210 significant shell pairs computed in 0.000101 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.101106 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 6.4250688266 ------------------ Nuclear repulsion energy = 0.1556403561 ------------------ 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 = 0.910 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7955156683 | -0.3940506449 | 1.000000 | | 2 | -0.8679591312 | -0.4117250352 | 0.086894 | | 3 | -0.9611642869 | -0.5249785129 | 0.070716 | | 4 | -0.9943439681 | -0.5887813569 | 0.026090 | | 5 | -0.9992123697 | -0.6110514996 | 0.008397 | | 6 | -0.9998339703 | -0.6193682041 | 0.003477 | | 7 | -0.9999171287 | -0.6226405293 | 0.001415 | | 8 | -0.9999289274 | -0.6239452627 | 0.000571 | | 9 | -0.9999306724 | -0.6244660403 | 0.000229 | | 10 | -0.9999309371 | -0.6246735682 | 0.000092 | | 11 | -0.9999309777 | -0.6247561136 | 0.000036 | | 12 | -0.9999309840 | -0.6247888954 | 0.000015 | | 13 | -0.9999309850 | -0.6248018986 | 0.000006 | | 14 | -0.9999309852 | -0.6248070518 | 0.000002 | | 15 | -0.9999309852 | -0.6248090927 | 0.000001 | | 16 | -0.9999309852 | -0.6248099005 | 0.000000 | | 17 | -0.9999309852 | -0.6248102202 | 0.000000 | | 18 | -0.9999309852 | -0.6248103467 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3112737458 au One-electron a energy: -0.6556368729 au One-electron b energy: -0.6556368729 au Kinetic energy: 0.9994629247 au Kinetic a energy: 0.4997314624 au Kinetic b energy: 0.4997314624 au Potential energy: -2.3107366705 au Potential a energy: -1.1553683352 au Potential b energy: -1.1553683352 au ------------------------------------------------- Two-electron energy: 0.1557024045 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.1557024045 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.7805127512 au Hartree aa energy: 0.3124051733 au Hartree ab energy: 0.1557024045 au Hartree bb energy: 0.3124051733 au Exchange energy: -0.6248103467 au Exchange a energy: -0.3124051733 au Exchange b energy: -0.3124051733 au ------------------------------------------------- Electronic energy: -1.1555713413 au Nuclear repulsion: 0.1556403561 au UHF energy: -0.9999309852 au ------------------------------------------------- UHF HOMO a energy: -13.603910 eV UHF LUMO a energy: 1.264739 eV UHF HOMOa-LUMOa gap: 14.868649 eV ------------------------------------------------- UHF HOMO b energy: -13.603910 eV UHF LUMO b energy: 1.264739 eV UHF HOMOb-LUMOb gap : 14.868649 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.234652 (exact) : 0.000000 : 0.998417 ------------------------------------------------- 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 -0.00601613 -0.72275098 0.10901019 0.05694828 -0.08653346 2 0.00029373 -0.01980142 0.00098563 -0.35219930 -0.10316195 3 0.00357964 0.77124848 -0.00838373 2.87623036 0.98955661 4 -0.00048762 -0.86771741 0.14738305 -1.78626652 -0.60754452 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00008859 0.00076305 -0.04152807 -0.02262582 0.49215907 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00004261 -0.00278781 0.14958918 0.08284004 -1.79338483 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 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0.00006372 0.00022633 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.07677318 3.19544276 3.35955556 59 0.00022633 -0.00006372 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.09461048 