210 significant shell pairs computed in 0.000099 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.521712 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 1.2283219815 ------------------ Nuclear repulsion energy = 0.8141187857 ------------------ 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 = 1.120 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.6794010870 | -0.7515212843 | 1.000000 | | 2 | -0.7148285778 | -0.6727136386 | 0.011934 | | 3 | -0.7191534954 | -0.6486400462 | 0.005947 | | 4 | -0.7200313389 | -0.6403131539 | 0.003921 | | 5 | -0.7202603253 | -0.6370235243 | 0.002237 | | 6 | -0.7203260350 | -0.6355843852 | 0.001365 | | 7 | -0.7203458825 | -0.6349130249 | 0.000833 | | 8 | -0.7203521258 | -0.6345883512 | 0.000508 | | 9 | -0.7203541615 | -0.6344283245 | 0.000309 | | 10 | -0.7203548464 | -0.6343486762 | 0.000189 | | 11 | -0.7203550827 | -0.6343088365 | 0.000115 | | 12 | -0.7203551660 | -0.6342888586 | 0.000070 | | 13 | -0.7203551958 | -0.6342788277 | 0.000043 | | 14 | -0.7203552065 | -0.6342737879 | 0.000026 | | 15 | -0.7203552105 | -0.6342712550 | 0.000016 | | 16 | -0.7203552119 | -0.6342699817 | 0.000010 | | 17 | -0.7203552124 | -0.6342693416 | 0.000006 | | 18 | -0.7203552126 | -0.6342690198 | 0.000004 | | 19 | -0.7203552127 | -0.6342688580 | 0.000002 | | 20 | -0.7203552127 | -0.6342687766 | 0.000001 | | 21 | -0.7203552127 | -0.6342687357 | 0.000001 | | 22 | -0.7203552128 | -0.6342687152 | 0.000000 | | 23 | -0.7203552128 | -0.6342687048 | 0.000000 | | 24 | -0.7203552128 | -0.6342686997 | 0.000000 | | 25 | -0.7203552128 | -0.6342686970 | 0.000000 | | 26 | -0.7203552128 | -0.6342686957 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9016020417 au One-electron a energy: -1.9016020417 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.2112945918 au Kinetic a energy: 1.2112945918 au Kinetic b energy: 0.0000000000 au Potential energy: -3.1128966335 au Potential a energy: -3.1128966335 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3671280432 au Two-electron aa energy: 0.3671280432 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 1.0013967390 au Hartree aa energy: 1.0013967390 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6342686957 au Exchange a energy: -0.6342686957 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.5344739984 au Nuclear repulsion: 0.8141187857 au UHF energy: -0.7203552128 au ------------------------------------------------- UHF HOMO a energy: -5.144312 eV UHF LUMO a energy: 3.652829 eV UHF HOMOa-LUMOa gap: 8.797141 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: -4.642016 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 -0.000000 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 1.03083936 -0.48592851 0.07426860 -0.00000093 0.00000000 2 -0.01083572 -0.22371857 -0.08151644 0.00001682 -0.00000007 3 -0.29260946 -0.04263954 1.15960079 -0.00002262 0.00000010 4 -0.27029221 -1.76894967 -1.03568408 0.00004019 -0.00000017 5 -0.00000000 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1.51060545 -0.14366589 61 -0.07239617 0.01217477 -0.00000000 -0.00000000 0.00000000 62 0.00544472 0.03237655 -0.00000000 -0.00000000 0.00000000 63 -0.00000000 0.00000001 9.57156495 -0.16808095 1.06410447 64 -0.03237655 0.00544472 0.00000000 -0.00000000 0.00000000 65 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.84334969 -0.30999362 0.00000000 -0.00000000 0.00000000 67 0.01217477 0.07239617 -0.00000000 -0.00000001 0.00000000 68 -0.00000000 0.00000001 9.57156495 -0.16808095 1.06410447 69 -0.30999362 -1.84334969 -0.00000000 -0.00000000 0.00000000 