210 significant shell pairs computed in 0.000097 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.469956 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 2.6456165756 ------------------ Nuclear repulsion energy = 0.3779837219 ------------------ 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 = 1.174 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9872927484 | -0.5768649731 | 1.000000 | | 2 | -1.0235571903 | -0.5180842432 | 0.016768 | | 3 | -1.0256289760 | -0.5067557651 | 0.008432 | | 4 | -1.0261527502 | -0.5059854095 | 0.007739 | | 5 | -1.0266449924 | -0.5078502851 | 0.007943 | | 6 | -1.0271803087 | -0.5106101175 | 0.008319 | | 7 | -1.0277520636 | -0.5138532888 | 0.008545 | | 8 | -1.0283442178 | -0.5174475032 | 0.008623 | | 9 | -1.0289368455 | -0.5213063575 | 0.008544 | | 10 | -1.0295086459 | -0.5253383166 | 0.008306 | | 11 | -1.0300397596 | -0.5294406043 | 0.007919 | | 12 | -1.0305144301 | -0.5335058847 | 0.007406 | | 13 | -1.0309228166 | -0.5374323751 | 0.006796 | | 14 | -1.0312615385 | -0.5411332606 | 0.006126 | | 15 | -1.0315329737 | -0.5445431422 | 0.005432 | | 16 | -1.0317437162 | -0.5476206355 | 0.004744 | | 17 | -1.0319027421 | -0.5503474135 | 0.004089 | | 18 | -1.0320197579 | -0.5527247246 | 0.003483 | | 19 | -1.0321039942 | -0.5547686457 | 0.002938 | | 20 | -1.0321635028 | -0.5565051590 | 0.002456 | | 21 | -1.0322048762 | -0.5579657786 | 0.002039 | | 22 | -1.0322332577 | -0.5591840844 | 0.001683 | | 23 | -1.0322525102 | -0.5601932347 | 0.001382 | | 24 | -1.0322654498 | -0.5610243581 | 0.001130 | | 25 | -1.0322740804 | -0.5617056484 | 0.000921 | | 26 | -1.0322798012 | -0.5622619745 | 0.000749 | | 27 | -1.0322835738 | -0.5627148376 | 0.000607 | | 28 | -1.0322860514 | -0.5630825429 | 0.000491 | | 29 | -1.0322876731 | -0.5633804889 | 0.000397 | | 30 | -1.0322887317 | -0.5636215077 | 0.000321 | | 31 | -1.0322894211 | -0.5638162134 | 0.000259 | | 32 | -1.0322898694 | -0.5639733344 | 0.000208 | | 33 | -1.0322901604 | -0.5641000146 | 0.000168 | | 34 | -1.0322903491 | -0.5642020794 | 0.000135 | | 35 | -1.0322904713 | -0.5642842651 | 0.000109 | | 36 | -1.0322905505 | -0.5643504133 | 0.000087 | | 37 | -1.0322906017 | -0.5644036338 | 0.000070 | | 38 | -1.0322906348 | -0.5644464405 | 0.000057 | | 39 | -1.0322906562 | -0.5644808628 | 0.000045 | | 40 | -1.0322906700 | -0.5645085377 | 0.000037 | | 41 | -1.0322906789 | -0.5645307844 | 0.000029 | | 42 | -1.0322906847 | -0.5645486653 | 0.000024 | | 43 | -1.0322906884 | -0.5645630357 | 0.000019 | | 44 | -1.0322906908 | -0.5645745840 | 0.000015 | | 45 | -1.0322906924 | -0.5645838638 | 0.000012 | | 46 | -1.0322906934 | -0.5645913203 | 0.000010 | | 47 | -1.0322906940 | -0.5645973114 | 0.000008 | | 48 | -1.0322906945 | -0.5646021251 | 0.000006 | | 49 | -1.0322906947 | -0.5646059926 | 0.000005 | | 50 | -1.0322906949 | -0.5646090998 | 0.000004 | | 51 | -1.0322906950 | -0.5646115962 | 0.000003 | | 52 | -1.0322906951 | -0.5646136017 | 0.000003 | | 53 | -1.0322906951 | -0.5646152130 | 0.000002 | | 54 | -1.0322906952 | -0.5646165074 | 0.000002 | | 55 | -1.0322906952 | -0.5646175473 | 0.000001 | | 56 | -1.0322906952 | -0.5646183828 | 0.000001 | | 57 | -1.0322906952 | -0.5646190539 | 0.000001 | | 58 | -1.0322906952 | -0.5646195931 | 0.000001 | | 59 | -1.0322906952 | -0.5646200263 | 0.000001 | | 60 | -1.0322906952 | -0.5646203743 | 0.000000 | | 61 | -1.0322906952 | -0.5646206538 | 0.000000 | | 62 | -1.0322906952 | -0.5646208784 | 0.000000 | | 63 | -1.0322906952 | -0.5646210588 | 0.000000 | | 64 | -1.0322906952 | -0.5646212038 | 0.000000 | | 65 | -1.0322906952 | -0.5646213202 | 0.000000 | | 66 | -1.0322906952 | -0.5646214137 | 0.000000 | | 67 | -1.0322906952 | -0.5646214889 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8386813320 au One-electron a energy: -0.9193406660 au One-electron b energy: -0.9193406660 au Kinetic energy: 0.8795474728 au Kinetic a energy: 0.4397737364 au Kinetic b energy: 0.4397737364 au Potential energy: -2.7182288048 au Potential a energy: -1.3591144024 au Potential b energy: -1.3591144024 au ------------------------------------------------- Two-electron energy: 0.4284069149 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.4284069149 