210 significant shell pairs computed in 0.000095 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.321354 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 2 Number of spin-down electron 0 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 5.6691783764 ------------------ Nuclear repulsion energy = 0.1763924036 ------------------ 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 = 0.991 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9904609629 | -0.6251132445 | 1.000000 | | 2 | -0.9982273659 | -0.6266879001 | 0.017461 | | 3 | -0.9991403891 | -0.6268198965 | 0.007095 | | 4 | -0.9992656514 | -0.6268473633 | 0.002839 | | 5 | -0.9992839182 | -0.6268581720 | 0.001128 | | 6 | -0.9992866482 | -0.6268627644 | 0.000447 | | 7 | -0.9992870612 | -0.6268646615 | 0.000177 | | 8 | -0.9992871242 | -0.6268654266 | 0.000070 | | 9 | -0.9992871339 | -0.6268657311 | 0.000028 | | 10 | -0.9992871354 | -0.6268658514 | 0.000011 | | 11 | -0.9992871356 | -0.6268658988 | 0.000004 | | 12 | -0.9992871356 | -0.6268659174 | 0.000002 | | 13 | -0.9992871356 | -0.6268659247 | 0.000001 | | 14 | -0.9992871357 | -0.6268659276 | 0.000000 | | 15 | -0.9992871357 | -0.6268659287 | 0.000000 | | 16 | -0.9992871357 | -0.6268659291 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3511383859 au One-electron a energy: -1.3511383859 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0046402296 au Kinetic a energy: 1.0046402296 au Kinetic b energy: 0.0000000000 au Potential energy: -2.3557786154 au Potential a energy: -2.3557786154 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1754588467 au Two-electron aa energy: 0.1754588467 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8023247758 au Hartree aa energy: 0.8023247758 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6268659291 au Exchange a energy: -0.6268659291 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1756795392 au Nuclear repulsion: 0.1763924036 au UHF energy: -0.9992871357 au ------------------------------------------------- UHF HOMO a energy: -13.263168 eV UHF LUMO a energy: 6.471434 eV UHF HOMOa-LUMOa gap: 19.734602 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.749641 eV UHF HOMOb-LUMOb gap : 0.000000 eV ------------------------------------------------- S (exact) : 3.000000 S : 3.000000 (exact) : 2.000000 : 2.000000 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. -0.000000 0.000000 -0.000001 0.000001 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.70112435 0.72994901 -0.01630386 0.08070557 -0.15247268 2 0.00389155 -0.00299806 -0.15906942 0.18388028 -0.06803664 3 0.00528578 -0.00434671 1.76697197 -1.92911847 0.55068320 4 0.00831412 0.00481298 -1.26857510 1.64189210 -0.24595391 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00048663 -0.00017148 0.00881292 -0.02752449 0.51427475 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00117849 -0.00003506 -0.03715825 0.09272764 -1.86154913 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.00196050 -0.00181863 -0.00328241 -0.07302887 1.02315796 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0.00000000 0.00000000 -0.01848476 3.21065619 -3.35061102 59 0.00391353 0.00376336 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.04433758 3.23748556 -3.32888135 61 -2.51000410 2.61016378 0.00000000 0.00000000 0.00000000 62 -1.16730073 -1.12250796 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.72234427 -0.03746071 -0.00190222 64 -1.12250796 1.16730073 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -1.12351610 1.16834909 0.00000000 0.00000000 0.00000000 67 -2.61016378 -2.51000410 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.72234427 -0.03746071 -0.00190222 69 -1.16834909 -1.12351610 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -3.86809196 -0.09636224 -0.01679711 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.51280823 2 -0.48741246 3 0.23782081 4 0.26060168 5 0.39936086 6 0.45995403 7 0.45995403 8 0.49690305 9 0.49690305 10 0.62953146 11 1.09495229 12 1.15287304 13 1.76843901 14 1.80082963 15 1.80082963 16 1.85034433 17 1.85034433 18 1.91550668 19 2.06593160 20 2.06593160 21 2.06819886 22 2.06819886 23 2.06859660 24 2.06859660 25 2.07064675 26 2.07358277 27 2.07358277 28 2.19329710 29 3.02518068 30 3.09787224 31 4.41075537 32 4.41075537 33 4.43039903 34 4.45446607 35 4.45446607 36 4.56461937 37 6.05550291 38 6.05550291 39 6.05550428 40 6.05550428 41 6.05550552 42 6.05550552 43 6.05553328 44 6.05553328 45 6.05555935 46 6.05555935 47 6.05555941 48 6.05555941 49 6.05655154 50 6.05817174 51 8.11553245 52 8.11970409 53 8.11970409 54 8.12150832 55 8.12150832 56 8.12172667 57 8.12172667 58 8.12385987 59 8.12385987 60 8.15039817 61 9.61852740 62 9.66750381 63 9.69141601 64 9.69141601 65 9.71001775 66 9.71195450 67 9.71195450 68 9.75866394 69 22.22915515 70 22.67436911 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.02754879 2 0.07380447 3 0.35999856 4 0.36127117 5 0.46513403 6 0.52556398 7 0.52556398 8 0.56423936 9 0.56423936 10 0.69837418 11 1.19028379 12 1.24908695 13 1.84034473 14 1.87075705 15 1.87075705 16 1.91850096 17 1.91850096 18 1.97409628 19 2.11101300 20 2.11101300 21 2.11309671 22 2.11309671 23 2.11347958 24 2.11347958 25 2.11698220 26 2.11847184 27 2.11847184 28 2.24265138 29 3.10230574 30 3.17249328 31 4.45947952 32 4.45947952 33 4.47911737 34 4.50241886 35 4.50241886 36 4.61054776 37 6.08729301 38 6.08729301 39 6.08729347 40 6.08729347 41 6.08730048 42 6.08730048 43 6.08731477 44 6.08731477 45 6.08735257 46 6.08735257 47 6.08735263 48 6.08735263 49 6.08835162 50 6.08992796 51 8.15992094 52 8.16401887 53 8.16401887 54 8.16579491 55 8.16579491 56 8.16600916 57 8.16600916 58 8.16811582 59 8.16811582 60 8.19446561 61 9.68065304 62 9.72931677 63 9.73471456 64 9.73471456 65 9.75339685 66 9.75502142 67 9.75502142 68 9.80116161 69 22.24120238 70 22.68653946 Total CPU time for UHF = 1.292 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.847 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 | 0.744107 | 20.248176 | | 2 | 0.752364 | 20.472875 | | 3 | 0.794464 | 21.618469 | | 4 | 0.802539 | 21.838207 | | 5 | 0.910027 | 24.763094 | | 6 | 0.944010 | 25.687820 | | 7 | 0.964830 | 26.254354 | | 8 | 0.964830 | 26.254354 | | 9 | 0.978168 | 26.617311 | | 10 | 0.978168 | 26.617311 | | 11 | 1.047216 | 28.496211 | | 12 | 1.047216 | 28.496211 | | 13 | 1.051362 | 28.609016 | | 14 | 1.051362 | 28.609016 | | 15 | 1.157675 | 31.501946 | | 16 | 1.175407 | 31.984450 | | 17 | 1.607064 | 43.730430 | | 18 | 1.620383 | 44.092876 | | 19 | 1.705456 | 46.407835 | | 20 | 1.718678 | 46.767614 | ------------------------------------------------------------- *** 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| -13.954223 0.749641| 0.037547 -0.739167| 0.964171 0.982899| -13.918021 0.023114| | 2| -13.263168 2.008322| 0.010400 -0.832959| 0.964232 0.980509| -13.253140 1.191598| | 3| 6.471434 9.796060| -0.174701 -1.024874| 0.993339 0.968533| 6.297897 8.803435| | 4| 7.091333 9.830689| -0.135570 -0.944252| 0.994918 0.970716| 6.956452 8.914088| | 5| 10.867163 12.656942| -0.271712 -0.555598| 0.990835 0.979412| 10.597940 12.112783| | 6| 12.515987 14.301324| -0.282970 -0.558495| 0.990785 0.979438| 12.235625 13.754314| | 7| 12.515987 14.301324| -0.282970 -0.558495| 0.990785 0.979438| 12.235625 13.754314| | 8| 13.521421 15.353735| -0.308226 -0.602127| 0.989975 0.976974| 13.216284 14.765472| | 9| 13.521421 15.353735| -0.308226 -0.602127| 0.989975 0.976974| 13.216284 14.765472| | 10| 17.130424 19.003729| -0.407102 -0.771199| 0.986000 0.957058| 16.729021 18.265647| | 11| 29.795170 32.389272| -0.161490 1.124246| 0.604029 0.252069| 29.697625 32.672660| | 12| 31.371273 33.989387| -0.585194 -0.587117| 0.815062 0.659605| 30.894303 33.602122| | 13| 48.121676 50.078331| -0.814800 -0.947365| 0.841654 0.799225| 47.435897 49.321173| | 14| 49.003070 50.905892| -0.808624 -0.991218| 0.946415 0.930579| 48.237776 49.983486| | 15| 49.003070 50.905892| -0.808624 -0.991218| 0.946415 0.930579| 48.237776 49.983486| | 16| 50.350434 52.205070| -0.902668 -1.107741| 0.943761 0.928568| 49.498531 51.176457| | 17| 50.350434 52.205070| -0.902668 -1.107741| 0.943761 0.928568| 49.498531 51.176457| | 18| 52.123592 53.717896| -0.708467 -0.900004| 0.798640 0.771007| 51.557782 53.023986| | 19| 56.216862 57.443590| -0.562704 -0.644063| 0.909608 0.932667| 55.705023 56.842893| | 20| 56.216862 57.443590| -0.562704 -0.644063| 0.909608 0.932667| 55.705023 56.842893| | 21| 56.278558 57.500290| -0.566905 -0.667140| 0.955403 0.950622| 55.736935 56.866092| | 22| 56.278558 57.500290| -0.566905 -0.667140| 0.955403 0.950622| 55.736935 56.866092| | 23| 56.289381 57.510709| -0.562824 -0.662671| 0.955062 0.950238| 55.751849 56.881013| | 24| 56.289381 57.510709| -0.562824 -0.662671| 0.955062 0.950238| 55.751849 56.881013| | 25| 56.345168 57.606020| -0.551917 -0.749663| 0.793126 0.805647| 55.907428 57.002056| | 26| 56.425061 57.646555| -0.494461 -0.633206| 0.845945 0.911039| 56.006774 57.069680| | 27| 56.425061 57.646555| -0.494461 -0.633206| 0.845945 0.911039| 56.006774 57.069680| | 28| 59.682654 61.025652| -0.853765 -0.986726| 0.873030 0.789818| 58.937291 60.246319| | 29| 82.319359 84.418039| 0.543641 0.351471| 0.495206 0.541435| 82.588574 84.608338| | 30| 84.297397 86.327939| 0.406425 0.027774| 0.481762 0.458256| 84.493198 86.340667| | 31| 120.022767 121.348619| -0.675216 -0.700565| 0.776210 0.865569| 119.498657 120.742231| | 32| 120.022767 121.348619| -0.675216 -0.700565| 0.776210 0.865569| 119.498657 120.742231| | 33| 120.557298 121.882992| -0.506279 -0.587571| 0.862118 0.797336| 120.120826 121.414500| | 34| 121.212196 122.517058| -0.722854 -0.773670| 0.833057 0.831684| 120.610018 121.873608| | 35| 121.212196 122.517058| -0.722854 -0.773670| 0.833057 0.831684| 120.610018 121.873608| | 36| 124.209620 125.459395| -0.724803 -0.786813| 0.924135 0.911579| 123.539804 124.742153| | 37| 164.778627 165.643680| -0.766336 -0.804851| 0.959895 0.957757| 164.043025 164.872828| | 38| 164.778627 165.643680| -0.766336 -0.804851| 0.959895 0.957757| 164.043025 164.872828| | 39| 164.778664 165.643692| -0.763663 -0.804920| 0.957073 0.957758| 164.047783 164.872774| | 40| 164.778664 165.643692| -0.763663 -0.804920| 0.957073 0.957758| 164.047783 164.872774| | 41| 164.778698 165.643883| -0.766413 -0.801430| 0.959896 0.956947| 164.043022 164.876957| | 42| 164.778698 165.643883| -0.766413 -0.801430| 0.959896 0.956947| 164.043022 164.876957| | 43| 164.779454 165.644272| -0.763301 -0.801593| 0.959476 0.957345| 164.047085 164.876871| | 44| 164.779454 165.644272| -0.763301 -0.801593| 0.959476 0.957345| 164.047085 164.876871| | 45| 164.780163 165.645301| -0.767731 -0.806345| 0.960032 0.957899| 164.043117 164.872904| | 46| 164.780163 165.645301| -0.767731 -0.806345| 0.960032 0.957899| 164.043117 164.872904| | 47| 164.780165 165.645302| -0.767731 -0.806345| 0.960032 0.957899| 164.043118 164.872906| | 48| 164.780165 165.645302| -0.767731 -0.806345| 0.960032 0.957899| 164.043118 164.872906| | 49| 164.807162 165.672486| -0.759990 -0.798022| 0.958621 0.956735| 164.078620 164.908991| | 50| 164.851250 165.715381| -0.762783 -0.797582| 0.956004 0.937545| 164.122027 164.967612| | 51| 220.834886 222.042759| -2.110199 -2.226630| 0.779334 0.788349| 219.190336 220.287398| | 52| 