210 significant shell pairs computed in 0.000095 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.663303 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 3.0235618007 ------------------ Nuclear repulsion energy = 0.3307357567 ------------------ 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 = 1.146 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9561243335 | -0.5373424486 | 1.000000 | | 2 | -0.9894578446 | -0.4879726993 | 0.021494 | | 3 | -0.9932092844 | -0.4816373586 | 0.017843 | | 4 | -0.9961783713 | -0.4869102333 | 0.019743 | | 5 | -0.9997449413 | -0.4968850552 | 0.021266 | | 6 | -1.0036873950 | -0.5096297993 | 0.021535 | | 7 | -1.0075100871 | -0.5237941377 | 0.020302 | | 8 | -1.0107231745 | -0.5379027549 | 0.017787 | | 9 | -1.0130713991 | -0.5506492009 | 0.014565 | | 10 | -1.0145862631 | -0.5612528805 | 0.011270 | | 11 | -1.0154680530 | -0.5695190239 | 0.008343 | | 12 | -1.0159421066 | -0.5756591355 | 0.005977 | | 13 | -1.0161824371 | -0.5800654988 | 0.004184 | | 14 | -1.0162992801 | -0.5831527538 | 0.002883 | | 15 | -1.0163544505 | -0.5852805787 | 0.001966 | | 16 | -1.0163799829 | -0.5867309006 | 0.001330 | | 17 | -1.0163916389 | -0.5877120449 | 0.000895 | | 18 | -1.0163969111 | -0.5883724517 | 0.000601 | | 19 | -1.0163992811 | -0.5888154711 | 0.000402 | | 20 | -1.0164003421 | -0.5891119900 | 0.000269 | | 21 | -1.0164008158 | -0.5893101547 | 0.000179 | | 22 | -1.0164010268 | -0.5894424555 | 0.000120 | | 23 | -1.0164011207 | -0.5895307242 | 0.000080 | | 24 | -1.0164011625 | -0.5895895890 | 0.000053 | | 25 | -1.0164011811 | -0.5896288333 | 0.000035 | | 26 | -1.0164011893 | -0.5896549915 | 0.000024 | | 27 | -1.0164011930 | -0.5896724250 | 0.000016 | | 28 | -1.0164011946 | -0.5896840427 | 0.000010 | | 29 | -1.0164011953 | -0.5896917844 | 0.000007 | | 30 | -1.0164011956 | -0.5896969429 | 0.000005 | | 31 | -1.0164011958 | -0.5897003802 | 0.000003 | | 32 | -1.0164011959 | -0.5897026704 | 0.000002 | | 33 | -1.0164011959 | -0.5897041964 | 0.000001 | | 34 | -1.0164011959 | -0.5897052132 | 0.000001 | | 35 | -1.0164011959 | -0.5897058907 | 0.000001 | | 36 | -1.0164011959 | -0.5897063421 | 0.000000 | | 37 | -1.0164011959 | -0.5897066428 | 0.000000 | | 38 | -1.0164011959 | -0.5897068432 | 0.000000 | | 39 | -1.0164011959 | -0.5897069767 | 0.000000 | | 40 | -1.0164011959 | -0.5897070657 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.7037908062 au One-electron a energy: -0.8518954031 au One-electron b energy: -0.8518954031 au Kinetic energy: 0.9273806296 au Kinetic a energy: 0.4636903148 au Kinetic b energy: 0.4636903148 au Potential energy: -2.6311714357 au Potential a energy: -1.3155857179 au Potential b energy: -1.3155857179 au ------------------------------------------------- Two-electron energy: 0.3566538536 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.3566538536 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9463609193 au Hartree aa energy: 0.2948535328 au Hartree ab energy: 0.3566538536 au Hartree bb energy: 0.2948535328 au Exchange energy: -0.5897070657 au Exchange a energy: -0.2948535328 au Exchange b energy: -0.2948535328 au ------------------------------------------------- Electronic energy: -1.3471369526 au Nuclear repulsion: 0.3307357567 au UHF energy: -1.0164011959 au ------------------------------------------------- UHF HOMO a energy: -13.476208 eV UHF LUMO a energy: 1.796301 eV UHF HOMOa-LUMOa gap: 15.272509 eV ------------------------------------------------- UHF HOMO b energy: -13.476208 eV UHF LUMO b energy: 1.796301 eV UHF HOMOb-LUMOb gap : 15.272509 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.934424 (exact) : 0.000000 : 0.685499 ------------------------------------------------- 