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.9930284038 au Hartree aa energy: 0.2823107444 au Hartree ab energy: 0.4284069149 au Hartree bb energy: 0.2823107444 au Exchange energy: -0.5646214889 au Exchange a energy: -0.2823107444 au Exchange b energy: -0.2823107444 au ------------------------------------------------- Electronic energy: -1.4102744171 au Nuclear repulsion: 0.3779837219 au UHF energy: -1.0322906952 au ------------------------------------------------- UHF HOMO a energy: -13.358987 eV UHF LUMO a energy: 1.924619 eV UHF HOMOa-LUMOa gap: 15.283606 eV ------------------------------------------------- UHF HOMO b energy: -13.358987 eV UHF LUMO b energy: 1.924619 eV UHF HOMOb-LUMOb gap : 15.283606 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.647167 (exact) : 0.000000 : 0.428289 ------------------------------------------------- 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 0.33482871 0.70523809 0.09713838 -0.14465488 0.00000000 2 -0.02314591 0.03049890 0.13937650 0.32169871 0.00000000 3 -0.06320966 -0.69581705 -1.19054602 -2.55610962 0.00000000 4 -0.04356164 1.22531690 0.34861710 2.47467551 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.40352413 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.16113958 7 0.00460504 0.03003454 -0.08284037 0.09603349 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 1.46207208 9 0.00000000 0.00000000 0.00000000 0.00000000 0.58385030 10 -0.00372588 -0.11882011 0.30239914 -0.35156509 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.73950892 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.29530863 13 0.02092782 0.03671013 -0.12352406 0.18095983 0.00000000 14 0.00081049 0.00731918 0.01226942 0.01935507 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00264310 17 0.00081049 0.00731918 0.01226942 0.01935507 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00105547 19 0.00152124 0.00734494 0.00966353 0.01891779 0.00000000 20 0.00044316 0.07173762 0.13580754 0.27057843 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.01337029 23 0.00044316 0.07173762 0.13580754 0.27057843 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00533917 25 0.00463173 0.06742543 0.13920615 0.25737389 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 -0.58807092 27 0.00000000 0.00000000 0.00000000 0.00000000 -0.10502131 28 0.00169658 0.02083490 -0.04991451 0.06418450 0.00000000 29 0.00000000 0.00000000 0.00000000 0.00000000 -0.26299331 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 -0.26620832 32 0.00000000 0.00000000 0.00000000 0.00000000 -0.23483479 33 0.00169658 0.02083490 -0.04991451 0.06418450 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 -0.10630516 35 0.00481786 0.04554158 -0.12508987 0.13681448 0.00000000 36 0.90579225 -0.37432358 0.09541241 0.15792806 0.00000000 37 -0.01299102 -0.02306865 0.23451874 -0.13806983 0.00000000 38 -0.02042099 0.21708090 -2.25733458 1.33267357 0.00000000 39 -0.00205142 -0.83332489 1.87438291 -1.84981750 0.00000000 40 0.00000000 0.00000000 0.00000000 0.00000000 -0.47938685 41 0.00000000 0.00000000 0.00000000 0.00000000 -0.19143390 42 -0.00297192 0.01809179 0.01956082 0.16162609 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 1.72704979 44 0.00000000 0.00000000 0.00000000 0.00000000 0.68966404 45 0.00560301 -0.08656681 -0.06530219 -0.58159180 0.00000000 46 0.00000000 0.00000000 0.00000000 0.00000000 -0.94622433 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.37785645 48 -0.01505450 -0.01539595 0.03353787 0.30901869 0.00000000 49 0.00082867 -0.00199310 0.02068039 -0.00849557 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00239057 52 0.00082867 -0.00199310 0.02068039 -0.00849557 0.00000000 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00095463 54 0.00109389 -0.00198014 0.01866646 -0.01025048 0.00000000 55 0.00032983 -0.02576234 0.24333165 -0.12840003 0.00000000 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 -0.01192399 58 0.00032983 -0.02576234 0.24333165 -0.12840003 0.00000000 59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00476161 60 0.00336323 -0.01878200 0.23828407 -0.11739253 0.00000000 61 0.00000000 0.00000000 0.00000000 0.00000000 -0.69676817 62 0.00000000 0.00000000 0.00000000 0.00000000 -0.12443313 