220.948402 222.154269| -2.192532 -2.286995| 0.862715 0.853901| 219.056872 220.201402| | 53| 220.948402 222.154269| -2.192532 -2.286995| 0.862715 0.853901| 219.056872 220.201402| | 54| 220.997498 222.202598| -2.231129 -2.326672| 0.865650 0.858723| 219.066121 220.204631| | 55| 220.997498 222.202598| -2.231129 -2.326672| 0.865650 0.858723| 219.066121 220.204631| | 56| 221.003439 222.208428| -2.231844 -2.327411| 0.865542 0.858610| 219.071684 220.210090| | 57| 221.003439 222.208428| -2.231844 -2.327411| 0.865542 0.858610| 219.071684 220.210090| | 58| 221.061487 222.265753| -2.207851 -2.302707| 0.863688 0.854914| 219.154592 220.297137| | 59| 221.061487 222.265753| -2.207851 -2.302707| 0.863688 0.854914| 219.154592 220.297137| | 60| 221.783631 222.982767| -2.271136 -2.367612| 0.841613 0.834818| 219.872214 221.006241| | 61| 261.733462 263.423987| -2.740486 -2.901380| 0.858092 0.828301| 259.381873 261.020770| | 62| 263.066178 264.748194| -2.767694 -2.956509| 0.778849 0.824814| 260.910562 262.309625| | 63| 263.716862 264.895076| -1.686825 -1.753070| 0.927443 0.923848| 262.152428 263.275506| | 64| 263.716862 264.895076| -1.686825 -1.753070| 0.927443 0.923848| 262.152428 263.275506| | 65| 264.223041 265.403447| -1.687755 -1.741731| 0.877725 0.884669| 262.741656 263.862591| | 66| 264.275743 265.447653| -1.730629 -1.798388| 0.917345 0.914771| 262.688159 263.802539| | 67| 264.275743 265.447653| -1.730629 -1.798388| 0.917345 0.914771| 262.688159 263.802539| | 68| 265.546771 266.703192| -1.746613 -1.818402| 0.886106 0.867246| 263.999088 265.126191| | 69| 604.886122 605.213943| -0.831270 -0.834225| 0.973403 0.973195| 604.076961 604.402080| | 70| 617.001011 617.332183| -1.455378 -1.468229| 0.909400 0.905608| 615.677490 616.002543| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: 0.023114 eV UG0W0 HOMO-LUMO gap : 0.023114 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.027658 au RPA@UG0W0 correlation energy: -0.028370 au GM@UG0W0 total energy : -1.053592 au GM@UG0W0 correlation energy: -0.054305 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.022227 | 0.604823 | | 2 | 0.023974 | 0.652357 | | 3 | 0.341281 | 9.286722 | | 4 | 0.343202 | 9.338998 | | 5 | 0.458599 | 12.479113 | | 6 | 0.460644 | 12.534759 | | 7 | 0.578492 | 15.741568 | | 8 | 0.592199 | 16.114560 | | 9 | 0.595282 | 16.198438 | | 10 | 0.595282 | 16.198438 | | 11 | 0.598394 | 16.283139 | | 12 | 0.598394 | 16.283139 | | 13 | 0.674359 | 18.350232 | | 14 | 0.674392 | 18.351146 | | 15 | 0.853385 | 23.221777 | | 16 | 0.853385 | 23.221777 | | 17 | 0.857069 | 23.322022 | | 18 | 0.857069 | 23.322022 | | 19 | 0.900083 | 24.492513 | | 20 | 0.917646 | 24.970425 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.604823 eV f = 0.0000 = 0.0036 ------------------------------------------------------------- 1A -> 2B = -0.588039 1A -> 4B = 0.262015 2A -> 1B = 0.700836 2A -> 3B = -0.294521 ------------------------------------------------------------- Excitation n. 2: 0.652357 eV f = 0.0000 = 1.9968 ------------------------------------------------------------- 1A -> 1B = 0.649516 1A -> 3B = -0.280872 2A -> 2B = -0.643306 2A -> 4B = 0.278697 ------------------------------------------------------------- Excitation n. 3: 9.286722 eV f = 0.0000 = 0.2293 ------------------------------------------------------------- 1A -> 1B = -0.730371 1A -> 5B = 0.141937 2A -> 2B = -0.655533 ------------------------------------------------------------- Excitation n. 4: 9.338998 eV f = 0.0000 = 0.2519 ------------------------------------------------------------- 1A -> 2B = -0.675664 1A -> 4B = 0.147755 2A -> 1B = -0.692351 2A -> 3B = -0.144650 2A -> 5B = 0.137310 ------------------------------------------------------------- Excitation n. 5: 12.479113 eV f = 