3.18630597 3.37455487 61 -1.36288209 -4.84049681 0.00000000 0.00000000 0.00000000 62 -2.16473598 0.60949940 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -2.00044499 -0.01676667 -0.03113245 64 -0.60949940 -2.16473598 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.60951163 -2.16477941 0.00000000 0.00000000 0.00000000 67 -4.84049681 1.36288209 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -2.00044499 -0.01676667 -0.03113245 69 -2.16477941 0.60951163 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -4.47645157 -0.03701668 -0.07102506 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49993447 2 0.04647831 3 0.24836172 4 0.35256571 5 0.45949927 6 0.47749782 7 0.47749782 8 0.54546261 9 0.54546261 10 0.60775256 11 1.12804891 12 1.22277465 13 1.78580133 14 1.82379234 15 1.82379234 16 1.89625722 17 1.89625722 18 1.97114173 19 2.06812299 20 2.06812299 21 2.06822551 22 2.06822551 23 2.08128764 24 2.11289656 25 2.11289656 26 2.11295091 27 2.11295091 28 2.12610650 29 3.05383555 30 3.13765857 31 4.39313906 32 4.42841425 33 4.42841425 34 4.48171021 35 4.48171021 36 4.57687121 37 6.05497402 38 6.05497402 39 6.05497517 40 6.05497517 41 6.05497627 42 6.05497627 43 6.05515594 44 6.08667054 45 6.08667054 46 6.08667074 47 6.08667074 48 6.08667098 49 6.08667098 50 6.08684523 51 8.12080122 52 8.12080122 53 8.12081125 54 8.12081125 55 8.12338900 56 8.16493450 57 8.16493450 58 8.16494307 59 8.16494307 60 8.16770010 61 9.63778669 62 9.68843442 63 9.69950428 64 9.69950428 65 9.70562397 66 9.74398509 67 9.74398509 68 9.78469055 69 22.26368680 70 22.61630682 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49993447 2 0.04647831 3 0.24836172 4 0.35256571 5 0.45949927 6 0.47749782 7 0.47749782 8 0.54546261 9 0.54546261 10 0.60775256 11 1.12804891 12 1.22277465 13 1.78580133 14 1.82379234 15 1.82379234 16 1.89625722 17 1.89625722 18 1.97114173 19 2.06812299 20 2.06812299 21 2.06822551 22 2.06822551 23 2.08128764 24 2.11289656 25 2.11289656 26 2.11295091 27 2.11295091 28 2.12610650 29 3.05383555 30 3.13765857 31 4.39313906 32 4.42841425 33 4.42841425 34 4.48171021 35 4.48171021 36 4.57687121 37 6.05497402 38 6.05497402 39 6.05497517 40 6.05497517 41 6.05497627 42 6.05497627 43 6.05515594 44 6.08667054 45 6.08667054 46 6.08667074 47 6.08667074 48 6.08667098 49 6.08667098 50 6.08684523 51 8.12080122 52 8.12080122 53 8.12081125 54 8.12081125 55 8.12338900 56 8.16493450 57 8.16493450 58 8.16494307 59 8.16494307 60 8.16770010 61 9.63778669 62 9.68843442 63 9.69950428 64 9.69950428 65 9.70562397 66 9.74398509 67 9.74398509 68 9.78469055 69 22.26368680 70 22.61630682 Total CPU time for UHF = 1.563 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.435 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 | 0.548266 | 14.919068 | | 2 | 0.548540 | 14.926545 | | 3 | 0.792588 | 21.567425 | | 4 | 0.792707 | 21.570653 | | 5 | 0.856665 | 23.311037 | | 6 | 0.857503 | 23.333847 | | 7 | 0.989696 | 26.930996 | | 8 | 0.999680 | 27.202689 | | 9 | 1.032327 | 28.091035 | | 10 | 1.032327 | 28.091035 | | 11 | 1.038340 | 28.254676 | | 12 | 1.038340 | 28.254676 | | 13 | 1.051019 | 28.599680 | | 14 | 1.051019 | 28.599680 | | 15 | 1.051243 | 28.605782 | | 16 | 1.051243 | 28.605782 | | 17 | 1.133303 | 30.838732 | | 18 | 1.134321 | 30.866444 | | 19 | 1.703874 | 46.364760 | | 20 | 1.704386 | 46.378702 | ------------------------------------------------------------- *** 