204 significant shell pairs computed in 0.000098 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.488872 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 7.5589045018 ------------------ Nuclear repulsion energy = 0.1322943027 ------------------ 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 = 0.716 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7730862846 | -0.3846773958 | 1.000000 | | 2 | -0.8717676477 | -0.4253367052 | 0.101307 | | 3 | -0.9768114292 | -0.5529043843 | 0.057426 | | 4 | -0.9974760107 | -0.6003034374 | 0.015740 | | 5 | -0.9996190366 | -0.6155655831 | 0.006162 | | 6 | -0.9998608798 | -0.6212841651 | 0.002468 | | 7 | -0.9998925093 | -0.6235203413 | 0.000982 | | 8 | -0.9998970404 | -0.6244013900 | 0.000389 | | 9 | -0.9998977183 | -0.6247486974 | 0.000154 | | 10 | -0.9998978216 | -0.6248855139 | 0.000061 | | 11 | -0.9998978375 | -0.6249393723 | 0.000024 | | 12 | -0.9998978399 | -0.6249605620 | 0.000009 | | 13 | -0.9998978403 | -0.6249688953 | 0.000004 | | 14 | -0.9998978404 | -0.6249721716 | 0.000001 | | 15 | -0.9998978404 | -0.6249734594 | 0.000001 | | 16 | -0.9998978404 | -0.6249739656 | 0.000000 | | 17 | -0.9998978404 | -0.6249741645 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.2645039689 au One-electron a energy: -0.6322519845 au One-electron b energy: -0.6322519845 au Kinetic energy: 0.9998073271 au Kinetic a energy: 0.4999036635 au Kinetic b energy: 0.4999036635 au Potential energy: -2.2643112960 au Potential a energy: -1.1321556480 au Potential b energy: -1.1321556480 au ------------------------------------------------- Two-electron energy: 0.1323118259 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.1323118259 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7572859904 au Hartree aa energy: 0.3124870823 au Hartree ab energy: 0.1323118259 au Hartree bb energy: 0.3124870823 au Exchange energy: -0.6249741645 au Exchange a energy: -0.3124870823 au Exchange b energy: -0.3124870823 au ------------------------------------------------- Electronic energy: -1.1321921430 au Nuclear repulsion: 0.1322943027 au UHF energy: -0.9998978404 au ------------------------------------------------- UHF HOMO a energy: -13.604065 eV UHF LUMO a energy: 1.236143 eV UHF HOMOa-LUMOa gap: 14.840208 eV ------------------------------------------------- UHF HOMO b energy: -13.604065 eV UHF LUMO b energy: 1.236143 eV UHF HOMOb-LUMOb gap : 14.840208 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.235837 (exact) : 0.000000 : 0.999742 ------------------------------------------------- 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 0.00248860 -0.72439438 -0.10774851 -0.01619320 0.00000000 2 -0.00016614 -0.02162371 0.03838855 0.35175626 0.00000000 3 -0.00206958 0.78969182 -0.25877982 -2.93036567 0.00000000 4 0.00078157 -0.87515268 0.08329595 1.77614468 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.01501453 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00787359 7 -0.00013814 -0.00143194 0.07953916 -0.02046895 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.05466647 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02866700 10 0.00057871 0.00520092 -0.28945763 0.07457574 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.02591318 12 0.00000000 0.00000000 0.00000000 0.00000000 0.01358883 13 0.00002091 -0.00227628 0.13209349 -0.03906832 0.00000000 14 0.00002987 -0.00903300 0.00253455 0.02523483 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002896 17 0.00002987 -0.00903300 0.00253455 0.02523483 