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 -0.96046086 -0.30069247 0.09530464 0.13343987 0.00000000 2 0.00887449 -0.01575181 0.24438438 -0.09988623 0.00000000 3 0.01070949 0.11337191 -2.44777931 0.95263450 0.00000000 4 -0.00032412 -0.57065601 2.07558472 -1.42034598 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.21099292 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.49623894 7 -0.00140618 -0.01299145 -0.02077659 -0.15422071 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.75973976 9 0.00000000 0.00000000 0.00000000 0.00000000 1.78684885 10 0.00316110 0.06337443 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-3.28006604 -3.42840041 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.53539567 0.42534089 1.52289069 -3.22080654 -3.79682998 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 -1.73457814 -1.95005721 -0.37403061 0.10360072 0.45537548 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 -1.73457814 -1.95005721 -0.37403061 0.10360072 0.45537548 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 -3.45818724 -4.22319571 0.16557239 0.23338488 0.74823433 36 -4.32271555 4.69366553 -7.27187313 -55.19986080 55.45205433 37 0.79063548 -1.05182813 1.68113047 26.71795366 -26.72460405 38 2.87960481 -2.89015982 4.38361510 32.37341814 -33.14746821 39 1.32503486 -1.24086590 1.80867721 15.62426593 -15.38039654 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 -1.94628729 0.57677440 -0.61476305 -0.11158323 0.56706785 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45 9.98298718 -3.69502877 0.80677249 0.41869574 -1.98709204 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 -0.81312774 0.21355646 0.52504158 0.00730100 0.22567577 49 0.23345336 -0.10255908 0.16492215 -3.57338401 3.56101564 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52 0.23345336 -0.10255908 0.16492215 -3.57338401 3.56101564 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54 0.38084103 -0.42419226 0.77964954 -3.50958084 3.52271229 55 -0.22090121 0.22575634 -0.22389939 -3.32839875 3.38190726 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58 -0.22090121 0.22575634 -0.22389939 -3.32839875 3.38190726 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60 -0.71664943 0.27602489 -1.44534878 -3.27422237 3.75111309 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 -2.45765287 0.96752791 -0.30640047 -0.11004556 0.45394102 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 -2.45765287 0.96752791 -0.30640047 -0.11004556 0.45394102 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70 -5.03249675 2.12988108 0.31561732 -0.24411772 0.74506591 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49524152 2 0.06601284 3 0.24366577 4 0.34938289 5 0.43309862 6 0.43309862 7 0.57815612 8 0.64246995 9 0.64246995 10 0.92429135 11 1.15741139 12 1.24133616 13 1.65085321 14 1.77062987 15 1.77062987 16 1.92285427 17 1.92285427 18 1.95279555 19 1.95279555 20 1.99179874 21 1.99179874 22 2.19513906 23 2.19513906 24 2.23247268 25 2.45469683 26 2.63539603 27 2.63539603 28 3.04889977 29 3.12019852 30 3.52992226 31 4.40426652 32 4.40426652 33 4.53579687 34 4.53579687 35 4.63521242 36 4.80525961 37 5.75528685 38 5.75528685 39 5.85441320 40 5.92911436 41 5.92911436 42 6.04852031 43 6.04852031 44 6.08880320 45 6.08880320 46 6.22232234 47 6.22232234 48 6.71453381 49 6.71453381 50 7.63090594 51 8.08870504 52 8.08870504 53 8.13851425 54 8.13851425 55 8.20912283 56 8.20912283 57 8.55674863 58 8.55674863 59 8.62998337 60 9.23670383 61 9.61464667 62 9.71254823 63 9.71254823 64 9.75743517 65 9.75743517 66 9.88023962 67 9.95687435 68 10.08693576 69 22.66198342 70 23.37355128 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49524152 2 0.06601284 3 