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| -13.603910 -13.603910| 0.020298 0.020298| 0.963992 0.963992| -13.584343 -13.584343| | 2| 1.264739 1.264739| -0.752533 -0.752533| 0.982327 0.982327| 0.525506 0.525506| | 3| 6.758267 6.758267| -0.185769 -0.185769| 0.993270 0.993270| 6.573748 6.573748| | 4| 9.593802 9.593802| -0.946349 -0.946349| 0.970221 0.970221| 8.675634 8.675634| | 5| 12.503612 12.503612| -0.374689 -0.374689| 0.986613 0.986613| 12.133939 12.133939| | 6| 12.993378 12.993378| -0.292341 -0.292341| 0.990359 0.990359| 12.703856 12.703856| | 7| 12.993378 12.993378| -0.292341 -0.292341| 0.990359 0.990359| 12.703856 12.703856| | 8| 14.842794 14.842794| -0.571711 -0.571711| 0.978448 0.978448| 14.283404 14.283404| | 9| 14.842794 14.842794| -0.571711 -0.571711| 0.978448 0.978448| 14.283404 14.283404| | 10| 16.537789 16.537789| -0.535112 -0.535112| 0.867651 0.867651| 16.073499 16.073499| | 11| 30.695774 30.695774| -0.482024 -0.482024| 0.799785 0.799785| 30.310259 30.310259| | 12| 33.273393 33.273393| -0.504130 -0.504130| 0.527481 0.527481| 33.007474 33.007474| | 13| 48.594129 48.594129| -0.696582 -0.696582| 0.886634 0.886634| 47.976516 47.976516| | 14| 49.627917 49.627917| -0.846341 -0.846341| 0.947019 0.947019| 48.826416 48.826416| | 15| 49.627917 49.627917| -0.846341 -0.846341| 0.947019 0.947019| 48.826416 48.826416| | 16| 51.599787 51.599787| -1.045712 -1.045712| 0.931990 0.931990| 50.625194 50.625194| | 17| 51.599787 51.599787| -1.045712 -1.045712| 0.931990 0.931990| 50.625194 50.625194| | 18| 53.637499 53.637499| -1.110934 -1.110934| 0.828468 0.828468| 52.717126 52.717126| | 19| 56.276493 56.276493| -0.564171 -0.564171| 0.955236 0.955236| 55.737577 55.737577| | 20| 56.276493 56.276493| -0.564171 -0.564171| 0.955236 0.955236| 55.737577 55.737577| | 21| 56.279283 56.279283| -0.544441 -0.544441| 0.951524 0.951524| 55.761233 55.761233| | 22| 56.279283 56.279283| -0.544441 -0.544441| 0.951524 0.951524| 55.761233 55.761233| | 23| 56.634722 56.634722| -0.623476 -0.623476| 0.902435 0.902435| 56.072075 56.072075| | 24| 57.494844 57.494844| -0.664086 -0.664086| 0.950489 0.950489| 56.863638 56.863638| | 25| 57.494844 57.494844| -0.664086 -0.664086| 0.950489 0.950489| 56.863638 56.863638| | 26| 57.496323 57.496323| -0.646516 -0.646516| 0.946560 0.946560| 56.884356 56.884356| | 27| 57.496323 57.496323| -0.646516 -0.646516| 0.946560 0.946560| 56.884356 56.884356| | 28| 57.854305 57.854305| -0.710536 -0.710536| 0.734935 0.734935| 57.332107 57.332107| | 29| 83.099098 83.099098| 0.277828 0.277828| 0.647686 0.647686| 83.279043 83.279043| | 30| 85.380039 85.380039| 0.623395 0.623395| 0.491793 0.491793| 85.686620 85.686620| | 31| 119.543403 119.543403| -0.549278 -0.549278| 0.869160 0.869160| 119.065992 119.065992| | 32| 120.503290 120.503290| -0.739775 -0.739775| 0.712168 0.712168| 119.976446 119.976446| | 33| 120.503290 120.503290| -0.739775 -0.739775| 0.712168 0.712168| 119.976446 119.976446| | 34| 121.953547 121.953547| -0.772564 -0.772564| 0.859175 0.859175| 121.289780 121.289780| | 35| 121.953547 121.953547| -0.772564 -0.772564| 0.859175 0.859175| 121.289780 121.289780| | 36| 124.543009 124.543009| -0.848117 -0.848117| 0.899567 0.899567| 123.780071 123.780071| | 37| 164.764235 164.764235| -0.771729 -0.771729| 0.959437 0.959437| 164.023810 164.023810| | 38| 164.764235 164.764235| -0.771729 -0.771729| 0.959437 0.959437| 164.023810 