210 significant shell pairs computed in 0.000096 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.548801 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 3.0235618007 ------------------ Nuclear repulsion energy = 0.3307357567 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 1.163 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9529324510 | -0.6828882991 | 1.000000 | | 2 | -0.9687145122 | -0.6622593686 | 0.024585 | | 3 | -0.9705598550 | -0.6544843475 | 0.008661 | | 4 | -0.9708067630 | -0.6516396638 | 0.003171 | | 5 | -0.9708449101 | -0.6506017142 | 0.001214 | | 6 | -0.9708516418 | -0.6502213875 | 0.000516 | | 7 | -0.9708529573 | -0.6500812194 | 0.000229 | | 8 | -0.9708532321 | -0.6500292591 | 0.000103 | | 9 | -0.9708532917 | -0.6500098922 | 0.000047 | | 10 | -0.9708533050 | -0.6500026379 | 0.000021 | | 11 | -0.9708533080 | -0.6499999084 | 0.000010 | | 12 | -0.9708533086 | -0.6499988773 | 0.000005 | | 13 | -0.9708533088 | -0.6499984864 | 0.000002 | | 14 | -0.9708533088 | -0.6499983378 | 0.000001 | | 15 | -0.9708533088 | -0.6499982811 | 0.000000 | | 16 | -0.9708533088 | -0.6499982594 | 0.000000 | | 17 | -0.9708533088 | -0.6499982511 | 0.000000 | | 18 | -0.9708533088 | -0.6499982480 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.5950334625 au One-electron a energy: -1.5950334625 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0880574234 au Kinetic a energy: 1.0880574234 au Kinetic b energy: 0.0000000000 au Potential energy: -2.6830908859 au Potential a energy: -2.6830908859 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2934443970 au Two-electron aa energy: 0.2934443970 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9434426449 au Hartree aa energy: 0.9434426449 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6499982480 au Exchange a energy: -0.6499982480 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.3015890655 au Nuclear repulsion: 0.3307357567 au UHF energy: -0.9708533088 au ------------------------------------------------- UHF HOMO a energy: -10.986412 eV UHF LUMO a energy: 6.120695 eV UHF HOMOa-LUMOa gap: 17.107107 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.063369 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 0.70428488 -0.76608137 0.09556962 -0.00445797 0.00000000 2 -0.00381372 -0.00071098 0.17402534 0.18693885 0.00000000 3 -0.02499815 -0.02328171 -1.78168735 -1.85193789 0.00000000 4 -0.07531426 -0.12597206 1.19166879 2.24769891 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.45723599 6 0.00000000 0.00000000 0.00000000 0.00000000 0.08483913 7 -0.00412316 0.00068135 -0.05698177 0.09512577 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 1.64433887 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.30510346 10 0.02235865 0.00673462 0.20558245 -0.35129193 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.90729957 12 0.00000000 0.00000000 0.00000000 0.00000000 0.16834744 13 0.00118431 0.01233648 -0.10799736 0.14347040 0.00000000 14 0.00046461 -0.00055886 0.01684349 0.01453491 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00091801 17 0.00046461 -0.00055886 0.01684349 0.01453491 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00017033 19 0.00073586 -0.00025356 0.01551307 0.01698317 0.00000000 20 0.00050473 -0.00141328 0.18733463 0.19094200 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00615331 23 0.00050473 -0.00141328 0.18733463 0.19094200 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00114173 25 0.00390934 0.00045649 0.19990946 0.17565024 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 -0.66636504 27 0.00000000 0.00000000 0.00000000 0.00000000 0.05529464 28 -0.00342665 -0.00045958 -0.03397614 0.06366761 0.00000000 29 0.00000000 0.00000000 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0.00000000 0.00000000 60 0.60616552 