70 0.00000000 -0.00000005 20.82091005 1.24733730 3.06653961 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.97829599 2 -0.18904997 3 0.13423900 4 0.35426927 5 0.35426927 6 0.36061916 7 0.66034651 8 0.68926581 9 0.68926581 10 0.90175667 11 1.02339066 12 1.23715191 13 1.52806633 14 1.52806633 15 1.79400982 16 1.79400982 17 1.96394105 18 2.09100240 19 2.09100240 20 2.44362069 21 2.44362069 22 2.45572634 23 2.45572634 24 2.58891334 25 2.70033839 26 3.10010259 27 3.28181699 28 3.28181699 29 3.35305220 30 4.00637016 31 4.00637016 32 4.45043367 33 4.92877627 34 4.92877627 35 5.07036693 36 5.48212619 37 5.48212619 38 6.24291344 39 6.24291344 40 6.69137765 41 6.69137765 42 7.14360476 43 7.14360476 44 7.16893117 45 7.22155984 46 7.22155984 47 7.39693332 48 7.61025855 49 7.61025855 50 7.70647888 51 7.70647888 52 8.32599702 53 8.32599702 54 8.56158836 55 9.23600873 56 9.61308953 57 9.61308953 58 9.65372487 59 9.65372487 60 9.70847760 61 9.71011402 62 9.71011402 63 10.05289100 64 12.93636373 65 13.29496422 66 13.50527199 67 13.50527199 68 16.97389987 69 26.57090717 70 28.05744272 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.17059095 2 0.16708334 3 0.20863473 4 0.42319921 5 0.42319921 6 0.52304555 7 0.74869824 8 0.74869824 9 0.75893608 10 0.97610009 11 1.05430085 12 1.35790756 13 1.61012519 14 1.61012519 15 1.83732812 16 1.83732812 17 2.05139023 18 2.14847401 19 2.14847401 20 2.47822981 21 2.47822981 22 2.50556157 23 2.50556157 24 2.64121166 25 2.77263224 26 3.17741992 27 3.31538072 28 3.31538072 29 3.39509009 30 4.06536069 31 4.06536069 32 4.51519103 33 4.97252890 34 4.97252890 35 5.12231614 36 5.51568376 37 5.51568376 38 6.28700234 39 6.28700234 40 6.71889409 41 6.71889409 42 7.17592214 43 7.17592214 44 7.21546464 45 7.25333140 46 7.25333140 47 7.43306624 48 7.65859052 49 7.65859052 50 7.75199528 51 7.75199528 52 8.37014807 53 8.37014807 54 8.62829179 55 9.28435334 56 9.65181260 57 9.65181260 58 9.70054116 59 9.70054116 60 9.75478822 61 9.75478822 62 9.75924854 63 10.10843038 64 12.98450004 65 13.31887898 66 13.54279678 67 13.54279678 68 17.00737258 69 26.59351828 70 28.07843723 Total CPU time for UHF = 2.055 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.422 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 | 0.352354 | 9.588029 | | 2 | 0.562394 | 15.303532 | | 3 | 0.562394 | 15.303532 | | 4 | 0.604681 | 16.454199 | | 5 | 0.916149 | 24.929675 | | 6 | 0.921287 | 25.069490 | | 7 | 0.921287 | 25.069490 | | 8 | 1.098987 | 29.904971 | | 9 | 1.136010 | 30.912395 | | 10 | 1.238542 | 33.702455 | | 11 | 1.381412 | 37.590140 | | 12 | 1.381412 | 37.590140 | | 13 | 1.385056 | 37.689303 | | 14 | 1.465564 | 39.880036 | | 15 | 1.662384 | 45.235763 | | 16 | 1.678764 | 45.681501 | | 17 | 1.678764 | 45.681501 | | 18 | 1.727444 | 47.006150 | | 19 | 1.727444 | 47.006150 | | 20 | 1.930642 | 52.535442 | ------------------------------------------------------------- *** 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| -26.620790 -4.642016| 1.385711 -2.246731| 0.835828 0.937121| -25.462574 -6.747474| | 2| -5.144312 4.546569| -0.249328 -1.152340| 0.969371 0.417203| -5.386003 4.065810| | 3| 3.652829 5.677240| -0.169626 -0.812721| 0.989126 0.949627| 3.485048 4.905459| | 4| 9.640158 11.515837| -0.723000 -1.022768| 0.971749 0.955351| 8.937583 10.538735| | 5| 9.640158 11.515837| -0.723000 -1.022768| 0.971749 0.955351| 8.937583 10.538735| | 6| 9.812947 14.232794| -0.461363 -1.796587| 0.961190 0.847517| 9.369490 12.710157| | 7| 17.968944 20.373117| -0.690594 -1.606957| 0.914812 0.442865| 17.337180 19.661451| | 8| 18.755878 