63 -0.00144233 0.01322860 0.00824772 0.10282822 0.00000000 64 0.00000000 0.00000000 0.00000000 0.00000000 -0.31160420 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 -0.31480995 67 0.00000000 0.00000000 0.00000000 0.00000000 -0.27824094 68 -0.00144233 0.01322860 0.00824772 0.10282822 0.00000000 69 0.00000000 0.00000000 0.00000000 0.00000000 -0.12571329 70 -0.00403516 0.03026091 0.03223407 0.23485771 0.00000000 6 7 8 9 10 1 0.00000000 -0.09579405 0.00000000 0.00000000 -0.38242873 2 0.00000000 -0.10904415 0.00000000 0.00000000 0.22987760 3 0.00000000 1.21529396 0.00000000 0.00000000 -1.56811605 4 0.00000000 -0.40882035 0.00000000 0.00000000 -0.98090515 5 -0.16113958 0.00000000 0.66594896 -0.08929569 0.00000000 6 0.40352413 0.00000000 0.08929569 0.66594896 0.00000000 7 0.00000000 -0.54053390 0.00000000 0.00000000 -0.79760227 8 0.58385030 0.00000000 -2.43160366 0.32604861 0.00000000 9 -1.46207208 0.00000000 -0.32604861 -2.43160366 0.00000000 10 0.00000000 1.96283059 0.00000000 0.00000000 2.97463279 11 -0.29530863 0.00000000 1.45952086 -0.19570407 0.00000000 12 0.73950892 0.00000000 0.19570407 1.45952086 0.00000000 13 0.00000000 -1.01288918 0.00000000 0.00000000 -2.89984835 14 0.00000000 -0.00566350 0.00000000 0.00000000 -0.01163489 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 -0.00105547 0.00000000 -0.00133264 0.00017869 0.00000000 17 0.00000000 -0.00566350 0.00000000 0.00000000 -0.01163489 18 0.00264310 0.00000000 -0.00017869 -0.00133264 0.00000000 19 0.00000000 -0.01779320 0.00000000 0.00000000 0.02124603 20 0.00000000 -0.10939533 0.00000000 0.00000000 0.10365823 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00533917 0.00000000 0.00637062 -0.00085422 0.00000000 23 0.00000000 -0.10939533 0.00000000 0.00000000 0.10365823 24 -0.01337029 0.00000000 0.00085422 0.00637062 0.00000000 25 0.00000000 -0.09735525 0.00000000 0.00000000 -0.05413213 26 -0.23483479 0.00000000 0.96607025 -0.12953832 0.00000000 27 0.26299331 0.00000000 0.05793130 0.43203975 0.00000000 28 0.00000000 -0.34488592 0.00000000 0.00000000 -0.50947948 29 -0.10502131 0.00000000 0.43203975 -0.05793130 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 -0.10630516 0.00000000 0.43254804 -0.05799945 0.00000000 32 0.58807092 0.00000000 0.12953832 0.96607025 0.00000000 33 0.00000000 -0.34488592 0.00000000 0.00000000 -0.50947948 34 0.26620832 0.00000000 0.05799945 0.43254804 0.00000000 35 0.00000000 -0.79685434 0.00000000 0.00000000 -1.14686618 36 0.00000000 -0.15966800 0.00000000 0.00000000 0.60262762 37 0.00000000 -0.07190503 0.00000000 0.00000000 -0.10112949 38 0.00000000 0.95497196 0.00000000 0.00000000 1.01685989 39 0.00000000 -0.36359447 0.00000000 0.00000000 1.03590958 40 -0.19143390 0.00000000 -0.54685017 0.07332599 0.00000000 41 0.47938685 0.00000000 -0.07332599 -0.54685017 0.00000000 42 0.00000000 0.56188478 0.00000000 0.00000000 -0.71584919 43 0.68966404 0.00000000 1.98847536 -0.26663047 0.00000000 44 -1.72704979 0.00000000 0.26663047 1.98847536 0.00000000 45 0.00000000 -2.03229483 0.00000000 0.00000000 2.66564160 46 -0.37785645 0.00000000 -1.27025263 0.17032550 0.00000000 47 0.94622433 0.00000000 -0.17032550 -1.27025263 0.00000000 48 0.00000000 1.16323654 0.00000000 0.00000000 -2.78406916 49 0.00000000 -0.00524759 0.00000000 0.00000000 0.01649366 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00095463 0.00000000 -0.00138448 0.00018564 0.00000000 52 0.00000000 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0.31480995 0.00000000 -0.04741351 -0.35360026 0.00000000 70 0.00000000 0.82612996 0.00000000 0.00000000 -1.02440214 11 12 13 14 15 1 -1.26206428 -2.54712927 0.44988140 0.00000000 0.00000000 2 -0.44704821 -1.50544482 0.13599837 0.00000000 0.00000000 3 1.91802773 7.58978556 -0.97902032 0.00000000 0.00000000 4 -0.06522801 -0.78478125 0.03130164 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 1.24992767 -0.23236762 6 0.00000000 0.00000000 0.00000000 0.23236762 1.24992767 7 0.10754794 0.16243898 1.40274728 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 -4.72358915 0.87813813 9 0.00000000 0.00000000 0.00000000 -0.87813813 -4.72358915 10 -0.41938282 -0.63408965 -5.34906292 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 0.84313247 -0.15674242 12 0.00000000 0.00000000 0.00000000 0.15674242 0.84313247 13 -0.46517375 1.22152741 1.09809470 0.00000000 0.00000000 14 -0.03307888 -0.04542504 -0.00093310 0.00000000 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.03273038 -0.00608474 17 -0.03307888 -0.04542504 -0.00093310 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00608474 0.03273038 19 -0.01612539 -0.06505701 0.03188069 0.00000000 0.00000000 20 -0.36168060 -1.02580722 0.12884297 0.00000000 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 -0.25227435 0.04689903 23 -0.36168060 -1.02580722 0.12884297 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 -0.04689903 -0.25227435 25 -0.47024154 -0.87234627 0.05308421 0.00000000 0.00000000 26 0.00000000 0.00000000 0.00000000 1.84544595 -0.34307735 27 0.00000000 0.00000000 0.00000000 0.15342886 0.82530852 28 0.06194023 0.09579557 0.90805985 0.00000000 0.00000000 29 0.00000000 0.00000000 0.00000000 0.82530852 -0.15342886 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.83634806 -0.15548116 32 0.00000000 0.00000000 0.00000000 0.34307735 1.84544595 33 0.06194023 0.09579557 0.90805985 0.00000000 0.00000000 34 0.00000000 0.00000000 0.00000000 0.15548116 0.83634806 35 0.17734700 0.23868560 2.10860212 0.00000000 0.00000000 36 -2.50321103 1.13140498 0.38512658 0.00000000 0.00000000 37 -1.35023913 0.85193476 0.08878308 0.00000000 0.00000000 38 6.60159168 -4.48253824 -0.75467703 0.00000000 0.00000000 39 -0.54279955 0.60549348 0.07705278 0.00000000 0.00000000 40 0.00000000 0.00000000 0.00000000 1.51707453 -0.28203151 41 0.00000000 0.00000000 0.00000000 0.28203151 1.51707453 42 -0.26635356 -0.01788879 -1.48210283 0.00000000 0.00000000 43 0.00000000 0.00000000 0.00000000 -5.75811319 1.07046117 44 0.00000000 0.00000000 0.00000000 -1.07046117 -5.75811319 45 1.02687744 0.06424146 5.67927085 0.00000000 0.00000000 46 0.00000000 0.00000000 0.00000000 1.09567093 -0.20369054 47 0.00000000 0.00000000 0.00000000 0.20369054 1.09567093 48 -0.75777427 1.07168197 -1.27936112 0.00000000 0.00000000 49 -0.05162703 0.01285318 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-3.57106320 0.00000000 0.00000000 0.00000000 0.00000000 66 67 68 69 70 1 10.15211223 7.35422768 -2.42591353 -54.59158263 -56.50414429 2 -1.91134978 -1.81681803 0.72240676 26.50303593 27.09773220 3 -6.67455408 -4.59867128 1.03364245 31.96926520 34.02148540 4 -2.67924891 -2.01604497 0.40887811 15.46367403 15.64849189 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -2.07777005 -0.16520148 0.43069398 0.09967798 0.67728022 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 8.26747525 1.01541053 1.29740187 -0.18157282 -2.67529378 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.14217784 -0.07785311 -1.08781680 -0.04752405 0.39166763 14 -0.44985668 -0.15186449 -0.02998785 -3.53134850 -3.62590455 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 -0.44985668 -0.15186449 -0.02998785 -3.53134850 -3.62590455 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 -0.73850966 -0.61207870 0.17015783 -3.48182534 -3.59944666 20 0.56256022 0.33456986 -0.02920638 -3.27697735 -3.48808038 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.56256022 0.33456986 -0.02920638 -3.27697735 -3.48808038 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 2.09066041 0.36628217 -1.64443633 -3.27983919 -3.82606944 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 -1.94775830 -0.41193810 -0.25357994 0.12582732 0.50647536 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 -1.94775830 -0.41193810 -0.25357994 0.12582732 0.50647536 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 -3.25186230 -0.68432762 -2.07899943 0.04640816 1.14287815 36 -6.60548254 10.75375408 2.48665847 -54.23154761 56.85261283 37 1.07306741 -2.42199911 -0.73316819 26.32987611 -27.26638151 38 4.43346343 -6.84902990 -1.07538373 31.75198622 -34.22513561 39 1.71525131 -2.90725442 -0.42462171 15.36402302 -15.74726666 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 -1.84354928 0.90816353 0.41276788 -0.09544489 0.67778077 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45 7.17922250 -3.95162345 1.43192622 0.16454208 -2.67604501 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 -0.09734060 