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001519 19 0.00005551 -0.00900819 0.00152282 0.02548395 0.00000000 20 0.00026035 -0.08027837 0.02784757 0.32136658 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00011659 23 0.00026035 -0.08027837 0.02784757 0.32136658 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00006114 25 0.00020153 -0.08039648 0.03261982 0.32012900 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.02208407 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00517911 28 -0.00009807 -0.00094189 0.05226113 -0.01331329 0.00000000 29 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000207 0.00000131 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 -0.16928197 2.90931337 -3.60018426 59 0.00000131 -0.00000207 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 -0.17358478 2.89657766 -3.61259190 61 -4.27833794 -2.71191995 0.00000000 0.00000000 0.00000000 62 -1.21280747 1.91333089 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 2.11165444 0.05970874 0.06772465 64 -1.91333089 -1.21280747 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -1.91333119 -1.21280766 0.00000000 0.00000000 0.00000000 67 -2.71191995 4.27833794 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 2.11165444 0.05970874 0.06772465 69 -1.21280766 1.91333119 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 4.72254247 0.13570737 0.15355414 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49994016 2 0.04542742 3 0.24088128 4 0.35226773 5 0.47833829 6 0.47833829 7 0.48611195 8 0.54470363 9 0.54470363 10 0.55595882 11 1.12551660 12 1.21968554 13 1.82494166 14 1.82549810 15 1.82549810 16 1.89448050 17 1.89448050 18 1.91140935 19 2.06815004 20 2.06815004 21 2.06815122 22 2.06815122 23 2.06938089 24 2.11293824 25 2.11293824 26 2.11293836 27 2.11293836 28 2.11400525 29 3.05684149 30 3.13240282 31 4.42595593 32 4.43071871 33 4.43071871 34 4.47906752 35 4.47906752 36 4.49920811 37 6.05502217 38 6.05502217 39 6.05502298 40 6.05502298 41 6.05502340 42 6.05502340 43 6.05506177 44 6.08672844 45 6.08672844 46 6.08672926 47 6.08672926 48 6.08672960 49 6.08672960 50 6.08676712 51 8.12086598 52 8.12086598 53 8.12086670 54 8.12086670 55 8.12140555 56 8.16501306 57 8.16501306 58 8.16501361 59 8.16501361 60 8.16553911 61 9.63692605 62 9.68467453 63 9.70016617 64 9.70016617 65 9.71516947 66 9.74325515 67 9.74325515 68 9.75456876 69 22.39147767 70 22.44985247 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49994016 2 0.04542742 3 0.24088128 4 0.35226773 5 0.47833829 6 0.47833829 7 0.48611195 8 0.54470363 9 0.54470363 10 0.55595882 11 1.12551660 12 1.21968554 13 1.82494166 14 1.82549810 15 1.82549810 16 1.89448050 17 1.89448050 18 1.91140935 19 2.06815004 20 2.06815004 21 2.06815122 22 2.06815122 23 2.06938089 24 2.11293824 25 2.11293824 26 2.11293836 27 2.11293836 28 2.11400525 29 3.05684149 30 3.13240282 31 4.42595593 32 4.43071871 33 4.43071871 34 4.47906752 35 4.47906752 36 4.49920811 37 6.05502217 38 6.05502217 39 6.05502298 40 6.05502298 41 6.05502340 42 6.05502340 43 6.05506177 44 6.08672844 45 6.08672844 46 6.08672926 47 6.08672926 48 6.08672960 49 6.08672960 50 6.08676712 51 8.12086598 52 8.12086598 53 8.12086670 54 8.12086670 55 8.12140555 56 8.16501306 57 8.16501306 58 8.16501361 59 8.16501361 60 8.16553911 61 9.63692605 62 9.68467453 63 9.70016617 64 9.70016617 65 9.71516947 66 9.74325515 67 9.74325515 68 9.75456876 69 22.39147767 70 22.44985247 Total CPU time for UHF = 1.485 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.841 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 | 