0.24366577 4 0.34938289 5 0.43309862 6 0.43309862 7 0.57815612 8 0.64246995 9 0.64246995 10 0.92429135 11 1.15741139 12 1.24133616 13 1.65085321 14 1.77062987 15 1.77062987 16 1.92285427 17 1.92285427 18 1.95279555 19 1.95279555 20 1.99179874 21 1.99179874 22 2.19513906 23 2.19513906 24 2.23247268 25 2.45469683 26 2.63539603 27 2.63539603 28 3.04889977 29 3.12019852 30 3.52992226 31 4.40426652 32 4.40426652 33 4.53579687 34 4.53579687 35 4.63521242 36 4.80525961 37 5.75528685 38 5.75528685 39 5.85441320 40 5.92911436 41 5.92911436 42 6.04852031 43 6.04852031 44 6.08880320 45 6.08880320 46 6.22232234 47 6.22232234 48 6.71453381 49 6.71453381 50 7.63090594 51 8.08870504 52 8.08870504 53 8.13851425 54 8.13851425 55 8.20912283 56 8.20912283 57 8.55674863 58 8.55674863 59 8.62998337 60 9.23670383 61 9.61464667 62 9.71254823 63 9.71254823 64 9.75743517 65 9.75743517 66 9.88023962 67 9.95687435 68 10.08693576 69 22.66198342 70 23.37355128 Total CPU time for UHF = 3.537 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.944 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 | 0.568127 | 15.459527 | | 2 | 0.610954 | 16.624898 | | 3 | 0.755605 | 20.561059 | | 4 | 0.792564 | 21.566760 | | 5 | 0.850160 | 23.134044 | | 6 | 0.899012 | 24.463373 | | 7 | 0.941954 | 25.631875 | | 8 | 0.941954 | 25.631875 | | 9 | 1.005662 | 27.365465 | | 10 | 1.005662 | 27.365465 | | 11 | 1.092841 | 29.737725 | | 12 | 1.135428 | 30.896559 | | 13 | 1.150832 | 31.315725 | | 14 | 1.150832 | 31.315725 | | 15 | 1.173463 | 31.931543 | | 16 | 1.173463 | 31.931543 | | 17 | 1.433253 | 39.000809 | | 18 | 1.454638 | 39.582715 | | 19 | 1.687103 | 45.908416 | | 20 | 1.728667 | 47.039420 | ------------------------------------------------------------- *** 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| -13.476208 -13.476208| 0.094844 0.094844| 0.948241 0.948241| -13.386273 -13.386273| | 2| 1.796301 1.796301| -0.888699 -0.888699| 0.972764 0.972764| 0.931807 0.931807| | 3| 6.630483 6.630483| -0.260870 -0.260870| 0.989980 0.989980| 6.372227 6.372227| | 4| 9.507193 9.507193| -1.057411 -1.057411| 0.962565 0.962565| 8.489366 8.489366| | 5| 11.785214 11.785214| -0.592402 -0.592402| 0.980032 0.980032| 11.204641 11.204641| | 6| 11.785214 11.785214| -0.592402 -0.592402| 0.980032 0.980032| 11.204641 11.204641| | 7| 15.732429 15.732429| -1.164226 -1.164226| 0.848827 0.848827| 14.744203 14.744203| | 8| 17.482498 17.482498| -0.806724 -0.806724| 0.960255 0.960255| 16.707836 16.707836| | 9| 17.482498 17.482498| -0.806724 -0.806724| 0.960255 0.960255| 16.707836 16.707836| | 10| 25.151249 25.151249| -0.955367 -0.955367| 0.682934 0.682934| 24.498796 24.498796| | 11| 31.494768 31.494768| -0.513826 -0.513826| 0.346810 0.346810| 31.316568 31.316568| | 12| 33.778478 33.778478| -3.706456 -3.706456| 0.080649 0.080649| 33.479557 33.479557| | 13| 44.922004 44.922004| -1.225928 -1.225928| 0.649908 0.649908| 44.125263 44.125263| | 14| 48.181293 48.181293| -1.000751 -1.000751| 0.843708 0.843708| 47.336951 47.336951| | 15| 48.181293 48.181293| -1.000751 -1.000751| 0.843708 0.843708| 47.336951 47.336951| | 16| 52.323530 52.323530| -1.165775 -1.165775| 0.364223 0.364223| 51.898928 51.898928| | 17| 52.323530 52.323530| -1.165775 -1.165775| 0.364223 0.364223| 51.898928 51.898928| | 18| 53.138274 53.138274| -0.973173 -0.973173| 0.768609 0.768609| 52.390284 52.390284| | 19| 53.138274 53.138274| -0.973173 -0.973173| 0.768609 0.768609| 52.390284 52.390284| | 20| 54.199604 54.199604| -0.631420 -0.631420| 0.907540 0.907540| 53.626565 53.626565| | 21| 54.199604 54.199604| -0.631420 -0.631420| 0.907540 0.907540| 53.626565 53.626565| | 22| 59.732776 59.732776| -1.154995 -1.154995| 0.915544 0.915544| 58.675327 58.675327| | 