0.12508518 -1.09785883 0.05016335 0.39130805 49 0.36599478 -0.31810712 0.02742189 -3.50810240 3.64828279 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52 0.36599478 -0.31810712 0.02742189 -3.50810240 3.64828279 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54 0.43569350 -0.84932336 -0.17416715 -3.45872658 3.62146783 55 -0.39791689 0.52766126 0.03282596 -3.25450158 3.50876053 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58 -0.39791689 0.52766126 0.03282596 -3.25450158 3.50876053 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60 -1.78839936 1.11373599 1.64850600 -3.25550244 3.84681073 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 -1.61973892 1.08906391 -0.28853908 -0.12263302 0.50719032 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 68 -1.61973892 1.08906391 -0.28853908 -0.12263302 0.50719032 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70 -2.70212717 1.81959946 -2.15425093 -0.03887400 1.14299762 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49093372 2 0.07072845 3 0.23976255 4 0.35471258 5 0.43279846 6 0.43279846 7 0.61627801 8 0.66662943 9 0.66662943 10 0.96255465 11 1.15397128 12 1.23837485 13 1.70963946 14 1.74091777 15 1.74091777 16 1.95245354 17 1.95245354 18 1.97650845 19 1.97650845 20 2.02121501 21 2.02121501 22 2.25699944 23 2.25699944 24 2.33631553 25 2.66763324 26 2.81107154 27 2.81107154 28 3.07310976 29 3.13138104 30 3.84897666 31 4.43170594 32 4.43170594 33 4.47896211 34 4.54772776 35 4.54772776 36 4.93804661 37 5.66669864 38 5.66669864 39 5.76490588 40 5.76490588 41 6.01860537 42 6.01860537 43 6.12259881 44 6.12259881 45 6.16028301 46 6.46844181 47 6.46844181 48 7.41304485 49 7.41304485 50 8.09204873 51 8.09204873 52 8.23786678 53 8.23786678 54 8.26404434 55 8.26404434 56 8.49291328 57 8.61410537 58 8.61410537 59 9.02227867 60 9.18760125 61 9.59619219 62 9.69003089 63 9.69003089 64 9.78072497 65 9.78072497 66 9.84519488 67 9.93834218 68 10.56571703 69 22.57280073 70 23.80117906 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49093372 2 0.07072845 3 0.23976255 4 0.35471258 5 0.43279846 6 0.43279846 7 0.61627801 8 0.66662943 9 0.66662943 10 0.96255465 11 1.15397128 12 1.23837485 13 1.70963946 14 1.74091777 15 1.74091777 16 1.95245354 17 1.95245354 18 1.97650845 19 1.97650845 20 2.02121501 21 2.02121501 22 2.25699944 23 2.25699944 24 2.33631553 25 2.66763324 26 2.81107154 27 2.81107154 28 3.07310976 29 3.13138104 30 3.84897666 31 4.43170594 32 4.43170594 33 4.47896211 34 4.54772776 35 4.54772776 36 4.93804661 37 5.66669864 38 5.66669864 39 5.76490588 40 5.76490588 41 6.01860537 42 6.01860537 43 6.12259881 44 6.12259881 45 6.16028301 46 6.46844181 47 6.46844181 48 7.41304485 49 7.41304485 50 8.09204873 51 8.09204873 52 8.23786678 53 8.23786678 54 8.26404434 55 8.26404434 56 8.49291328 57 8.61410537 58 8.61410537 59 9.02227867 60 9.18760125 61 9.59619219 62 9.69003089 63 9.69003089 64 9.78072497 65 9.78072497 66 9.84519488 67 9.93834218 68 10.56571703 69 22.57280073 70 23.80117906 Total CPU time for UHF = 5.437 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.398 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 | 0.566599 | 15.417941 | | 2 | 0.630385 | 17.153647 | | 3 | 0.739169 | 20.113817 | | 4 | 0.788260 | 21.449658 | | 5 | 0.849899 | 23.126921 | | 6 | 0.931154 | 25.338002 | | 7 | 0.931154 | 25.338002 | | 8 | 0.936019 | 25.470371 | | 9 | 1.013067 | 27.566963 | | 10 | 1.013067 | 27.566963 | | 11 | 1.118849 | 30.445431 | | 12 | 1.165008 | 31.701470 | | 13 | 1.165008 | 31.701470 | | 14 | 1.170047 | 31.838598 | | 15 | 1.196560 | 32.560053 | | 16 | 1.196560 | 32.560053 | | 17 | 1.461151 | 39.759948 | | 18 | 1.491578 | 40.587898 | | 19 | 1.661378 | 45.208402 | | 20 | 1.725508 | 46.953466 | ------------------------------------------------------------- *** 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| -13.358987 -13.358987| -0.135722 -0.135722| 0.947401 0.947401| -13.487570 -13.487570| | 2| 1.924619 1.924619| -0.764849 -0.764849| 0.973088 0.973088| 1.180354 1.180354| | 3| 6.524271 6.524271| -0.313590 -0.313590| 0.988874 0.988874| 6.214171 6.214171| | 4| 9.652221 9.652221| -1.012042 -1.012042| 0.961938 0.961938| 8.678700 8.678700| | 5| 11.777046 11.777046| -0.651361 -0.651361| 0.978726 0.978726| 11.139542 11.139542| | 6| 11.777046 11.777046| -0.651361 -0.651361| 0.978726 0.978726| 11.139542 11.139542| | 7| 16.769779 16.769779| -1.453799 -1.453799| 0.758476 0.758476| 15.667107 15.667107| | 8| 18.139911 18.139911| -0.893372 -0.893372| 0.954149 0.954149| 17.287501 17.287501| | 9| 18.139911 18.139911| -0.893372 -0.893372| 0.954149 0.954149| 17.287501 17.287501| | 10| 26.192446 26.192446| -1.170655 -1.170655| 0.787977 0.787977| 25.269997 25.269997| | 11| 31.401158 31.401158| -1.658852 -1.658852| 0.557063 0.557063| 30.477073 30.477073| | 12| 33.697896 33.697896| -1.018622 -1.018622| 0.579562 0.579562| 33.107542 33.107542| | 13| 46.521659 46.521659| -1.250839 -1.250839| 0.416092 0.416092| 46.001195 46.001195| | 14| 47.372786 47.372786| -1.065640 -1.065640| 0.874730 0.874730| 46.440638 46.440638| | 15| 47.372786 47.372786| -1.065640 -1.065640| 0.874730 0.874730| 46.440638 46.440638| | 16| 53.128967 53.128967| -0.495640 -0.495640| 0.815763 0.815763| 52.724643 52.724643| | 17| 53.128967 53.128967| -0.495640 -0.495640| 0.815763 0.815763| 52.724643 52.724643| | 18| 53.783534 53.783534| -1.037104 -1.037104| 0.473110 0.473110| 53.292870 53.292870| | 19| 53.783534 53.783534| -1.037104 -1.037104| 0.473110 0.473110| 53.292870 53.292870| | 20| 55.000062 55.000062| -0.848648 -0.848648| 0.879772 0.879772| 54.253445 54.253445| | 21| 55.000062 55.000062| -0.848648 -0.848648| 0.879772 0.879772| 54.253445 54.253445| | 22| 61.416083 61.416083| -1.485860 -1.485860| 0.891395 0.891395| 60.091594 60.091594| | 23| 61.416083 61.416083| -1.485860 -1.485860| 0.891395 0.891395| 60.091594 60.091594| | 24| 63.574384 63.574384| -15.755945 -15.755945| 0.015069 0.015069| 63.336961 63.336961| | 25| 72.589998 72.589998| -1.772860 -1.772860| 0.683328 0.683328| 71.378554 71.378554| | 26| 76.493153 76.493153| -1.606534 -1.606534| 0.441235 0.441235| 75.784293 75.784293| | 27| 76.493153 76.493153| -1.606534 -1.606534| 0.441235 0.441235| 75.784293 75.784293| | 28| 83.623576 83.623576| 0.062420 0.062420| 0.446234 0.446234| 83.651430 83.651430| | 29| 85.209218 85.209218| -1.351436 -1.351436| 0.168321 0.168321| 84.981743 84.981743| | 30| 104.735990 104.735990| 3.213956 3.213956| 0.165491 0.165491| 105.267871 105.267871| | 31| 120.592861 120.592861| -1.008034 -1.008034| 0.818534 0.818534| 119.767750 119.767750| | 32| 120.592861 120.592861| -1.008034 -1.008034| 0.818534 0.818534| 119.767750 119.767750| | 33| 121.878767 121.878767| -0.811026 -0.811026| 0.639599 0.639599| 121.360036 121.360036| | 34| 123.749976 123.749976| -1.112623 -1.112623| 0.416643 0.416643| 123.286409 123.286409| | 35| 123.749976 123.749976| -1.112623 -1.112623| 0.416643 0.416643| 123.286409 123.286409| | 36| 134.371093 134.371093| -1.979351 -1.979351| 0.747820 0.747820| 132.890895 132.890895| | 37| 154.198724 154.198724| -0.682790 -0.682790| 0.109037 0.109037| 154.124275 154.124275| | 38| 154.198724 154.198724| -0.682790 -0.682790| 0.109037 0.109037| 154.124275 154.124275| | 39| 156.871079 156.871079| -0.789770 -0.789770| 0.920595 0.920595| 156.144021 156.144021| | 40| 156.871079 156.871079| -0.789770 -0.789770| 0.920595 0.920595| 156.144021 156.144021| | 41| 163.774594 163.774594| -1.342881 -1.342881| 0.935791 0.935791| 162.517938 162.517938| | 42| 163.774594 163.774594| -1.342881 -1.342881| 0.935791 0.935791| 162.517938 162.517938| | 43| 166.604400 166.604400| -1.614031 -1.614031| 0.917489 0.917489| 165.123545 165.123545| | 44| 166.604400 166.604400| -1.614031 -1.614031| 0.917489 0.917489| 165.123545 165.123545| | 45| 167.629839 167.629839| -0.618082 -0.618082| 0.515291 0.515291| 167.311347 167.311347| | 46| 176.015267 176.015267| -0.340913 -0.340913| 0.357955 0.357955| 175.893236 175.893236| | 47| 176.015267 176.015267| -0.340913 -0.340913| 0.357955 0.357955| 175.893236 175.893236| | 48| 201.719225 201.719225| -3.789890 -3.789890| 0.196390 0.196390| 200.974930 200.974930| | 49| 201.719225 201.719225| -3.789890 -3.789890| 0.196390 0.196390| 200.974930 200.974930| | 50| 220.195862 220.195862| -2.054185 -2.054185| 0.513197 0.513197| 219.141660 219.141660| | 51| 220.195862 220.195862| -2.054185 -2.054185| 0.513197 0.513197| 219.141660 219.141660| | 52| 224.163773 224.163773| -3.560846 -3.560846| 0.526010 0.526010| 222.290732 222.290732| | 53| 224.163773 224.163773| -3.560846 -3.560846| 0.526010 0.526010| 222.290732 222.290732| | 54| 224.876100 224.876100| -2.528729 -2.528729| 0.430489 0.430489| 223.787510 223.787510| | 55| 224.876100 224.876100| -2.528729 -2.528729| 0.430489 0.430489| 223.787510 223.787510| | 56| 231.103942 231.103942| -1.266393 -1.266393| 0.690534 0.690534| 230.229455 230.229455| | 57| 234.401746 234.401746| -3.580688 -3.580688| 0.402729 0.402729| 232.959699 232.959699| | 58| 234.401746 234.401746| -3.580688 -3.580688| 0.402729 0.402729| 232.959699 232.959699| | 59| 245.508708 245.508708| -3.949931 -3.949931| 0.663116 0.663116| 242.889447 242.889447| | 60| 250.007364 250.007364| -2.440979 -2.440979| 0.597410 0.597410| 248.549099 248.549099| | 61| 261.125690 261.125690| -2.280640 -2.280640| 0.464079 0.464079| 260.067293 260.067293| | 62| 263.679171 263.679171| -2.434246 -2.434246| 0.794099 0.794099| 261.746138 261.746138| | 63| 263.679171 263.679171| -2.434246 -2.434246| 0.794099 0.794099| 261.746138 261.746138| | 64| 266.147083 266.147083| -3.042757 -3.042757| 0.269237 0.269237| 265.327859 265.327859| | 65| 266.147083 266.147083| -3.042757 -3.042757| 0.269237 0.269237| 265.327859 265.327859| | 66| 267.901398 267.901398| -3.305791 -3.305791| 0.505595 0.505595| 266.230005 266.230005| | 67| 270.436065 270.436065| -3.565810 -3.565810| 0.533153 0.533153| 268.534943 268.534943| | 68| 287.507805 287.507805| 10.546191 10.546191| 0.066048 0.066048| 288.204359 288.204359| | 69| 614.237194 614.237194| -1.084473 -1.084473| 0.967119 0.967119| 613.188379 613.188379| | 70| 647.663071 647.663071| 0.374377 0.374377| 0.735947 0.735947| 647.938592 647.938592| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.487570 eV UG0W0 LUMO energy: 1.180354 eV UG0W0 HOMO-LUMO gap : 14.667925 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.076931 au RPA@UG0W0 correlation energy: -0.044641 au GM@UG0W0 total energy : -1.114643 au GM@UG0W0 correlation energy: -0.082353 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.199578 | 5.430799 | | 2 | 0.321288 | 8.742688 | | 3 | 0.448752 | 12.211158 | | 4 | 0.503000 | 13.687336 | | 5 | 0.537406 | 14.623553 | | 6 | 0.537406 | 14.623553 | | 7 | 0.540445 | 14.706249 | | 8 | 0.597046 | 16.246453 | | 9 | 0.631397 | 17.181177 | | 10 | 0.631397 | 17.181177 | | 11 | 0.725673 | 19.746557 | | 12 | 0.783799 | 21.328269 | | 13 | 0.800962 | 21.795287 | | 14 | 0.800962 | 21.795287 | | 15 | 0.836727 | 22.768513 | | 16 | 0.836727 | 22.768513 | | 17 | 1.103472 | 30.026997 | | 18 | 1.134602 | 30.874090 | | 19 | 1.248711 | 33.979170 | | 20 | 1.297127 | 35.296616 | ------------------------------------------------------------- --------------------------------------------------------------- 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 1.629819 2.656309 0.568960 3 -0.000000 0.000000 -0.141945 0.020148 0.006028 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 -0.356823 0.127323 0.050678 9 -1.265043 -0.455614 -0.000000 1.807917 0.761009 10 0.455614 -1.265043 -0.000000 1.807917 0.761009 11 -0.000000 -0.000000 0.464185 0.215468 0.104239 12 0.000000 -0.000000 0.000000 0.000000 0.000000 13 0.202174 0.045190 0.000000 0.042917 0.022916 14 0.045190 -0.202174 -0.000000 0.042917 0.022916 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 -0.111804 0.012500 0.009455 19 -0.000000 0.000000 0.067091 0.004501 0.003747 20 0.000000 0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 5.430799 eV f = 0.0000 = 1.1485 ------------------------------------------------------------- 1A -> 2A = 0.675976 1A -> 4A = -0.204113 1B -> 2B = 0.675976 1B -> 4B = -0.204113 ------------------------------------------------------------- Excitation n. 2: 8.742688 eV f = 0.5690 = 0.0614 ------------------------------------------------------------- 1A -> 2A = -0.692709 1A -> 3A = 0.134565 1B -> 2B = 0.692709 1B -> 3B = -0.134565 ------------------------------------------------------------- Excitation n. 3: 12.211158 eV f = 0.0060 = 1.7208 ------------------------------------------------------------- 1A -> 2A = -0.139637 1A -> 3A = -0.682830 1B -> 2B = 0.139637 1B -> 3B = 0.682830 ------------------------------------------------------------- Excitation