0.546157 | 14.861700 | | 2 | 0.546172 | 14.862087 | | 3 | 0.783614 | 21.323226 | | 4 | 0.783752 | 21.326972 | | 5 | 0.856831 | 23.315549 | | 6 | 0.857281 | 23.327805 | | 7 | 1.031355 | 28.064599 | | 8 | 1.036692 | 28.209836 | | 9 | 1.039476 | 28.285583 | | 10 | 1.039476 | 28.285583 | | 11 | 1.043318 | 28.390135 | | 12 | 1.043318 | 28.390135 | | 13 | 1.045116 | 28.439044 | | 14 | 1.045116 | 28.439044 | | 15 | 1.045134 | 28.439539 | | 16 | 1.045134 | 28.439539 | | 17 | 1.069242 | 29.095546 | | 18 | 1.070888 | 29.140338 | | 19 | 1.702044 | 46.314966 | | 20 | 1.702104 | 46.316604 | ------------------------------------------------------------- *** 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| -13.604065 -13.604065| 0.010936 0.010936| 0.964525 0.964525| -13.593516 -13.593516| | 2| 1.236143 1.236143| -0.731413 -0.731413| 0.983081 0.983081| 0.517105 0.517105| | 3| 6.554713 6.554713| -0.195313 -0.195313| 0.993187 0.993187| 6.360731 6.360731| | 4| 9.585693 9.585693| -0.910837 -0.910837| 0.971662 0.971662| 8.700667 8.700667| | 5| 13.016248 13.016248| -0.282064 -0.282064| 0.990840 0.990840| 12.736768 12.736768| | 6| 13.016248 13.016248| -0.282064 -0.282064| 0.990840 0.990840| 12.736768 12.736768| | 7| 13.227780 13.227780| -0.348401 -0.348401| 0.988069 0.988069| 12.883536 12.883536| | 8| 14.822141 14.822141| -0.564543 -0.564543| 0.978801 0.978801| 14.269565 14.269565| | 9| 14.822141 14.822141| -0.564543 -0.564543| 0.978801 0.978801| 14.269565 14.269565| | 10| 15.128410 15.128410| -0.574904 -0.574904| 0.970233 0.970233| 14.570620 14.570620| | 11| 30.626867 30.626867| -0.559018 -0.559018| 0.629839 0.629839| 30.274775 30.274775| | 12| 33.189334 33.189334| -0.251551 -0.251551| 0.369270 0.369270| 33.096444 33.096444| | 13| 49.659192 49.659192| -0.848139 -0.848139| 0.941558 0.941558| 48.860620 48.860620| | 14| 49.674333 49.674333| -0.846054 -0.846054| 0.948166 0.948166| 48.872134 48.872134| | 15| 49.674333 49.674333| -0.846054 -0.846054| 0.948166 0.948166| 48.872134 48.872134| | 16| 51.551440 51.551440| -1.041709 -1.041709| 0.932810 0.932810| 50.579724 50.579724| | 17| 51.551440 51.551440| -1.041709 -1.041709| 0.932810 0.932810| 50.579724 50.579724| | 18| 52.012098 52.012098| -0.948700 -0.948700| 0.588542 0.588542| 51.453748 51.453748| | 19| 56.277229 56.277229| -0.555219 -0.555219| 0.955768 0.955768| 55.746569 55.746569| | 20| 56.277229 56.277229| -0.555219 -0.555219| 0.955768 0.955768| 55.746569 55.746569| | 21| 56.277261 56.277261| -0.555992 -0.555992| 0.953838 0.953838| 55.746935 55.746935| | 22| 56.277261 56.277261| -0.555992 -0.555992| 0.953838 0.953838| 55.746935 55.746935| | 23| 56.310722 56.310722| -0.554443 -0.554443| 0.919554 0.919554| 55.800882 55.800882| | 24| 57.495978 57.495978| -0.655097 -0.655097| 0.951009 0.951009| 56.872975 56.872975| | 25| 57.495978 57.495978| -0.655097 -0.655097| 0.951009 0.951009| 56.872975 56.872975| | 26| 57.495981 57.495981| -0.665879 -0.665879| 0.942278 0.942278| 56.868538 56.868538| | 27| 57.495981 57.495981| -0.665879 -0.665879| 0.942278 0.942278| 56.868538 56.868538| | 28| 57.525013 57.525013| -0.667332 -0.667332| 0.940288 0.940288| 56.897529 56.897529| | 29| 83.180894 83.180894| 0.436553 0.436553| 0.735580 0.735580| 83.502013 83.502013| | 30| 85.237022 85.237022| 0.265948 0.265948| 0.720427 0.720427| 85.428619 85.428619| | 31| 120.436395 120.436395| -0.721389 -0.721389| 0.761982 0.761982| 119.886710 119.886710| | 32| 120.565997 120.565997| -0.796569 -0.796569| 0.604245 0.604245| 120.084674 120.084674| | 33| 120.565997 120.565997| -0.796569 -0.796569| 