20.373117| -2.313586 -1.606957| 0.168341 0.442865| 18.366408 19.661451| | 9| 18.755878 20.651703| -2.313586 -1.237884| 0.168341 0.874919| 18.366408 19.568655| | 10| 24.538049 26.561036| -0.734509 0.934745| 0.925119 0.132761| 23.858541 26.685134| | 11| 27.847878 28.688987| 1.395197 -0.896762| 0.140840 0.734806| 28.044378 28.030041| | 12| 33.664618 36.950547| -1.158846 -1.202906| 0.681391 0.689980| 32.874991 36.120566| | 13| 41.580803 43.813738| 0.647576 0.367788| 0.187555 0.224642| 41.702259 43.896359| | 14| 41.580803 43.813738| 0.647576 0.367788| 0.187555 0.224642| 41.702259 43.896359| | 15| 48.817494 49.996245| 0.901132 2.175849| 0.430064 0.208463| 49.205038 50.449829| | 16| 48.817494 49.996245| 0.901132 2.175849| 0.430064 0.208463| 49.205038 50.449829| | 17| 53.441558 55.821172| -1.402925 -1.575172| 0.819483 0.768819| 52.291886 54.610149| | 18| 56.899073 58.462956| -1.509162 -1.521809| 0.771189 0.801488| 55.735224 57.243244| | 19| 56.899073 58.462956| -1.509162 -1.521809| 0.771189 0.801488| 55.735224 57.243244| | 20| 66.494306 67.436068| -1.014032 -1.026452| 0.908531 0.906065| 65.573026 66.506035| | 21| 66.494306 67.436068| -1.014032 -1.026452| 0.908531 0.906065| 65.573026 66.506035| | 22| 66.823717 68.179803| -0.348641 0.372724| 0.278941 0.109288| 66.726467 68.220537| | 23| 66.823717 68.179803| -0.348641 0.372724| 0.278941 0.109288| 66.726467 68.220537| | 24| 70.447920 71.871030| -1.662607 -1.536869| 0.815003 0.812540| 69.092890 70.622262| | 25| 73.479950 75.447166| -1.429352 -1.951383| 0.575569 0.496010| 72.657260 74.479261| | 26| 84.358088 86.462000| -1.946191 -2.261118| 0.434382 0.494080| 83.512698 85.344826| | 27| 89.302789 90.216105| -2.151596 -1.756362| 0.527275 0.434898| 88.168307 89.452266| | 28| 89.302789 90.216105| -2.151596 -1.756362| 0.527275 0.434898| 88.168307 89.452266| | 29| 91.241198 92.385107| -3.254153 -2.700959| 0.224579 0.396866| 90.510382 91.313187| | 30| 109.018885 110.624099| -1.540403 -1.532300| 0.762972 0.766066| 107.843600 109.450256| | 31| 109.018885 110.624099| -1.540403 -1.532300| 0.762972 0.766066| 107.843600 109.450256| | 32| 121.102469 122.864606| -1.847289 -1.648066| 0.380773 0.344240| 120.399070 122.297277| | 33| 134.118834 135.309403| 1.976190 -4.118077| 0.062588 0.089144| 134.242520 134.942301| | 34| 134.118834 135.309403| 1.976190 -4.118077| 0.062588 0.089144| 134.242520 134.942301| | 35| 137.971712 139.385322| -1.016772 -0.134047| 0.655449 0.232977| 137.305270 139.354092| | 36| 149.176252 150.089400| -1.491692 -1.447106| 0.667304 0.705529| 148.180840 149.068425| | 37| 149.176252 150.089400| -1.491692 -1.447106| 0.667304 0.705529| 148.180840 149.068425| | 38| 169.878328 171.078048| -1.409507 -1.436110| 0.791058 0.796711| 168.763327 169.933884| | 39| 169.878328 171.078048| -1.409507 -1.436110| 0.791058 0.796711| 168.763327 169.933884| | 40| 182.081660 182.830421| -1.654258 -1.615561| 0.817086 0.818916| 180.729988 181.507411| | 41| 182.081660 182.830421| -1.654258 -1.615561| 0.817086 0.818916| 180.729988 181.507411| | 42| 194.387387 195.266787| -1.305876 -1.775563| 0.537376 0.247606| 193.685641 194.827148| | 43| 194.387387 195.266787| -1.305876 -1.775563| 0.537376 0.247606| 193.685641 194.827148| | 44| 195.076553 196.342794| -3.199651 -3.008814| 0.512731 0.581197| 193.435994 194.594081| | 45| 196.508652 197.373201| -4.804289 -2.216954| 0.058301 0.202653| 196.228555 196.923929| | 46| 196.508652 197.373201| -4.804289 -2.216954| 0.058301 0.202653| 196.228555 196.923929| | 47| 201.280808 202.264035| -1.464126 -1.069812| 0.708960 0.361581| 200.242802 201.877211| | 48| 207.085683 