23| 59.732776 59.732776| -1.154995 -1.154995| 0.915544 0.915544| 58.675327 58.675327| | 24| 60.748676 60.748676| -4.638209 -4.638209| 0.195964 0.195964| 59.839751 59.839751| | 25| 66.795703 66.795703| -0.180073 -0.180073| 0.196383 0.196383| 66.760340 66.760340| | 26| 71.712779 71.712779| -0.916772 -0.916772| 0.403564 0.403564| 71.342802 71.342802| | 27| 71.712779 71.712779| -0.916772 -0.916772| 0.403564 0.403564| 71.342802 71.342802| | 28| 82.964789 82.964789| -0.880064 -0.880064| 0.297908 0.297908| 82.702611 82.702611| | 29| 84.904926 84.904926| -1.074632 -1.074632| 0.049617 0.049617| 84.851606 84.851606| | 30| 96.054077 96.054077| -3.327669 -3.327669| 0.119738 0.119738| 95.655629 95.655629| | 31| 119.846196 119.846196| -1.002798 -1.002798| 0.800946 0.800946| 119.043009 119.043009| | 32| 119.846196 119.846196| -1.002798 -1.002798| 0.800946 0.800946| 119.043009 119.043009| | 33| 123.425319 123.425319| -1.361418 -1.361418| 0.547608 0.547608| 122.679795 122.679795| | 34| 123.425319 123.425319| -1.361418 -1.361418| 0.547608 0.547608| 122.679795 122.679795| | 35| 126.130554 126.130554| -0.269704 -0.269704| 0.437852 0.437852| 126.012464 126.012464| | 36| 130.757774 130.757774| -1.277028 -1.277028| 0.752458 0.752458| 129.796863 129.796863| | 37| 156.609332 156.609332| -0.528738 -0.528738| 0.839871 0.839871| 156.165261 156.165261| | 38| 156.609332 156.609332| -0.528738 -0.528738| 0.839871 0.839871| 156.165261 156.165261| | 39| 159.306697 159.306697| -0.583311 -0.583311| 0.707227 0.707227| 158.894164 158.894164| | 40| 161.339420 161.339420| -1.014988 -1.014988| 0.930152 0.930152| 160.395327 160.395327| | 41| 161.339420 161.339420| -1.014988 -1.014988| 0.930152 0.930152| 160.395327 160.395327| | 42| 164.588621 164.588621| -1.256025 -1.256025| 0.937793 0.937793| 163.410730 163.410730| | 43| 164.588621 164.588621| -1.256025 -1.256025| 0.937793 0.937793| 163.410730 163.410730| | 44| 165.684774 165.684774| -1.328935 -1.328935| 0.932760 0.932760| 164.445198 164.445198| | 45| 165.684774 165.684774| -1.328935 -1.328935| 0.932760 0.932760| 164.445198 164.445198| | 46| 169.318015 169.318015| -1.983373 -1.983373| 0.437852 0.437852| 168.449591 168.449591| | 47| 169.318015 169.318015| -1.983373 -1.983373| 0.437852 0.437852| 168.449591 168.449591| | 48| 182.711772 182.711772| 2.952187 2.952187| 0.170875 0.170875| 183.216225 183.216225| | 49| 182.711772 182.711772| 2.952187 2.952187| 0.170875 0.170875| 183.216225 183.216225| | 50| 207.647527 207.647527| 8.661324 8.661324| 0.025086 0.025086| 207.864805 207.864805| | 51| 220.104875 220.104875| -2.822916 -2.822916| 0.566079 0.566079| 218.506880 218.506880| | 52| 220.104875 220.104875| -2.822916 -2.822916| 0.566079 0.566079| 218.506880 218.506880| | 53| 221.460253 221.460253| -3.109673 -3.109673| 0.414582 0.414582| 220.171040 220.171040| | 54| 221.460253 221.460253| -3.109673 -3.109673| 0.414582 0.414582| 220.171040 220.171040| | 55| 223.381610 223.381610| -3.114322 -3.114322| 0.771180 0.771180| 220.979906 220.979906| | 56| 223.381610 223.381610| -3.114322 -3.114322| 0.771180 0.771180| 220.979906 220.979906| | 57| 232.840990 232.840990| -0.578059 -0.578059| 0.076590 0.076590| 232.796716 232.796716| | 58| 232.840990 232.840990| -0.578059 -0.578059| 0.076590 0.076590| 232.796716 232.796716| | 59| 234.833809 234.833809| -0.712032 -0.712032| 0.593482 0.593482| 234.411231 234.411231| | 60| 251.343514 251.343514| -21.436239 -21.436239| 0.010547 0.010547| 251.117433 251.117433| | 61| 261.627862 261.627862| -2.999720 -2.999720| 0.583714 0.583714| 259.876883 259.876883| | 62| 264.291899 264.291899| -2.257596 -2.257596| 0.753157 0.753157| 262.591574 262.591574| | 63| 264.291899 264.291899| -2.257596 -2.257596| 0.753157 0.753157| 