0.604245 0.604245| 120.084674 120.084674| | 34| 121.881635 121.881635| -0.766205 -0.766205| 0.857564 0.857564| 121.224566 121.224566| | 35| 121.881635 121.881635| -0.766205 -0.766205| 0.857564 0.857564| 121.224566 121.224566| | 36| 122.429689 122.429689| -0.818618 -0.818618| 0.686699 0.686699| 121.867544 121.867544| | 37| 164.765546 164.765546| -0.761077 -0.761077| 0.959998 0.959998| 164.034913 164.034913| | 38| 164.765546 164.765546| -0.761077 -0.761077| 0.959998 0.959998| 164.034913 164.034913| | 39| 164.765568 164.765568| -0.760731 -0.760731| 0.959983 0.959983| 164.035278 164.035278| | 40| 164.765568 164.765568| -0.760731 -0.760731| 0.959983 0.959983| 164.035278 164.035278| | 41| 164.765579 164.765579| -0.760327 -0.760327| 0.959956 0.959956| 164.035699 164.035699| | 42| 164.765579 164.765579| -0.760327 -0.760327| 0.959956 0.959956| 164.035699 164.035699| | 43| 164.766623 164.766623| -0.760167 -0.760167| 0.959943 0.959943| 164.036907 164.036907| | 44| 165.628317 165.628317| -0.799468 -0.799468| 0.957881 0.957881| 164.862522 164.862522| | 45| 165.628317 165.628317| -0.799468 -0.799468| 0.957881 0.957881| 164.862522 164.862522| | 46| 165.628339 165.628339| -0.799121 -0.799121| 0.957865 0.957865| 164.862889 164.862889| | 47| 165.628339 165.628339| -0.799121 -0.799121| 0.957865 0.957865| 164.862889 164.862889| | 48| 165.628349 165.628349| -0.798874 -0.798874| 0.957505 0.957505| 164.863422 164.863422| | 49| 165.628349 165.628349| -0.798874 -0.798874| 0.957505 0.957505| 164.863422 164.863422| | 50| 165.629370 165.629370| -0.798259 -0.798259| 0.956505 0.956505| 164.865831 164.865831| | 51| 220.980019 220.980019| -2.226874 -2.226874| 0.868039 0.868039| 219.047004 219.047004| | 52| 220.980019 220.980019| -2.226874 -2.226874| 0.868039 0.868039| 219.047004 219.047004| | 53| 220.980039 220.980039| -2.212339 -2.212339| 0.849486 0.849486| 219.100687 219.100687| | 54| 220.980039 220.980039| -2.212339 -2.212339| 0.849486 0.849486| 219.100687 219.100687| | 55| 220.994701 220.994701| -2.221837 -2.221837| 0.856803 0.856803| 219.091025 219.091025| | 56| 222.181322 222.181322| -2.320821 -2.320821| 0.861609 0.861609| 220.181681 220.181681| | 57| 222.181322 222.181322| -2.320821 -2.320821| 0.861609 0.861609| 220.181681 220.181681| | 58| 222.181337 222.181337| -2.312538 -2.312538| 0.860422 0.860422| 220.191579 220.191579| | 59| 222.181337 222.181337| -2.312538 -2.312538| 0.860422 0.860422| 220.191579 220.191579| | 60| 222.195637 222.195637| -2.309145 -2.309145| 0.857572 0.857572| 220.215378 220.215378| | 61| 262.234115 262.234115| -2.742120 -2.742120| 0.891668 0.891668| 259.789055 259.789055| | 62| 263.533417 263.533417| -2.245071 -2.245071| 0.909082 0.909082| 261.492463 261.492463| | 63| 263.954966 263.954966| -1.703436 -1.703436| 0.928966 0.928966| 262.372532 262.372532| | 64| 263.954966 263.954966| -1.703436 -1.703436| 0.928966 0.928966| 262.372532 262.372532| | 65| 264.363227 264.363227| -2.336195 -2.336195| 0.906354 0.906354| 262.245808 262.245808| | 66| 265.127477 265.127477| -1.771450 -1.771450| 0.925997 0.925997| 263.487119 263.487119| | 67| 265.127477 265.127477| -1.771450 -1.771450| 0.925997 0.925997| 263.487119 263.487119| | 68| 265.435336 265.435336| -1.854808 -1.854808| 0.922441 0.922441| 263.724386 263.724386| | 69| 609.303142 609.303142| -0.953395 -0.953395| 0.966200 0.966200| 608.381972 608.381972| | 70| 610.891602 610.891602| -1.012872 -1.012872| 0.961836 0.961836| 609.917384 609.917384| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.593516 eV UG0W0 LUMO energy: 0.517105 eV