.898807 0.898807| 59.696198 59.696198| | 24| 62.931786 62.931786| -13.806178 -13.806178| 0.018716 0.018716| 62.673392 62.673392| | 25| 71.050401 71.050401| -1.756317 -1.756317| 0.477602 0.477602| 70.211580 70.211580| | 26| 75.262933 75.262933| -0.806981 -0.806981| 0.306339 0.306339| 75.015723 75.015723| | 27| 75.262933 75.262933| -0.806981 -0.806981| 0.306339 0.306339| 75.015723 75.015723| | 28| 83.419967 83.419967| -0.097375 -0.097375| 0.460689 0.460689| 83.375108 83.375108| | 29| 85.112429 85.112429| 0.401616 0.401616| 0.087938 0.087938| 85.147746 85.147746| | 30| 102.527361 102.527361| -5.450547 -5.450547| 0.036757 0.036757| 102.327013 102.327013| | 31| 120.454466 120.454466| -1.011616 -1.011616| 0.755227 0.755227| 119.690465 119.690465| | 32| 120.454466 120.454466| -1.011616 -1.011616| 0.755227 0.755227| 119.690465 119.690465| | 33| 122.899750 122.899750| -0.537521 -0.537521| 0.210919 0.210919| 122.786377 122.786377| | 34| 123.635148 123.635148| -1.337485 -1.337485| 0.744936 0.744936| 122.638808 122.638808| | 35| 123.635148 123.635148| -1.337485 -1.337485| 0.744936 0.744936| 122.638808 122.638808| | 36| 133.356096 133.356096| -1.704991 -1.704991| 0.653433 0.653433| 132.242000 132.242000| | 37| 154.257878 154.257878| 0.469438 0.469438| 0.426903 0.426903| 154.458283 154.458283| | 38| 154.257878 154.257878| 0.469438 0.469438| 0.426903 0.426903| 154.458283 154.458283| | 39| 158.090835 158.090835| -0.854482 -0.854482| 0.883848 0.883848| 157.335603 157.335603| | 40| 158.090835 158.090835| -0.854482 -0.854482| 0.883848 0.883848| 157.335603 157.335603| | 41| 164.077420 164.077420| -1.330285 -1.330285| 0.936108 0.936108| 162.832129 162.832129| | 42| 164.077420 164.077420| -1.330285 -1.330285| 0.936108 0.936108| 162.832129 162.832129| | 43| 164.270561 164.270561| -0.787714 -0.787714| 0.616388 0.616388| 163.785023 163.785023| | 44| 166.255491 166.255491| -1.527330 -1.527330| 0.922430 0.922430| 164.846637 164.846637| | 45| 166.255491 166.255491| -1.527330 -1.527330| 0.922430 0.922430| 164.846637 164.846637| | 46| 173.884692 173.884692| -5.946338 -5.946338| 0.190011 0.190011| 172.754820 172.754820| | 47| 173.884692 173.884692| -5.946338 -5.946338| 0.190011 0.190011| 172.754820 172.754820| | 48| 196.136056 196.136056| -0.606263 -0.606263| 0.226476 0.226476| 195.998752 195.998752| | 49| 196.136056 196.136056| -0.606263 -0.606263| 0.226476 0.226476| 195.998752 195.998752| | 50| 220.134135 220.134135| -0.809869 -0.809869| 0.149033 0.149033| 220.013438 220.013438| | 51| 220.134135 220.134135| -0.809869 -0.809869| 0.149033 0.149033| 220.013438 220.013438| | 52| 223.969838 223.969838| -1.790918 -1.790918| 0.574342 0.574342| 222.941240 222.941240| | 53| 223.969838 223.969838| -1.790918 -1.790918| 0.574342 0.574342| 222.941240 222.941240| | 54| 223.970317 223.970317| -3.024241 -3.024241| 0.411624 0.411624| 222.725468 222.725468| | 55| 223.970317 223.970317| -3.024241 -3.024241| 0.411624 0.411624| 222.725468 222.725468| | 56| 225.887726 225.887726| -0.529190 -0.529190| 0.670646 0.670646| 225.532827 225.532827| | 57| 234.358283 234.358283| -3.008086 -3.008086| 0.516879 0.516879| 232.803468 232.803468| | 58| 234.358283 234.358283| -3.008086 -3.008086| 0.516879 0.516879| 232.803468 232.803468| | 59| 243.115101 243.115101| 4.093674 4.093674| 0.034646 0.034646| 243.256931 243.256931| | 60| 250.160679 250.160679| -2.570049 -2.570049| 0.786712 0.786712| 248.138792 248.138792| | 61| 260.624515 260.624515| -2.585554 -2.585554| 0.422691 0.422691| 259.531623 259.531623| | 62| 263.941514 263.941514| -2.297698 -2.297698| 0.650806 0.650806| 262.446157 262.446157| | 63| 263.941514 263.941514| -2.297698 -2.297698| 0.650806 0.650806| 262.446157 262.446157| | 64| 265.865292 