262.591574 262.591574| | 64| 265.513335 265.513335| -2.370944 -2.370944| 0.786814 0.786814| 263.647844 263.647844| | 65| 265.513335 265.513335| -2.370944 -2.370944| 0.786814 0.786814| 263.647844 263.647844| | 66| 268.855014 268.855014| -2.206141 -2.206141| 0.672575 0.672575| 267.371220 267.371220| | 67| 270.940352 270.940352| -2.439010 -2.439010| 0.589874 0.589874| 269.501643 269.501643| | 68| 274.479503 274.479503| -4.279473 -4.279473| 0.360556 0.360556| 272.936514 272.936514| | 69| 616.663979 616.663979| -1.098182 -1.098182| 0.966019 0.966019| 615.603114 615.603114| | 70| 636.026726 636.026726| -1.846034 -1.846034| 0.403843 0.403843| 635.281219 635.281219| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.386273 eV UG0W0 LUMO energy: 0.931807 eV UG0W0 HOMO-LUMO gap : 14.318080 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.053015 au RPA@UG0W0 correlation energy: -0.036614 au GM@UG0W0 total energy : -1.084774 au GM@UG0W0 correlation energy: -0.068373 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.224330 | 6.104328 | | 2 | 0.295990 | 8.054290 | | 3 | 0.455494 | 12.394627 | | 4 | 0.492584 | 13.403889 | | 5 | 0.546886 | 14.881535 | | 6 | 0.546886 | 14.881535 | | 7 | 0.552313 | 15.029193 | | 8 | 0.580471 | 15.795415 | | 9 | 0.619043 | 16.845016 | | 10 | 0.619043 | 16.845016 | | 11 | 0.696339 | 18.948344 | | 12 | 0.744403 | 20.256246 | | 13 | 0.795523 | 21.647293 | | 14 | 0.795523 | 21.647293 | | 15 | 0.821115 | 22.343677 | | 16 | 0.821115 | 22.343677 | | 17 | 1.082691 | 29.461513 | | 18 | 1.105573 | 30.084185 | | 19 | 1.284732 | 34.959333 | | 20 | 1.307070 | 35.567187 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -1.431930 2.050422 0.404603 3 0.000000 -0.000000 -0.302492 0.091502 0.027786 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 0.219780 0.048303 0.018692 9 -0.192443 -1.321686 -0.000000 1.783887 0.736202 10 1.321686 -0.192443 -0.000000 1.783887 0.736202 11 0.000000 -0.000000 0.623521 0.388778 0.180481 12 0.000000 0.000000 -0.000000 0.000000 0.000000 13 0.150013 0.164225 0.000000 0.049474 0.026238 14 0.164225 -0.150013 -0.000000 0.049474 0.026238 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 0.160527 0.025769 0.018993 19 0.000000 -0.000000 0.066928 0.004479 0.003836 20 0.000000 0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 6.104328 eV f = 0.0000 = 0.6552 ------------------------------------------------------------- 1A -> 2A = -0.685522 1A -> 4A = 0.169219 1B -> 2B = 0.685522 1B -> 4B = -0.169219 ------------------------------------------------------------- Excitation n. 2: 8.054290 eV f = 0.4046 = 0.0889 ------------------------------------------------------------- 1A -> 2A = 0.692833 1A -> 3A = -0.114085 1B -> 2B = 0.692833 1B -> 3B = 0.114085 ------------------------------------------------------------- Excitation n. 3: 12.394627 eV f = 0.0278 = 1.4654 ------------------------------------------------------------- 1A -> 2A = -0.126462 1A -> 3A = -0.685745 1B -> 2B = -0.126462 1B -> 3B = 0.685745 ------------------------------------------------------------- Excitation n. 4: 13.403889 eV f = 0.0000 = 0.9434 ------------------------------------------------------------- 1A -> 3A = 0.681748 1A -> 4A = -0.172082 1B -> 3B = 0.681748 1B -> 4B = 0.172082 ------------------------------------------------------------- Excitation n. 5: 14.881535 eV f = 0.0000 = 1.5044 ------------------------------------------------------------- 1A -> 5A = -0.693355 1A -> 6A = 0.117621 1B -> 5B = -0.572161 1B -> 6B = 0.408910 ------------------------------------------------------------- Excitation n. 6: 14.881535 eV f = 0.0000 = 1.5044 ------------------------------------------------------------- 1A -> 5A = 0.117621 1A -> 