0.37040325 -1.48107918 -3.24769383 3.77412623 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 2.14425464 1.48533490 -0.36236250 -0.10547482 0.45321584 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 68 2.14425464 1.48533490 -0.36236250 -0.10547482 0.45321584 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70 4.36677090 3.23402477 0.18543690 -0.23558398 0.74350357 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.60440147 2 -0.40374319 3 0.22493138 4 0.26557177 5 0.39849734 6 0.39849734 7 0.52485507 8 0.60177062 9 0.60177062 10 0.89487115 11 1.12155117 12 1.17619736 13 1.59930868 14 1.72988715 15 1.72988715 16 1.89488788 17 1.89488788 18 1.90674312 19 1.90674312 20 1.96403379 21 1.96403379 22 2.16597183 23 2.16597183 24 2.19675484 25 2.43115979 26 2.61176980 27 2.61176980 28 3.02150041 29 3.07329898 30 3.49912124 31 4.37838508 32 4.37838508 33 4.50551243 34 4.50551243 35 4.60903448 36 4.77792813 37 5.73533469 38 5.73533469 39 5.82806865 40 5.91029683 41 5.91029683 42 6.03559149 43 6.03559149 44 6.06549977 45 6.06549977 46 6.20066443 47 6.20066443 48 6.68719652 49 6.68719652 50 7.60021453 51 8.07142683 52 8.07142683 53 8.11660492 54 8.11660492 55 8.18802898 56 8.18802898 57 8.54200923 58 8.54200923 59 8.60793548 60 9.22788629 61 9.59631868 62 9.70377417 63 9.70377417 64 9.72971774 65 9.72971774 66 9.86340304 67 9.93075256 68 10.06578809 69 22.65724593 70 23.36916816 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.00232876 2 0.12563283 3 0.30945382 4 0.40436015 5 0.47048363 6 0.47048363 7 0.62215105 8 0.66777276 9 0.66777276 10 0.95651505 11 1.21699945 12 1.26040948 13 1.68150260 14 1.79067230 15 1.79067230 16 1.96779704 17 1.96779704 18 1.96822054 19 1.96822054 20 2.01051103 21 2.01051103 22 2.21169640 23 2.21169640 24 2.27286058 25 2.48344921 26 2.65515135 27 2.65515135 28 3.10185123 29 3.13862732 30 3.55461627 31 4.43090372 32 4.43090372 33 4.55432213 34 4.55432213 35 4.66032125 36 4.82010339 37 5.77049569 38 5.77049569 39 5.86413143 40 5.94449744 41 5.94449744 42 6.06857590 43 6.06857590 44 6.09833996 45 6.09833996 46 6.23331702 47 6.23331702 48 6.72050895 49 6.72050895 50 7.63908238 51 8.11804075 52 8.11804075 53 8.16325103 54 8.16325103 55 8.23384314 56 8.23384314 57 8.58493770 58 8.58493770 59 8.65243133 60 9.27195186 61 9.65665614 62 9.74919648 63 9.74919648 64 9.77465664 65 9.77465664 66 9.90881798 67 9.97949194 68 10.11784996 69 22.67050467 70 23.38255596 Total CPU time for UHF = 1.386 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.796 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 | 0.642065 | 17.471473 | | 2 | 0.695270 | 18.919253 | | 3 | 0.824125 | 22.425581 | | 4 | 0.824125 | 22.425581 | | 5 | 0.856962 | 23.319127 | | 6 | 0.889969 | 24.217295 | | 7 | 0.979112 | 26.642981 | | 8 | 1.008263 | 27.436245 | | 9 | 1.008263 | 27.436245 | | 10 | 1.084137 | 29.500882 | | 11 | 1.084137 | 29.500882 | | 12 | 1.166696 | 31.747416 | | 13 | 1.231891 | 33.521459 | | 14 | 1.231891 | 33.521459 | | 15 | 1.338838 | 36.431629 | | 16 | 1.517222 | 41.285715 | | 17 | 1.564331 | 42.567619 | | 18 | 1.607781 | 43.749953 | | 19 | 1.774804 | 48.294885 | | 20 | 1.814461 | 49.373988 | ------------------------------------------------------------- *** 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| -16.446602 0.063369| 0.279076 -1.058058| 0.953051 0.975736| -16.180628 -0.969017| | 2| -10.986412 3.418643| -0.019269 -0.658459| 0.965202 0.984410| -11.005010 2.770450| | 3| 6.120695 8.420667| -0.160402 -0.871070| 0.994211 0.972921| 5.961222 7.573185| | 4| 7.226576 11.003200| -0.144657 -1.291757| 0.994173 0.958357| 7.082761 9.765237| | 5| 10.843665 12.802512| -0.396757 -0.704368| 0.987042 0.976061| 10.452049 12.115006| | 6| 10.843665 12.802512| -0.396757 -0.704368| 0.987042 0.976061| 10.452049 12.115006| | 7| 14.282034 16.929592| -0.475829 -0.853631| 0.985264 0.966605| 13.813217 16.104468| | 8| 16.375013 18.171022| -0.378696 -0.721868| 0.987385 0.958022| 16.001094 17.479456| | 9| 16.375013 18.171022| -0.378696 -0.721868| 0.987385 0.958022| 16.001094 17.479456| | 10| 24.350684 26.028100| -0.550938 -0.694931| 0.929622 0.421927| 23.838520 25.734890| | 11| 30.518962 33.116242| -0.885678 -1.138713| 0.687705 0.647146| 29.909877 32.379328| | 12| 32.005961 34.297489| -0.968601 -3.316787| 0.592312 0.163017| 31.432247 33.756797| | 13| 43.519406 45.756016| -0.482297 -0.926270| 0.667293 0.313989| 43.197573 45.465178| | 14| 47.072627 48.726675| -2.095083 -1.279850| 0.120743 0.280487| 46.819660 48.367694| | 15| 47.072627 48.726675| -2.095083 -1.279850| 0.120743 0.280487| 46.819660 48.367694| | 16| 51.562526 53.546485| -1.318126 -1.571961| 0.739824 0.703158| 50.587344 52.441148| | 17| 51.562526 53.546485| -1.318126 -1.571961| 0.739824 0.703158| 50.587344 52.441148| | 18| 51.885123 53.558009| -0.436423 -0.567228| 0.898914 0.888404| 51.492816 53.054081| | 19| 51.885123 53.558009| -0.436423 -0.567228| 0.898914 0.888404| 51.492816 53.054081| | 20| 53.444082 54.708792| -0.373792 -0.442757| 0.901905 0.883400| 53.106957 54.317661| | 21| 53.444082 54.708792| -0.373792 -0.442757| 0.901905 0.883400| 53.106957 54.317661| | 22| 58.939095 60.183324| -0.704106 -0.837612| 0.943988 0.931519| 58.274428 59.403073| | 23| 58.939095 60.183324| -0.704106 -0.837612| 0.943988 0.931519| 58.274428 59.403073| | 24| 59.776744 61.847687| -1.336701 -1.705468| 0.685295 0.528361| 58.860709 60.946583| | 25| 66.155228 67.578095| -1.294222 -1.019797| 0.445074 0.431170| 65.579202 67.138389| | 26| 71.069876 72.250348| -1.845984 -2.106965| 0.326399 0.213405| 70.467350 71.800711| | 27| 71.069876 72.250348| -1.845984 -2.106965| 0.326399 0.213405| 70.467350 71.800711| | 28| 82.219214 84.405671| 1.689842 1.467473| 0.253175 0.262998| 82.647040 84.791614| | 29| 83.628725 85.406400| 0.806208 0.921666| 0.479951 0.374447| 84.015665 85.751514| | 30| 95.215939 96.726035| -1.040062 -0.246707| 0.263567 0.317482| 94.941812 96.647710| | 31| 119.141927 120.571032| -0.507146 -0.511527| 0.797851 0.650835| 118.737300 120.238112| | 32| 119.141927 120.571032| -0.507146 -0.511527| 0.797851 0.650835| 118.737300 120.238112| | 33| 122.601238 123.929417| -0.929363 -0.983431| 0.793742 0.866123| 121.863564 123.077646| | 34| 122.601238 123.929417| -0.929363 -0.983431| 0.793742 0.866123| 121.863564 123.077646| | 35| 125.418216 126.813801| -0.138068 -0.423243| 0.351625 0.258463| 125.369668 126.704408| | 36| 130.014047 131.161694| -0.872696 -0.905646| 0.832080 0.850109| 129.287894 130.391795| | 37| 156.066406 157.023186| -0.203350 -0.069661| 0.835218 0.717395| 155.896564 156.973212| | 38| 156.066406 157.023186| -0.203350 -0.069661| 0.835218 0.717395| 155.896564 156.973212| | 39| 158.589826 159.571144| -0.469893 -0.436906| 0.815533 0.830330| 158.206613 159.208368| | 40| 160.827368 161.758014| -0.278818 -0.029114| 0.528212 0.281433| 160.680093 161.749821| | 41| 160.827368 161.758014| -0.278818 -0.029114| 0.528212 0.281433| 160.680093 161.749821| | 42| 164.236810 165.134361| -0.815998 -0.857051| 0.958096 0.955718| 163.455006 164.315263| | 43| 164.236810 165.134361| -0.815998 -0.857051| 0.958096 0.955718| 163.455006 164.315263| | 44| 165.050656 165.944283| -0.842396 -0.885332| 0.956528 0.953864| 164.244881 165.099796| | 45| 165.050656 165.944283| -0.842396 -0.885332| 0.956528 0.953864| 164.244881 165.099796| | 46| 168.728673 169.617196| -0.831575 -0.851261| 0.888422 0.842230| 167.989884 168.900238| | 47| 168.728673 169.617196| -0.831575 -0.851261| 0.888422 0.842230| 167.989884 168.900238| | 48| 181.967886 182.874363| -4.134149 -3.990565| 0.144720 0.162638| 181.369593 182.225347| | 49| 181.967886 182.874363| -4.134149 -3.990565| 0.144720 0.162638| 181.369593 182.225347| | 