265.865292| -3.087993 -3.087993| 0.306235 0.306235| 264.919642 264.919642| | 65| 265.865292 265.865292| -3.087993 -3.087993| 0.306235 0.306235| 264.919642 264.919642| | 66| 268.644727 268.644727| -1.813673 -1.813673| 0.203236 0.203236| 268.276124 268.276124| | 67| 270.131998 270.131998| -3.557378 -3.557378| 0.467896 0.467896| 268.467515 268.467515| | 68| 283.354705 283.354705| -6.163831 -6.163831| 0.192258 0.192258| 282.169658 282.169658| | 69| 613.758000 613.758000| -1.081795 -1.081795| 0.967091 0.967091| 612.711806 612.711806| | 70| 643.762559 643.762559| -1.257348 -1.257348| 0.105751 0.105751| 643.629593 643.629593| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.443789 eV UG0W0 LUMO energy: 1.103128 eV UG0W0 HOMO-LUMO gap : 14.546916 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.069338 au RPA@UG0W0 correlation energy: -0.042071 au GM@UG0W0 total energy : -1.105120 au GM@UG0W0 correlation energy: -0.077854 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.205283 | 5.586037 | | 2 | 0.312054 | 8.491430 | | 3 | 0.450385 | 12.255600 | | 4 | 0.499406 | 13.589531 | | 5 | 0.539272 | 14.674325 | | 6 | 0.539272 | 14.674325 | | 7 | 0.542438 | 14.760502 | | 8 | 0.590031 | 16.055556 | | 9 | 0.627320 | 17.070257 | | 10 | 0.627320 | 17.070257 | | 11 | 0.717361 | 19.520398 | | 12 | 0.772683 | 21.025768 | | 13 | 0.798579 | 21.730433 | | 14 | 0.798579 | 21.730433 | | 15 | 0.831603 | 22.629058 | | 16 | 0.831603 | 22.629058 | | 17 | 1.096110 | 29.826679 | | 18 | 1.124903 | 30.610167 | | 19 | 1.265753 | 34.442901 | | 20 | 1.304329 | 35.492590 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -1.580408 2.497690 0.519610 3 0.000000 -0.000000 0.189887 0.036057 0.010826 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 0.306665 0.094043 0.036992 9 0.110065 -1.336817 0.000000 1.799194 0.752447 10 1.336817 0.110065 -0.000000 1.799194 0.752447 11 0.000000 0.000000 0.512940 0.263108 0.125829 12 -0.000000 0.000000 0.000000 0.000000 0.000000 13 -0.116561 -0.182988 -0.000000 0.047071 0.025060 14 -0.182988 0.116561 0.000000 0.047071 0.025060 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 -0.125896 0.015850 0.011886 19 -0.000000 -0.000000 -0.068005 0.004625 0.003902 20 0.000000 -0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 5.586037 eV f = 0.0000 = 0.9932 ------------------------------------------------------------- 1A -> 2A = 0.678716 1A -> 4A = 0.194931 1B -> 2B = -0.678716 1B -> 4B = -0.194931 ------------------------------------------------------------- Excitation n. 2: 8.491430 eV f = 0.5196 = 0.0688 ------------------------------------------------------------- 1A -> 2A = -0.692578 1A -> 3A = 0.130801 1B -> 2B = -0.692578 1B -> 3B = 0.130801 ------------------------------------------------------------- Excitation n. 3: 12.255600 eV f = 0.0108 = 1.6531 ------------------------------------------------------------- 1A -> 2A = -0.138292 1A -> 3A = -0.682919 1B -> 2B = -0.138292 1B -> 3B = -0.682919 ------------------------------------------------------------- Excitation n. 4: 13.589531 eV f = 0.0000 = 0.8857 ------------------------------------------------------------- 1A -> 3A = 0.665924 1A -> 4A = 0.220139 1B -> 3B = -0.665924 1B -> 4B = -0.220139 ------------------------------------------------------------- Excitation n. 5: 14.674325 eV f = 0.0000 = 1.6666 ------------------------------------------------------------- 1A -> 5A = -0.701026 1B -> 5B = 0.679142 1B -> 6B = -0.189924 ------------------------------------------------------------- Excitation n. 6: 14.674325 eV f = 0.0000 = 1.6666 ------------------------------------------------------------- 1A -> 6A = -0.701026 1B -> 5B = -0.189924 1B -> 6B = -0.679142 ------------------------------------------------------------- Excitation n. 7: 14.760502 eV f = 0.0000 = 1.1012 ------------------------------------------------------------- 1A -> 2A = 0.180117 1A -> 3A = 0.236313 1A -> 4A = -0.638920 1B -> 2B = -0.180117 1B -> 3B = -0.236313 1B -> 4B = 0.638920 ------------------------------------------------------------- Excitation n. 8: 16.055556 eV f = 0.0370 = 0.2978 ------------------------------------------------------------- 1A -> 3A = 0.104112 1A -> 4A = 0.698096 1B -> 3B = 0.104112 1B -> 4B = 0.698096 ------------------------------------------------------------- Excitation n. 9: 17.070257 eV f = 0.7524 = 0.3526 ------------------------------------------------------------- 1A -> 5A = 0.684823 1A -> 6A = 0.162882 1B -> 5B = 0.649081 1B -> 6B = -0.272411 ------------------------------------------------------------- Excitation n. 10: 17.070257 eV f = 0.7524 = 0.3526 ------------------------------------------------------------- 1A -> 5A = -0.162882 1A -> 6A = 0.684823 1B -> 5B = -0.272411 1B -> 6B = -0.649081 ------------------------------------------------------------- Excitation n. 11: 19.520398 eV f = 0.1258 = 1.6709 ------------------------------------------------------------- 1A -> 7A = 0.700831 1B -> 7B = -0.700831 ------------------------------------------------------------- Excitation n. 12: 21.025768 eV f = 0.0000 = 0.3185 ------------------------------------------------------------- 1A -> 7A = -0.704600 1B -> 7B = -0.704600 ------------------------------------------------------------- Excitation n. 13: 21.730433 eV f = 0.0251 = 1.6465 ------------------------------------------------------------- 1A -> 8A = -0.387574 1A -> 9A = -0.586750 1B -> 8B = -0.676739 1B -> 9B = 0.191084 ------------------------------------------------------------- Excitation n. 14: 21.730433 eV f = 0.0251 = 1.6465 ------------------------------------------------------------- 1A -> 8A = -0.586750 1A -> 9A = 0.387574 1B -> 8B = 0.191084 1B -> 9B = 0.676739 ------------------------------------------------------------- Excitation n. 15: 22.629058 eV f = 0.0000 = 0.3338 ------------------------------------------------------------- 1A -> 8A = -0.555854 1A -> 9A = -0.434927 1B -> 8B = 0.583191 1B -> 9B = -0.397522 ------------------------------------------------------------- Excitation n. 16: 22.629058 eV f = 0.0000 = 0.3338 ------------------------------------------------------------- 1A -> 8A = -0.434927 1A -> 9A = 0.555854 1B -> 8B = -0.397522 1B -> 9B = -0.583191 ------------------------------------------------------------- Excitation n. 17: 29.826679 eV f = 0.0000 = 1.6756 ------------------------------------------------------------- 1A -> 10A = -0.702081 1B -> 10B = 0.702081 ------------------------------------------------------------- Excitation n. 18: 30.610167 eV f = 0.0119 = 0.3292 ------------------------------------------------------------- 1A -> 10A = -0.703888 1B -> 10B = -0.703888 ------------------------------------------------------------- Excitation n. 19: 34.442901 eV f = 0.0039 = 1.5338 ------------------------------------------------------------- 1A -> 11A = -0.702131 1B -> 11B = 0.702131 ------------------------------------------------------------- Excitation n. 20: 35.492590 eV f = 0.0000 = 0.9599 ------------------------------------------------------------- 1A -> 11A = -0.664444 1A -> 12A = 0.237315 1B -> 11B = -0.664444 1B -> 12B = 0.237315 Thomas-Reiche-Kuhn sum rule = 2.264061 ------------------------------------------------------------------------------- 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 = -1.0272663931 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.538 seconds Total CPU time for QuAcK = 22.366 seconds