164.023810| | 39| 164.764267 164.764267| -0.770826 -0.770826| 0.959408 0.959408| 164.024730 164.024730| | 40| 164.764267 164.764267| -0.770826 -0.770826| 0.959408 0.959408| 164.024730 164.024730| | 41| 164.764297 164.764297| -0.769752 -0.769752| 0.959347 0.959347| 164.025837 164.025837| | 42| 164.764297 164.764297| -0.769752 -0.769752| 0.959347 0.959347| 164.025837 164.025837| | 43| 164.769186 164.769186| -0.769400 -0.769400| 0.959139 0.959139| 164.031225 164.031225| | 44| 165.626742 165.626742| -0.808298 -0.808298| 0.956743 0.956743| 164.853408 164.853408| | 45| 165.626742 165.626742| -0.808298 -0.808298| 0.956743 0.956743| 164.853408 164.853408| | 46| 165.626747 165.626747| -0.810099 -0.810099| 0.957324 0.957324| 164.851220 164.851220| | 47| 165.626747 165.626747| -0.810099 -0.810099| 0.957324 0.957324| 164.851220 164.851220| | 48| 165.626754 165.626754| -0.809189 -0.809189| 0.957291 0.957291| 164.852124 164.852124| | 49| 165.626754 165.626754| -0.809189 -0.809189| 0.957291 0.957291| 164.852124 164.852124| | 50| 165.631495 165.631495| -0.808307 -0.808307| 0.955050 0.955050| 164.859521 164.859521| | 51| 220.978257 220.978257| -2.240993 -2.240993| 0.866135 0.866135| 219.037254 219.037254| | 52| 220.978257 220.978257| -2.240993 -2.240993| 0.866135 0.866135| 219.037254 219.037254| | 53| 220.978530 220.978530| -2.228556 -2.228556| 0.864694 0.864694| 219.051510 219.051510| | 54| 220.978530 220.978530| -2.228556 -2.228556| 0.864694 0.864694| 219.051510 219.051510| | 55| 221.048674 221.048674| -2.232702 -2.232702| 0.862833 0.862833| 219.122225 219.122225| | 56| 222.179185 222.179185| -2.335830 -2.335830| 0.859373 0.859373| 220.171836 220.171836| | 57| 222.179185 222.179185| -2.335830 -2.335830| 0.859373 0.859373| 220.171836 220.171836| | 58| 222.179418 222.179418| -2.323633 -2.323633| 0.858060 0.858060| 220.185602 220.185602| | 59| 222.179418 222.179418| -2.323633 -2.323633| 0.858060 0.858060| 220.185602 220.185602| | 60| 222.254440 222.254440| -2.329705 -2.329705| 0.852545 0.852545| 220.268261 220.268261| | 61| 262.257534 262.257534| -2.787534 -2.787534| 0.864362 0.864362| 259.848095 259.848095| | 62| 263.635729 263.635729| -1.769474 -1.769474| 0.899314 0.899314| 262.044416 262.044416| | 63| 263.936955 263.936955| -1.712424 -1.712424| 0.928512 0.928512| 262.346949 262.346949| | 64| 263.936955 263.936955| -1.712424 -1.712424| 0.928512 0.928512| 262.346949 262.346949| | 65| 264.103480 264.103480| -2.794707 -2.794707| 0.837528 0.837528| 261.762835 261.762835| | 66| 265.147340 265.147340| -1.783530 -1.783530| 0.925154 0.925154| 263.497301 263.497301| | 67| 265.147340 265.147340| -1.783530 -1.783530| 0.925154 0.925154| 263.497301 263.497301| | 68| 266.254992 266.254992| -1.853205 -1.853205| 0.912919 0.912919| 264.563166 264.563166| | 69| 605.825776 605.825776| -0.854929 -0.854929| 0.972109 0.972109| 604.994691 604.994691| | 70| 615.421055 615.421055| -1.314807 -1.314807| 0.927269 0.927269| 614.201874 614.201874| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.584343 eV UG0W0 LUMO energy: 0.525506 eV UG0W0 HOMO-LUMO gap : 14.109849 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028273 au RPA@UG0W0 correlation energy: -0.028342 au GM@UG0W0 total energy : -1.054126 au GM@UG0W0 correlation energy: -0.054195 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.358103 | 9.744473 | | 2 | 0.358327 | 9.750581 | | 3 | 0.483248 | 13.149844 | | 4 | 0.484460 | 13.182824 | | 5 | 0.578011 | 15.728486 | | 6 | 0.589184 | 16.032520 | | 7 | 0.605083 | 16.465153 | | 8 | 0.605083 | 16.465153 | | 9 | 0.611910 | 16.650931 | | 10 | 0.611910 | 16.650931 | | 11 | 0.705052 | 19.185454 | | 12 | 0.706890 | 19.235460 | | 13 | 0.871861 | 23.724559 | | 14 | 0.871861 | 23.724559 | | 15 | 0.871956 | 23.727140 | | 16 | 0.871956 | 23.727140 | | 17 | 0.891982 | 24.272058 | | 18 | 0.893355 | 24.309440 | | 19 | 1.245867 | 33.901767 | | 20 | 1.245905 | 33.902802 | ------------------------------------------------------------- --------------------------------------------------------------- Transition dipole moment (au) --------------------------------------------------------------- # X Y Z dip. str. osc. str. --------------------------------------------------------------- 1 -0.000000 -0.000000 0.000000 0.000000 0.000000 2 -0.000000 -0.000000 -0.447839 0.200560 0.047911 3 -0.000000 -0.000000 0.235569 0.055493 0.017878 4 -0.000000 0.000000 0.000000 0.000000 0.000000 5 -0.000000 -0.000000 1.185307 1.404952 0.541385 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 -0.000000 0.000000 0.000000 9 0.540473 1.221405 0.000000 1.783942 0.727742 10 1.221405 -0.540473 -0.000000 1.783942 0.727742 11 0.000000 -0.000000 0.405621 0.164528 0.077334 12 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 -0.000603 0.015119 0.000000 0.000229 0.000133 14 -0.015119 -0.000603 0.000000 0.000229 0.000133 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 0.133776 0.017896 0.010658 19 -0.000000 -0.000000 0.005704 0.000033 0.000027 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.744473 eV f = 0.0000 = 0.2528 ------------------------------------------------------------- 1A -> 2A = 0.698065 1B -> 2B = -0.698065 ------------------------------------------------------------- Excitation n. 2: 9.750581 eV f = 0.0479 = 0.2675 ------------------------------------------------------------- 1A -> 2A = 0.698572 1B -> 2B = 0.698572 ------------------------------------------------------------- Excitation n. 3: 13.149844 eV f = 0.0179 = 0.9666 ------------------------------------------------------------- 1A -> 3A = 0.696949 1B -> 3B = -0.696949 ------------------------------------------------------------- Excitation n. 4: 13.182824 eV f = 0.0000 = 0.9676 ------------------------------------------------------------- 1A -> 3A = 0.696231 1B -> 3B = 0.696231 ------------------------------------------------------------- Excitation n. 5: 15.728486 eV f = 0.5414 = 0.9054 ------------------------------------------------------------- 1A -> 4A = -0.473695 1A -> 5A = 0.476689 1A -> 10A = 0.197180 1B -> 4B = 0.473695 1B -> 5B = 0.476689 1B -> 10B = -0.197180 ------------------------------------------------------------- Excitation n. 6: 16.032520 eV f = 0.0000 = 0.8886 ------------------------------------------------------------- 1A -> 4A = 0.492892 1A -> 5A = -0.461077 1A -> 10A = -0.195355 1B -> 4B = 0.492892 1B -> 5B = 0.461077 1B -> 10B = -0.195355 ------------------------------------------------------------- Excitation n. 7: 16.465153 eV f = 0.0000 = 1.0022 ------------------------------------------------------------- 1A -> 6A = 0.389482 1A -> 7A = -0.586537 1B -> 6B = 0.554449 1B -> 7B = 0.433945 ------------------------------------------------------------- Excitation n. 8: 16.465153 eV f = 0.0000 = 1.0022 ------------------------------------------------------------- 