210 significant shell pairs computed in 0.000096 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.445361 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 3.8739385572 ------------------ Nuclear repulsion energy = 0.2581352247 ------------------ 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 = 1.124 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8974825449 | -0.4718283018 | 1.000000 | | 2 | -0.9299468977 | -0.4411047732 | 0.036045 | | 3 | -0.9456603790 | -0.4553298522 | 0.045047 | | 4 | -0.9667651371 | -0.4919507862 | 0.048095 | | 5 | -0.9861802895 | -0.5349340970 | 0.039371 | | 6 | -0.9972331659 | -0.5689914558 | 0.025667 | | 7 | -1.0015968155 | -0.5902568705 | 0.014568 | | 8 | -1.0029822436 | -0.6020812132 | 0.007717 | | 9 | -1.0033749028 | -0.6083320732 | 0.003963 | | 10 | -1.0034800960 | -0.6115622142 | 0.002009 | | 11 | -1.0035075067 | -0.6132126288 | 0.001013 | | 12 | -1.0035145519 | -0.6140507465 | 0.000510 | | 13 | -1.0035163503 | -0.6144748778 | 0.000256 | | 14 | -1.0035168078 | -0.6146890724 | 0.000129 | | 15 | -1.0035169240 | -0.6147971139 | 0.000065 | | 16 | -1.0035169535 | -0.6148515715 | 0.000033 | | 17 | -1.0035169610 | -0.6148790086 | 0.000016 | | 18 | -1.0035169629 | -0.6148928286 | 0.000008 | | 19 | -1.0035169633 | -0.6148997885 | 0.000004 | | 20 | -1.0035169635 | -0.6149032933 | 0.000002 | | 21 | -1.0035169635 | -0.6149050581 | 0.000001 | | 22 | -1.0035169635 | -0.6149059467 | 0.000001 | | 23 | -1.0035169635 | -0.6149063942 | 0.000000 | | 24 | -1.0035169635 | -0.6149066194 | 0.000000 | | 25 | -1.0035169635 | -0.6149067329 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.5255362934 au One-electron a energy: -0.7627681467 au One-electron b energy: -0.7627681467 au Kinetic energy: 0.9784859673 au Kinetic a energy: 0.4892429836 au Kinetic b energy: 0.4892429836 au Potential energy: -2.5040222606 au Potential a energy: -1.2520111303 au Potential b energy: -1.2520111303 au ------------------------------------------------- Two-electron energy: 0.2638841052 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.2638841052 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8787908380 au Hartree aa energy: 0.3074533664 au Hartree ab energy: 0.2638841052 au Hartree bb energy: 0.3074533664 au Exchange energy: -0.6149067329 au Exchange a energy: -0.3074533664 au Exchange b energy: -0.3074533664 au ------------------------------------------------- Electronic energy: -1.2616521882 au Nuclear repulsion: 0.2581352247 au UHF energy: -1.0035169635 au ------------------------------------------------- UHF HOMO a energy: -13.575326 eV UHF LUMO a energy: 1.559178 eV UHF HOMOa-LUMOa gap: 15.134504 eV ------------------------------------------------- UHF HOMO b energy: -13.575326 eV UHF LUMO b energy: 1.559178 eV UHF HOMOb-LUMOb gap : 15.134504 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.159747 (exact) : 0.000000 : 0.916127 ------------------------------------------------- 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 0.08045931 -0.74479779 0.03794722 -0.01245768 0.00000000 2 -0.00739701 -0.02163062 0.02103697 0.35980321 0.00000000 3 -0.02215798 0.77836779 -0.34469899 -2.98564742 0.00000000 4 -0.01335335 -0.96838399 -0.24626919 2.13207903 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.07882218 6 0.00000000 0.00000000 0.00000000 0.00000000 0.39332127 7 0.00058463 -0.00654073 -0.09811934 -0.04835097 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.28655061 9 0.00000000 0.00000000 0.00000000 0.00000000 -1.42988245 10 0.00135641 0.02614290 0.35584803 0.16784635 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.14781362 