UG0W0 HOMO-LUMO gap : 14.110622 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028186 au RPA@UG0W0 correlation energy: -0.028288 au GM@UG0W0 total energy : -1.054023 au GM@UG0W0 correlation energy: -0.054125 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.381412 | 10.378737 | | 2 | 0.381461 | 10.380091 | | 3 | 0.477729 | 12.999677 | | 4 | 0.478099 | 13.009723 | | 5 | 0.588963 | 16.026501 | | 6 | 0.596479 | 16.231034 | | 7 | 0.606704 | 16.509256 | | 8 | 0.606704 | 16.509256 | | 9 | 0.610837 | 16.621723 | | 10 | 0.610837 | 16.621723 | | 11 | 0.713879 | 19.425626 | | 12 | 0.714320 | 19.437632 | | 13 | 0.890167 | 24.222684 | | 14 | 0.890277 | 24.225676 | | 15 | 0.894161 | 24.331347 | | 16 | 0.894161 | 24.331347 | | 17 | 0.894164 | 24.331447 | | 18 | 0.894164 | 24.331447 | | 19 | 1.245544 | 33.892985 | | 20 | 1.245546 | 33.893037 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.268648 0.072172 0.018354 3 -0.000000 -0.000000 0.101814 0.010366 0.003301 4 0.000000 0.000000 -0.000000 0.000000 0.000000 5 -0.000000 0.000000 1.264129 1.598023 0.627451 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 1.245316 -0.481524 0.000000 1.782677 0.725950 10 -0.481524 -1.245316 0.000000 1.782677 0.725950 11 0.000000 0.000000 -0.360069 0.129650 0.061703 12 0.000000 0.000000 -0.000000 0.000000 0.000000 13 0.000000 -0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.015922 0.000254 0.000150 15 -0.010966 -0.005494 0.000000 0.000150 0.000090 16 -0.005494 0.010966 -0.000000 0.000150 0.000090 17 -0.000000 -0.000000 0.000000 0.000000 0.000000 18 -0.000000 0.000000 -0.000000 0.000000 0.000000 19 0.000000 0.000000 -0.009417 0.000089 0.000074 20 -0.000000 -0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 10.378737 eV f = 0.0000 = 0.2716 ------------------------------------------------------------- 1A -> 2A = 0.696955 1A -> 3A = -0.113018 1B -> 2B = 0.696955 1B -> 3B = 0.113018 ------------------------------------------------------------- Excitation n. 2: 10.380091 eV f = 0.0184 = 0.2781 ------------------------------------------------------------- 1A -> 2A = 0.697454 1A -> 3A = -0.107798 1B -> 2B = -0.697454 1B -> 3B = -0.107798 ------------------------------------------------------------- Excitation n. 3: 12.999677 eV f = 0.0033 = 0.9454 ------------------------------------------------------------- 1A -> 2A = 0.105463 1A -> 3A = 0.692994 1B -> 2B = -0.105463 1B -> 3B = 0.692994 ------------------------------------------------------------- Excitation n. 4: 13.009723 eV f = 0.0000 = 0.9448 ------------------------------------------------------------- 1A -> 2A = -0.111387 1A -> 3A = -0.692227 1B -> 2B = -0.111387 1B -> 3B = 0.692227 ------------------------------------------------------------- Excitation n. 5: 16.026501 eV f = 0.6275 = 0.9429 ------------------------------------------------------------- 1A -> 4A = -0.409239 1A -> 7A = 0.558958 1A -> 10A = -0.123840 1B -> 4B = -0.409239 1B -> 7B = -0.558958 1B -> 10B = 0.123840 ------------------------------------------------------------- Excitation n. 6: 16.231034 eV f = 0.0000 = 0.9430 ------------------------------------------------------------- 1A -> 4A = 0.418758 1A -> 7A = -0.552219 1A -> 10A = 0.125124 1B -> 4B = -0.418758 1B -> 7B = -0.552219 1B -> 10B = 0.125124 ------------------------------------------------------------- Excitation n. 7: 16.509256 eV f = 0.0000 = 1.0001 ------------------------------------------------------------- 1A -> 5A = -0.590545 1A -> 6A = -0.387901 1B -> 5B = 0.551958 1B -> 6B = 0.441081 ------------------------------------------------------------- Excitation n. 8: 16.509256 eV f = 0.0000 = 1.0001 ------------------------------------------------------------- 1A -> 5A = -0.387901 1A -> 6A = 0.590545 1B -> 5B = 0.441081 1B -> 6B = -0.551958 ------------------------------------------------------------- Excitation n. 9: 16.621723 eV f = 0.7260 = 0.9999 ------------------------------------------------------------- 1A -> 5A = 0.465262 1A -> 6A = 0.531696 1B -> 5B = 0.413860 1B -> 6B = 0.572617 ------------------------------------------------------------- Excitation n. 10: 16.621723 eV f = 0.7260 = 0.9999 ------------------------------------------------------------- 1A -> 5A = -0.531696 1A -> 6A = 0.465262 1B -> 5B = -0.572617 1B -> 6B = 0.413860 ------------------------------------------------------------- Excitation n. 11: 19.425626 eV f = 0.0617 = 0.8501 ------------------------------------------------------------- 1A -> 4A = -0.572115 1A -> 7A = -0.401722 1B -> 4B = -0.572115 1B -> 7B = 0.401722 ------------------------------------------------------------- Excitation n. 12: 19.437632 eV f = 0.0000 = 0.8545 ------------------------------------------------------------- 1A -> 4A = -0.565196 1A -> 7A = -0.410372 1B -> 4B = 0.565196 1B -> 7B = -0.410372 ------------------------------------------------------------- Excitation n. 13: 24.222684 eV f = 0.0000 = 0.9997 ------------------------------------------------------------- 1A -> 7A = -0.155005 1A -> 10A = -0.687624 1B -> 7B = -0.155005 1B -> 10B = -0.687624 ------------------------------------------------------------- Excitation n. 14: 24.225676 eV f = 0.0002 = 0.9968 ------------------------------------------------------------- 1A -> 7A = 0.151263 1A -> 10A = 0.688417 1B -> 7B = -0.151263 1B -> 10B = -0.688417 ------------------------------------------------------------- Excitation n. 15: 24.331347 eV f = 0.0001 = 1.0001 ------------------------------------------------------------- 1A -> 8A = 0.319974 1A -> 9A = -0.630446 1B -> 8B = -0.465087 1B -> 9B = 0.532484 ------------------------------------------------------------- Excitation n. 16: 24.331347 eV f = 0.0001 = 1.0001 ------------------------------------------------------------- 1A -> 8A = -0.630446 1A -> 9A = -0.319974 1B -> 8B = -0.532484 1B -> 9B = -0.465087 ------------------------------------------------------------- Excitation n. 17: 24.331447 eV f = 0.0000 = 0.9999 ------------------------------------------------------------- 1A -> 8A = 0.353589 1A -> 9A = -0.612263 1B -> 8B = 0.435655 1B -> 9B = -0.556862 ------------------------------------------------------------- Excitation n. 18: 24.331447 eV f = 0.0000 = 0.9999 ------------------------------------------------------------- 1A -> 8A = -0.612263 1A -> 9A = -0.353589 1B -> 8B = 0.556862 1B -> 9B = 0.435655 ------------------------------------------------------------- Excitation n. 19: 33.892985 eV f = 0.0001 = 1.0003 ------------------------------------------------------------- 1A -> 11A = -0.704494 1B -> 11B = -0.704494 ------------------------------------------------------------- Excitation n. 20: 33.893037 eV f = 0.0000 = 0.9997 ------------------------------------------------------------- 1A -> 11A = 0.704478 1B -> 11B = -0.704478 Thomas-Reiche-Kuhn sum rule = 2.163113 ------------------------------------------------------------------------------- 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 = -0.9998978404 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.513 seconds Total CPU time for QuAcK = 18.556 seconds