1A -> 6A = 0.586537 1A -> 7A = 0.389482 1B -> 6B = 0.433945 1B -> 7B = -0.554449 ------------------------------------------------------------- Excitation n. 9: 16.650931 eV f = 0.7277 = 0.9986 ------------------------------------------------------------- 1A -> 6A = 0.596214 1A -> 7A = -0.373399 1B -> 6B = -0.683496 1B -> 7B = -0.166526 ------------------------------------------------------------- Excitation n. 10: 16.650931 eV f = 0.7277 = 0.9986 ------------------------------------------------------------- 1A -> 6A = 0.373399 1A -> 7A = 0.596214 1B -> 6B = -0.166526 1B -> 7B = 0.683496 ------------------------------------------------------------- Excitation n. 11: 19.185454 eV f = 0.0773 = 0.8964 ------------------------------------------------------------- 1A -> 4A = 0.521188 1A -> 5A = 0.459498 1A -> 10A = 0.124150 1B -> 4B = -0.521188 1B -> 5B = 0.459498 1B -> 10B = -0.124150 ------------------------------------------------------------- Excitation n. 12: 19.235460 eV f = 0.0000 = 0.8941 ------------------------------------------------------------- 1A -> 4A = -0.503394 1A -> 5A = -0.476475 1A -> 10A = -0.133744 1B -> 4B = -0.503394 1B -> 5B = 0.476475 1B -> 10B = -0.133744 ------------------------------------------------------------- Excitation n. 13: 23.724559 eV f = 0.0001 = 1.0014 ------------------------------------------------------------- 1A -> 9A = -0.698856 1B -> 8B = 0.695877 1B -> 9B = -0.106222 ------------------------------------------------------------- Excitation n. 14: 23.724559 eV f = 0.0001 = 1.0014 ------------------------------------------------------------- 1A -> 8A = 0.698856 1B -> 8B = 0.106222 1B -> 9B = 0.695877 ------------------------------------------------------------- Excitation n. 15: 23.727140 eV f = 0.0000 = 0.9979 ------------------------------------------------------------- 1A -> 8A = 0.167393 1A -> 9A = -0.684359 1B -> 8B = -0.704177 ------------------------------------------------------------- Excitation n. 16: 23.727140 eV f = 0.0000 = 0.9979 ------------------------------------------------------------- 1A -> 8A = 0.684359 1A -> 9A = 0.167393 1B -> 9B = -0.704177 ------------------------------------------------------------- Excitation n. 17: 24.272058 eV f = 0.0000 = 1.0126 ------------------------------------------------------------- 1A -> 5A = 0.230563 1A -> 10A = -0.664972 1B -> 5B = -0.230563 1B -> 10B = -0.664972 ------------------------------------------------------------- Excitation n. 18: 24.309440 eV f = 0.0107 = 0.9772 ------------------------------------------------------------- 1A -> 5A = -0.226501 1A -> 10A = 0.666347 1B -> 5B = -0.226501 1B -> 10B = -0.666347 ------------------------------------------------------------- Excitation n. 19: 33.901767 eV f = 0.0000 = 1.0011 ------------------------------------------------------------- 1A -> 11A = -0.704816 1B -> 11B = 0.704816 ------------------------------------------------------------- Excitation n. 20: 33.902802 eV f = 0.0000 = 0.9993 ------------------------------------------------------------- 1A -> 11A = 0.704740 1B -> 11B = 0.704740 Thomas-Reiche-Kuhn sum rule = 2.150943 ------------------------------------------------------------------------------- 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 = -0.9999309852 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.531 seconds Total CPU time for QuAcK = 18.441 seconds