50| 206.812371 207.870020| -2.435569 -2.313332| 0.283164 0.324528| 206.122707 207.119279| | 51| 219.634711 220.903141| -2.183823 -2.325767| 0.789912 0.751703| 217.909683 219.154854| | 52| 219.634711 220.903141| -2.183823 -2.325767| 0.789912 0.751703| 217.909683 219.154854| | 53| 220.864070 222.133375| -2.514717 -2.664660| 0.604554 0.558260| 219.343787 220.645802| | 54| 220.864070 222.133375| -2.514717 -2.664660| 0.604554 0.558260| 219.343787 220.645802| | 55| 222.807617 224.054284| -0.774718 -1.602474| 0.149516 0.285885| 222.691785 223.596161| | 56| 222.807617 224.054284| -0.774718 -1.602474| 0.149516 0.285885| 222.691785 223.596161| | 57| 232.439911 233.608054| -2.753291 -3.155915| 0.241733 0.155369| 231.774348 233.117723| | 58| 232.439911 233.608054| -2.753291 -3.155915| 0.241733 0.155369| 231.774348 233.117723| | 59| 234.233855 235.444649| -0.601092 -0.672905| 0.480598 0.491318| 233.944971 235.114038| | 60| 251.103576 252.302661| -2.152229 -2.636558| 0.138433 0.203546| 250.805637 251.766001| | 61| 261.129132 262.770998| -2.598432 -3.114031| 0.767653 0.356650| 259.134437 261.660378| | 62| 264.053145 265.289149| -1.638980 -1.722824| 0.757011 0.772310| 262.812418 263.958594| | 63| 264.053145 265.289149| -1.638980 -1.722824| 0.757011 0.772310| 262.812418 263.958594| | 64| 264.759105 265.981955| -1.834629 -1.980238| 0.661207 0.500514| 263.546036 264.990817| | 65| 264.759105 265.981955| -1.834629 -1.980238| 0.661207 0.500514| 263.546036 264.990817| | 66| 268.396868 269.632671| -1.746396 -1.817817| 0.763679 0.764572| 267.063182 268.242819| | 67| 270.229541 271.555807| -1.728705 -2.078921| 0.358907 0.507562| 269.609097 270.500627| | 68| 273.904045 275.320721| -2.844326 -2.996747| 0.545456 0.485503| 272.352592 273.865790| | 69| 616.535065 616.895854| -0.935147 -0.938303| 0.969412 0.969198| 615.628523 615.986452| | 70| 635.907456 636.271756| -1.472895 -1.458346| 0.738658 0.616205| 634.819491 635.373116| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.969017 eV UG0W0 HOMO-LUMO gap : -0.969017 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.000765 au RPA@UG0W0 correlation energy: -0.029911 au GM@UG0W0 total energy : -1.027890 au GM@UG0W0 correlation energy: -0.057037 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.057625 | -1.568053 | | 2 | 0.025569 | 0.695766 | | 3 | 0.261937 | 7.127674 | | 4 | 0.350458 | 9.536449 | | 5 | 0.394774 | 10.742337 | | 6 | 0.431270 | 11.735465 | | 7 | 0.492695 | 13.406925 | | 8 | 0.492695 | 13.406925 | | 9 | 0.596367 | 16.227977 | | 10 | 0.612227 | 16.659554 | | 11 | 0.612227 | 16.659554 | | 12 | 0.639907 | 17.412756 | | 13 | 0.664722 | 18.088015 | | 14 | 0.778283 | 21.178150 | | 15 | 0.778283 | 21.178150 | | 16 | 0.811135 | 22.072109 | | 17 | 0.913287 | 24.851796 | | 18 | 0.913287 | 24.851796 | | 19 | 1.039728 | 28.292438 | | 20 | 1.181302 | 32.144852 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -1.568053 eV f = 0.0000 = 0.0142 ------------------------------------------------------------- 1A -> 2B = 0.240407 1A -> 4B = 0.190434 2A -> 1B = -0.912553 2A -> 3B = -0.257544 ------------------------------------------------------------- Excitation n. 2: 0.695766 eV f = 0.0000 = 1.9963 ------------------------------------------------------------- 1A -> 1B = -0.676257 1A -> 3B = -0.232153 2A -> 2B = 0.591270 2A -> 4B = 0.360045 ------------------------------------------------------------- Excitation n. 3: 7.127674 eV f = 0.0000 = 0.1597 ------------------------------------------------------------- 1A -> 1B = 0.637533 1A -> 3B = 0.167026 1A -> 7B = 0.108270 2A -> 2B = 0.738370 ------------------------------------------------------------- Excitation n. 4: 9.536449 eV f = 0.0000 = 0.5018 ------------------------------------------------------------- 1A -> 2B = -0.582310 1A -> 4B = -0.366907 2A -> 1B = -0.406822 