208.400863| -2.662721 -2.933589| 0.308613 0.214761| 206.263933 207.770842| | 49| 207.085683 208.400863| -2.662721 -2.933589| 0.308613 0.214761| 206.263933 207.770842| | 50| 209.703972 210.942536| -2.551649 -2.595845| 0.587484 0.716766| 208.204918 209.081922| | 51| 209.703972 210.942536| -2.551649 -2.595845| 0.587484 0.716766| 208.204918 209.081922| | 52| 226.561919 227.763330| -1.759000 -1.954642| 0.627203 0.647716| 225.458670 226.497277| | 53| 226.561919 227.763330| -1.759000 -1.954642| 0.627203 0.647716| 225.458670 226.497277| | 54| 232.972686 234.787779| -2.126832 -2.281136| 0.823001 0.826110| 231.222301 232.903309| | 55| 251.324599 252.640123| -1.743950 -2.096590| 0.317423 0.265214| 250.771030 252.084077| | 56| 261.585490 262.639199| -3.044919 -3.076866| 0.576412 0.585344| 259.830364 260.838172| | 57| 261.585490 262.639199| -3.044919 -3.076866| 0.576412 0.585344| 259.830364 260.838172| | 58| 262.691234 263.965170| -2.727532 -2.865700| 0.513556 0.498769| 261.290495 262.535849| | 59| 262.691234 263.965170| -2.727532 -2.865700| 0.513556 0.498769| 261.290495 262.535849| | 60| 264.181132 265.441308| -1.796663 -2.831397| 0.459876 0.337918| 263.354890 264.484529| | 61| 264.225661 265.441308| -3.601485 -2.831397| 0.124547 0.337918| 263.777106 264.484529| | 62| 264.225661 265.562679| -3.601485 -1.837112| 0.124547 0.536592| 263.777106 264.576899| | 63| 273.553098 275.064401| -3.072407 -3.942551| 0.222491 0.108981| 272.869516 274.634737| | 64| 352.016387 353.326243| -2.827976 -2.701117| 0.360784 0.247781| 350.996099 352.656956| | 65| 361.774403 362.425157| -0.918541 -0.780122| 0.778053 0.713795| 361.059730 361.868311| | 66| 367.497170 368.518271| -1.136089 -2.058217| 0.324239 0.265684| 367.128805 367.971436| | 67| 367.497170 368.518271| -1.136089 -2.058217| 0.324239 0.265684| 367.128805 367.971436| | 68| 461.883342 462.794181| -2.446638 -3.630849| 0.228731 0.266817| 461.323721 461.825408| | 69| 723.031212 723.646491| -2.048371 -2.055882| 0.923040 0.922676| 721.140485 721.749578| | 70| 763.481905 764.053194| -0.442266 -0.514345| 0.556563 0.482713| 763.235756 763.804913| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -6.747474 eV UG0W0 HOMO-LUMO gap : -6.747474 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.750814 au RPA@UG0W0 correlation energy: -0.030459 au GM@UG0W0 total energy : -0.777792 au GM@UG0W0 correlation energy: -0.057437 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.426586 | -11.607998 | | 2 | 0.019862 | 0.540481 | | 3 | 0.098646 | 2.684298 | | 4 | 0.118360 | 3.220740 | | 5 | 0.264921 | 7.208873 | | 6 | 0.264921 | 7.208873 | | 7 | 0.357268 | 9.721757 | | 8 | 0.578895 | 15.752524 | | 9 | 0.601630 | 16.371195 | | 10 | 0.601630 | 16.371195 | | 11 | 0.764523 | 20.803731 | | 12 | 0.809242 | 22.020588 | | 13 | 0.871681 | 23.719657 | | 14 | 0.909272 | 24.742559 | | 15 | 0.909272 | 24.742559 | | 16 | 0.922479 | 25.101935 | | 17 | 1.026991 | 27.945839 | | 18 | 1.181228 | 32.142846 | | 19 | 1.301591 | 35.418084 | | 20 | 1.304811 | 35.505713 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -11.607998 eV f = 0.0000 = 0.0327 ------------------------------------------------------------- 2A -> 1B = -0.994438 ------------------------------------------------------------- Excitation n. 2: 0.540481 eV f = 0.0000 = 1.9951 ------------------------------------------------------------- 1A -> 1B = -0.669985 1A -> 3B = -0.126266 2A -> 2B = -0.679505 2A -> 6B = -0.260469 ------------------------------------------------------------- Excitation n. 3: 2.684298 eV f = 0.0000 = 0.0892 ------------------------------------------------------------- 1A -> 1B = 0.683740 1A -> 3B = 0.155552 2A -> 2B = -0.706762 ------------------------------------------------------------- Excitation n. 4: 3.220740 eV f = 0.0000 = 0.9782 ------------------------------------------------------------- 2A -> 3B = -0.992512 ------------------------------------------------------------- Excitation n. 5: 7.208873 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 4B = 0.998781 ------------------------------------------------------------- Excitation n. 6: 7.208873 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 5B = -0.998781 ------------------------------------------------------------- Excitation n. 7: 9.721757 eV f = 0.0000 = 0.9235 ------------------------------------------------------------- 1A -> 1B = 0.178467 2A -> 2B = 0.192499 2A -> 6B = -0.962254 ------------------------------------------------------------- Excitation n. 8: 15.752524 eV f = 0.0000 = 0.9641 ------------------------------------------------------------- 1A -> 2B = -0.160424 1A -> 6B = -0.101742 2A -> 9B = 0.978710 ------------------------------------------------------------- Excitation n. 9: 16.371195 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.116408 2A -> 7B = 0.992538 ------------------------------------------------------------- Excitation n. 10: 16.371195 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = -0.116408 2A -> 8B = -0.992538 ------------------------------------------------------------- Excitation n. 11: 20.803731 eV f = 0.0000 = 0.0430 ------------------------------------------------------------- 1A -> 2B = -0.897574 1A -> 6B = -0.380889 2A -> 9B = -0.188515 ------------------------------------------------------------- Excitation n. 12: 22.020588 eV f = 0.0000 = 1.0010 ------------------------------------------------------------- 1A -> 1B = 0.214642 1A -> 3B = -0.961861 1A -> 10B = -0.130593 ------------------------------------------------------------- Excitation n. 13: 23.719657 eV f = 0.0000 = 0.9866 ------------------------------------------------------------- 2A -> 10B = -0.993467 ------------------------------------------------------------- Excitation n. 14: 24.742559 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = -0.985477 2A -> 8B = 0.116600 ------------------------------------------------------------- Excitation n. 15: 24.742559 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.985477 2A -> 7B = 0.116600 ------------------------------------------------------------- Excitation n. 16: 25.101935 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 11B = -0.995909 ------------------------------------------------------------- Excitation n. 17: 27.945839 eV f = 0.0000 = 0.9984 ------------------------------------------------------------- 1A -> 2B = 0.400409 1A -> 6B = -0.901246 1A -> 12B = -0.145174 ------------------------------------------------------------- Excitation n. 18: 32.142846 eV f = 0.0000 = 0.9940 ------------------------------------------------------------- 2A -> 12B = 0.984018 ------------------------------------------------------------- Excitation n. 19: 35.418084 eV f = 0.0000 = 0.9985 ------------------------------------------------------------- 1A -> 9B = -0.984441 2A -> 12B = 0.107512 ------------------------------------------------------------- Excitation n. 20: 35.505713 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = -0.996609 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 = -0.7203552128 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.477 seconds Total CPU time for QuAcK = 19.076 seconds