12 0.00000000 0.00000000 0.00000000 0.00000000 0.73758734 13 0.00626527 -0.01363245 -0.17728617 -0.07716532 0.00000000 14 0.00037960 -0.00885991 0.00532321 0.02559046 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019330 17 0.00037960 -0.00885991 0.00532321 0.02559046 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00096457 19 0.00035169 -0.00816128 0.00150107 0.02166312 0.00000000 20 0.00031949 -0.07703411 0.03462423 0.31422160 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 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-0.11953936 3.45647932 -3.58972995 53 -0.01252592 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -0.34772148 -0.30130103 3.49416747 -3.56965402 55 0.00000000 0.48992723 0.13792867 3.22654929 -3.42584664 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00356312 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.48992723 0.13792867 3.22654929 -3.42584664 59 0.01562335 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.54838357 0.28262293 3.19514167 -3.41417618 61 -1.02887601 0.00000000 0.00000000 0.00000000 0.00000000 62 -2.01753775 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -1.36574198 1.96055692 -0.08093677 -0.16542565 64 -0.46012734 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.46049310 0.00000000 0.00000000 0.00000000 0.00000000 67 -4.51135155 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -1.36574198 1.96055692 -0.08093677 -0.16542565 69 -2.01914150 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -3.13443736 4.20591293 -0.09224918 -0.28682271 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49888402 2 0.05729874 3 0.25009750 4 0.34890240 5 0.44306076 6 0.44306076 7 0.50088989 8 0.59777341 9 0.59777341 10 0.83724403 11 1.14144176 12 1.24298779 13 1.68481851 14 1.82317002 15 1.82317002 16 1.89784260 17 1.89784260 18 1.95825611 19 1.95825611 20 2.01290600 21 2.05673394 22 2.05673394 23 2.12274684 24 2.12274684 25 2.14404477 26 2.32086682 27 2.32086682 28 2.87601771 29 3.06611281 30 3.15241469 31 4.33136461 32 4.41624669 33 4.41624669 34 4.51694126 35 4.51694126 36 4.79270327 37 6.02637585 38 6.02637585 39 6.03974054 40 6.05222493 41 6.05222493 42 6.05393791 43 6.05393791 44 6.08470043 45 6.08470043 46 6.08619199 47 6.08619199 48 6.12816644 49 6.12816644 50 6.28668075 51 8.04985854 52 8.04985854 53 8.11351222 54 8.11351222 55 8.11368398 56 8.16805620 57 8.16805620 58 8.30227252 59 8.30227252 60 8.79417835 61 9.62002029 62 9.69130415 63 9.69130415 64 9.69836502 65 9.75958795 66 9.75958795 67 9.76574670 68 9.96450271 69 22.24280224 70 23.07151575 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49888402 2 0.05729874 3 0.25009750 4 0.34890240 5 0.44306076 6 0.44306076 7 0.50088989 8 0.59777341 9 0.59777341 10 0.83724403 11 1.14144176 12 1.24298779 13 1.68481851 14 1.82317002 15 1.82317002 16 1.89784260 17 1.89784260 18 1.95825611 19 1.95825611 20 2.01290600 21 2.05673394 22 2.05673394 23 2.12274684 24 2.12274684 25 2.14404477 26 2.32086682 27 2.32086682 28 2.87601771 29 3.06611281 30 3.15241469 31 4.33136461 32 4.41624669 33 4.41624669 34 4.51694126 35 4.51694126 36 4.79270327 37 6.02637585 38 6.02637585 39 6.03974054 40 6.05222493 41 6.05222493 42 6.05393791 43 6.05393791 44 6.08470043 45 6.08470043 46 6.08619199 47 6.08619199 48 6.12816644 49 6.12816644 50 6.28668075 51 8.04985854 52 8.04985854 53 8.11351222 54 8.11351222 55 8.11368398 56 8.16805620 57 8.16805620 58 8.30227252 59 8.30227252 60 8.79417835 61 9.62002029 62 9.69130415 63 9.69130415 64 9.69836502 65 9.75958795 66 9.75958795 67 9.76574670 68 9.96450271 69 22.24280224 70 