2A -> 3B = 0.577567 2A -> 7B = -0.120317 ------------------------------------------------------------- Excitation n. 5: 10.742337 eV f = 0.0000 = 0.6174 ------------------------------------------------------------- 1A -> 2B = -0.660192 2A -> 3B = -0.719179 2A -> 7B = -0.201482 ------------------------------------------------------------- Excitation n. 6: 11.735465 eV f = 0.0000 = 0.9282 ------------------------------------------------------------- 1A -> 1B = -0.318113 1A -> 3B = 0.336981 2A -> 2B = 0.292133 2A -> 4B = -0.825507 ------------------------------------------------------------- Excitation n. 7: 13.406925 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.173516 2A -> 5B = 0.880954 2A -> 6B = -0.426040 ------------------------------------------------------------- Excitation n. 8: 13.406925 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = 0.173516 2A -> 5B = -0.426040 2A -> 6B = -0.880954 ------------------------------------------------------------- Excitation n. 9: 16.227977 eV f = 0.0000 = 0.9612 ------------------------------------------------------------- 1A -> 1B = 0.184145 1A -> 3B = -0.879759 1A -> 7B = -0.126093 2A -> 2B = 0.107411 2A -> 4B = -0.397887 ------------------------------------------------------------- Excitation n. 10: 16.659554 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.190968 1A -> 6B = 0.748552 2A -> 8B = 0.125680 2A -> 9B = -0.617929 ------------------------------------------------------------- Excitation n. 11: 16.659554 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.748552 1A -> 6B = 0.190968 2A -> 8B = -0.617929 2A -> 9B = -0.125680 ------------------------------------------------------------- Excitation n. 12: 17.412756 eV f = 0.0000 = 0.9974 ------------------------------------------------------------- 1A -> 2B = -0.380043 1A -> 4B = 0.477693 2A -> 7B = 0.777195 ------------------------------------------------------------- Excitation n. 13: 18.088015 eV f = 0.0000 = 0.8829 ------------------------------------------------------------- 1A -> 2B = -0.149909 1A -> 4B = 0.755622 1A -> 10B = 0.141716 2A -> 3B = 0.253629 2A -> 7B = -0.562025 ------------------------------------------------------------- Excitation n. 14: 21.178150 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.605028 1A -> 6B = -0.182850 2A -> 8B = 0.728510 2A -> 9B = -0.259855 ------------------------------------------------------------- Excitation n. 15: 21.178150 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.182850 1A -> 6B = -0.605028 2A -> 8B = -0.259855 2A -> 9B = -0.728510 ------------------------------------------------------------- Excitation n. 16: 22.072109 eV f = 0.0000 = 0.9661 ------------------------------------------------------------- 1A -> 3B = -0.129495 1A -> 7B = 0.921662 2A -> 10B = -0.337527 ------------------------------------------------------------- Excitation n. 17: 24.851796 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.874722 1A -> 9B = -0.435612 2A -> 5B = -0.174718 ------------------------------------------------------------- Excitation n. 18: 24.851796 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.435612 1A -> 9B = 0.874722 2A -> 6B = 0.174718 ------------------------------------------------------------- Excitation n. 19: 28.292438 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = -0.331229 1A -> 11B = -0.112082 2A -> 10B = -0.926892 ------------------------------------------------------------- Excitation n. 20: 32.144852 eV f = 0.0000 = 0.9975 ------------------------------------------------------------- 1A -> 4B = -0.146550 1A -> 10B = 0.609396 1A -> 12B = 0.241156 2A -> 11B = 0.729918 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 = -0.9708533088 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.468 seconds Total CPU time for QuAcK = 17.814 seconds