6A = 0.693355 1B -> 5B = 0.408910 1B -> 6B = 0.572161 ------------------------------------------------------------- Excitation n. 7: 15.029193 eV f = 0.0000 = 1.0297 ------------------------------------------------------------- 1A -> 2A = 0.159557 1A -> 3A = 0.184505 1A -> 4A = 0.661685 1B -> 2B = -0.159557 1B -> 3B = 0.184505 1B -> 4B = -0.661685 ------------------------------------------------------------- Excitation n. 8: 15.795415 eV f = 0.0187 = 0.4821 ------------------------------------------------------------- 1A -> 3A = -0.105051 1A -> 4A = 0.695254 1B -> 3B = 0.105051 1B -> 4B = 0.695254 ------------------------------------------------------------- Excitation n. 9: 16.845016 eV f = 0.7362 = 0.5241 ------------------------------------------------------------- 1A -> 5A = -0.597466 1A -> 6A = -0.363532 1B -> 5B = 0.696275 ------------------------------------------------------------- Excitation n. 10: 16.845016 eV f = 0.7362 = 0.5241 ------------------------------------------------------------- 1A -> 5A = -0.363532 1A -> 6A = 0.597466 1B -> 6B = -0.696275 ------------------------------------------------------------- Excitation n. 11: 18.948344 eV f = 0.1805 = 1.5096 ------------------------------------------------------------- 1A -> 7A = 0.698257 1B -> 7B = -0.698257 ------------------------------------------------------------- Excitation n. 12: 20.256246 eV f = 0.0000 = 0.4634 ------------------------------------------------------------- 1A -> 7A = -0.703180 1B -> 7B = -0.703180 ------------------------------------------------------------- Excitation n. 13: 21.647293 eV f = 0.0262 = 1.4748 ------------------------------------------------------------- 1A -> 8A = -0.696698 1B -> 8B = -0.680413 1B -> 9B = -0.158925 ------------------------------------------------------------- Excitation n. 14: 21.647293 eV f = 0.0262 = 1.4748 ------------------------------------------------------------- 1A -> 9A = 0.696698 1B -> 8B = -0.158925 1B -> 9B = 0.680413 ------------------------------------------------------------- Excitation n. 15: 22.343677 eV f = 0.0000 = 0.4962 ------------------------------------------------------------- 1A -> 8A = -0.515322 1A -> 9A = -0.479085 1B -> 8B = 0.436157 1B -> 9B = 0.552129 ------------------------------------------------------------- Excitation n. 16: 22.343677 eV f = 0.0000 = 0.4962 ------------------------------------------------------------- 1A -> 8A = 0.479085 1A -> 9A = -0.515322 1B -> 8B = -0.552129 1B -> 9B = 0.436157 ------------------------------------------------------------- Excitation n. 17: 29.461513 eV f = 0.0000 = 1.5276 ------------------------------------------------------------- 1A -> 10A = -0.700692 1B -> 10B = 0.700692 ------------------------------------------------------------- Excitation n. 18: 30.084185 eV f = 0.0190 = 0.4752 ------------------------------------------------------------- 1A -> 10A = -0.702310 1B -> 10B = -0.702310 ------------------------------------------------------------- Excitation n. 19: 34.959333 eV f = 0.0038 = 1.3070 ------------------------------------------------------------- 1A -> 11A = -0.703785 1B -> 11B = 0.703785 ------------------------------------------------------------- Excitation n. 20: 35.567187 eV f = 0.0000 = 0.9855 ------------------------------------------------------------- 1A -> 11A = 0.681762 1A -> 12A = -0.181140 1B -> 11B = 0.681762 1B -> 12B = -0.181140 Thomas-Reiche-Kuhn sum rule = 2.179272 ------------------------------------------------------------------------------- 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 = -1.0164011959 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.546 seconds Total CPU time for QuAcK = 21.174 seconds