n. 4: 13.687336 eV f = 0.0000 = 0.8410 ------------------------------------------------------------- 1A -> 3A = 0.661348 1A -> 4A = -0.231668 1B -> 3B = 0.661348 1B -> 4B = -0.231668 ------------------------------------------------------------- Excitation n. 5: 14.623553 eV f = 0.0000 = 1.7289 ------------------------------------------------------------- 1A -> 5A = 0.698534 1B -> 5B = 0.705232 ------------------------------------------------------------- Excitation n. 6: 14.623553 eV f = 0.0000 = 1.7289 ------------------------------------------------------------- 1A -> 6A = -0.698534 1B -> 6B = 0.705232 ------------------------------------------------------------- Excitation n. 7: 14.706249 eV f = 0.0000 = 1.1500 ------------------------------------------------------------- 1A -> 2A = 0.187916 1A -> 3A = 0.249072 1A -> 4A = 0.631536 1B -> 2B = 0.187916 1B -> 3B = 0.249072 1B -> 4B = 0.631536 ------------------------------------------------------------- Excitation n. 8: 16.246453 eV f = 0.0507 = 0.2327 ------------------------------------------------------------- 1A -> 4A = -0.699441 1B -> 4B = 0.699441 ------------------------------------------------------------- Excitation n. 9: 17.181177 eV f = 0.7610 = 0.2862 ------------------------------------------------------------- 1A -> 5A = 0.704622 1B -> 5B = -0.698374 ------------------------------------------------------------- Excitation n. 10: 17.181177 eV f = 0.7610 = 0.2862 ------------------------------------------------------------- 1A -> 6A = -0.704622 1B -> 6B = -0.698374 ------------------------------------------------------------- Excitation n. 11: 19.746557 eV f = 0.1042 = 1.7325 ------------------------------------------------------------- 1A -> 7A = 0.701447 1B -> 7B = 0.701447 ------------------------------------------------------------- Excitation n. 12: 21.328269 eV f = 0.0000 = 0.2607 ------------------------------------------------------------- 1A -> 7A = 0.704972 1B -> 7B = -0.704972 ------------------------------------------------------------- Excitation n. 13: 21.795287 eV f = 0.0229 = 1.7131 ------------------------------------------------------------- 1A -> 8A = -0.701659 1B -> 8B = -0.685485 1B -> 9B = -0.161704 ------------------------------------------------------------- Excitation n. 14: 21.795287 eV f = 0.0229 = 1.7131 ------------------------------------------------------------- 1A -> 9A = 0.701659 1B -> 8B = -0.161704 1B -> 9B = 0.685485 ------------------------------------------------------------- Excitation n. 15: 22.768513 eV f = 0.0000 = 0.2714 ------------------------------------------------------------- 1A -> 8A = 0.631473 1A -> 9A = 0.316265 1B -> 8B = -0.579129 1B -> 9B = -0.404217 ------------------------------------------------------------- Excitation n. 16: 22.768513 eV f = 0.0000 = 0.2714 ------------------------------------------------------------- 1A -> 8A = -0.316265 1A -> 9A = 0.631473 1B -> 8B = 0.404217 1B -> 9B = -0.579129 ------------------------------------------------------------- Excitation n. 17: 30.026997 eV f = 0.0000 = 1.7342 ------------------------------------------------------------- 1A -> 10A = 0.702376 1B -> 10B = -0.702376 ------------------------------------------------------------- Excitation n. 18: 30.874090 eV f = 0.0095 = 0.2715 ------------------------------------------------------------- 1A -> 10A = 0.704311 1B -> 10B = 0.704311 ------------------------------------------------------------- Excitation n. 19: 33.979170 eV f = 0.0037 = 1.6212 ------------------------------------------------------------- 1A -> 11A = -0.701897 1B -> 11B = -0.701897 ------------------------------------------------------------- Excitation n. 20: 35.296616 eV f = 0.0000 = 0.8161 ------------------------------------------------------------- 1A -> 11A = -0.674270 1A -> 12A = 0.208018 1B -> 11B = 0.674270 1B -> 12B = -0.208018 Thomas-Reiche-Kuhn sum rule = 2.310958 ------------------------------------------------------------------------------- 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 = -1.0322906952 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.533 seconds Total CPU time for QuAcK = 22.545 seconds