0.0000 = 0.9942 ------------------------------------------------------------- 1A -> 1B = -0.196093 1A -> 3B = -0.605802 2A -> 2B = 0.365882 2A -> 4B = 0.658508 ------------------------------------------------------------- Excitation n. 6: 12.534759 eV f = 0.0000 = 0.9600 ------------------------------------------------------------- 1A -> 2B = -0.415621 1A -> 4B = -0.563501 2A -> 1B = 0.158065 2A -> 3B = 0.675899 2A -> 5B = 0.101379 ------------------------------------------------------------- Excitation n. 7: 15.741568 eV f = 0.0000 = 0.9097 ------------------------------------------------------------- 1A -> 2B = -0.133078 1A -> 4B = 0.261883 1A -> 10B = 0.361292 2A -> 3B = 0.285113 2A -> 5B = -0.833794 ------------------------------------------------------------- Excitation n. 8: 16.114560 eV f = 0.0000 = 0.8978 ------------------------------------------------------------- 1A -> 3B = -0.353270 1A -> 5B = 0.791187 2A -> 2B = 0.134341 2A -> 4B = -0.259370 2A -> 10B = -0.396396 ------------------------------------------------------------- Excitation n. 9: 16.198438 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.602896 1A -> 9B = 0.141942 2A -> 6B = 0.781560 ------------------------------------------------------------- Excitation n. 10: 16.198438 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.141942 1A -> 9B = 0.602896 2A -> 7B = 0.781560 ------------------------------------------------------------- Excitation n. 11: 16.283139 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.709698 1A -> 7B = -0.111317 2A -> 8B = -0.688733 ------------------------------------------------------------- Excitation n. 12: 16.283139 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.111317 1A -> 7B = 0.709698 2A -> 9B = 0.688733 ------------------------------------------------------------- Excitation n. 13: 18.350232 eV f = 0.0000 = 0.8947 ------------------------------------------------------------- 1A -> 4B = 0.713112 2A -> 3B = 0.582045 2A -> 5B = 0.371140 ------------------------------------------------------------- Excitation n. 14: 18.351146 eV f = 0.0000 = 0.9004 ------------------------------------------------------------- 1A -> 3B = -0.639154 1A -> 5B = -0.411402 2A -> 4B = -0.631088 2A -> 10B = 0.129432 ------------------------------------------------------------- Excitation n. 15: 23.221777 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.680384 1A -> 7B = -0.136878 2A -> 8B = 0.718908 ------------------------------------------------------------- Excitation n. 16: 23.221777 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.136878 1A -> 7B = -0.680384 2A -> 9B = 0.718908 ------------------------------------------------------------- Excitation n. 17: 23.322022 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.730230 1A -> 9B = -0.282426 2A -> 6B = 0.617334 ------------------------------------------------------------- Excitation n. 18: 23.322022 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.282426 1A -> 9B = -0.730230 2A -> 7B = 0.617334 ------------------------------------------------------------- Excitation n. 19: 24.492513 eV f = 0.0000 = 0.9940 ------------------------------------------------------------- 1A -> 5B = 0.417719 2A -> 10B = 0.902659 ------------------------------------------------------------- Excitation n. 20: 24.970425 eV f = 0.0000 = 0.9938 ------------------------------------------------------------- 1A -> 10B = 0.922912 2A -> 5B = 0.368914 Thomas-Reiche-Kuhn sum rule = 0.000000 ------------------------------------------------------------------------------- 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 = -0.9992871357 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.468 seconds Total CPU time for QuAcK = 17.600 seconds