23.07151575 Total CPU time for UHF = 2.008 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.559 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 | 0.562775 | 15.313893 | | 2 | 0.578162 | 15.732592 | | 3 | 0.780331 | 21.233891 | | 4 | 0.797288 | 21.695325 | | 5 | 0.851712 | 23.176268 | | 6 | 0.863595 | 23.499630 | | 7 | 0.966011 | 26.286506 | | 8 | 0.966011 | 26.286506 | | 9 | 1.001862 | 27.262057 | | 10 | 1.001862 | 27.262057 | | 11 | 1.027631 | 27.963261 | | 12 | 1.058392 | 28.800318 | | 13 | 1.116205 | 30.373493 | | 14 | 1.116205 | 30.373493 | | 15 | 1.126280 | 30.647642 | | 16 | 1.126280 | 30.647642 | | 17 | 1.357951 | 36.951734 | | 18 | 1.366916 | 37.195667 | | 19 | 1.695904 | 46.147894 | | 20 | 1.712927 | 46.611108 | ------------------------------------------------------------- *** 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| -13.575326 -13.575326| 0.131039 0.131039| 0.955225 0.955225| -13.450154 -13.450154| | 2| 1.559178 1.559178| -0.889032 -0.889032| 0.976098 0.976098| 0.691395 0.691395| | 3| 6.805500 6.805500| -0.188091 -0.188091| 0.992342 0.992342| 6.618849 6.618849| | 4| 9.494118 9.494118| -0.992349 -0.992349| 0.966460 0.966460| 8.535052 8.535052| | 5| 12.056297 12.056297| -0.463440 -0.463440| 0.983855 0.983855| 11.600340 11.600340| | 6| 12.056297 12.056297| -0.463440 -0.463440| 0.983855 0.983855| 11.600340 11.600340| | 7| 13.629908 13.629908| -0.805813 -0.805813| 0.945174 0.945174| 12.868274 12.868274| | 8| 16.266243 16.266243| -0.666046 -0.666046| 0.971027 0.971027| 15.619494 15.619494| | 9| 16.266243 16.266243| -0.666046 -0.666046| 0.971027 0.971027| 15.619494 15.619494| | 10| 22.782571 22.782571| -0.951369 -0.951369| 0.725893 0.725893| 22.091979 22.091979| | 11| 31.060212 31.060212| -0.468932 -0.468932| 0.369330 0.369330| 30.887022 30.887022| | 12| 33.823420 33.823420| -0.770206 -0.770206| 0.533817 0.533817| 33.412272 33.412272| | 13| 45.846247 45.846247| -0.851461 -0.851461| 0.560986 0.560986| 45.368589 45.368589| | 14| 49.610983 49.610983| -0.867773 -0.867773| 0.760402 0.760402| 48.951127 48.951127| | 15| 49.610983 49.610983| -0.867773 -0.867773| 0.760402 0.760402| 48.951127 48.951127| | 16| 51.642927 51.642927| -0.993946 -0.993946| 0.848170 0.848170| 50.799892 50.799892| | 17| 51.642927 51.642927| -0.993946 -0.993946| 0.848170 0.848170| 50.799892 50.799892| | 18| 53.286863 53.286863| -3.467249 -3.467249| 0.064890 0.064890| 53.061872 53.061872| | 19| 53.286863 53.286863| -3.467249 -3.467249| 0.064890 0.064890| 53.061872 53.061872| | 20| 54.773962 54.773962| -1.152377 -1.152377| 0.544777 0.544777| 54.146174 54.146174| | 21| 55.966581 55.966581| -0.659936 -0.659936| 0.942507 0.942507| 55.344587 55.344587| | 22| 55.966581 55.966581| -0.659936 -0.659936| 0.942507 0.942507| 55.344587 55.344587| | 23| 57.762884 57.762884| -0.794070 -0.794070| 0.937896 0.937896| 57.018129 57.018129| | 24| 57.762884 57.762884| -0.794070 -0.794070| 0.937896 0.937896| 57.018129 57.018129| | 25| 58.342430 58.342430| -1.137016 -1.137016| 0.740259 0.740259| 57.500744 57.500744| | 26| 63.154003 63.154003| -1.187413 -1.187413| 0.494522 0.494522| 62.566801 62.566801| | 27| 63.154003 63.154003| -1.187413 -1.187413| 0.494522 0.494522| 62.566801 62.566801| | 28| 78.260428 78.260428| -1.296646 -1.296646| 0.253681 0.253681| 77.931494 77.931494| | 29| 83.433179 83.433179| 0.412231 0.412231| 0.242024 0.242024| 83.532949 83.532949| | 30| 85.781573 85.781573| -0.052704 -0.052704| 0.544668 0.544668| 85.752867 85.752867| | 31| 117.862434 117.862434| -0.893081 -0.893081| 0.506833 0.506833| 117.409792 117.409792| | 32| 120.172193 120.172193| -0.743251 -0.743251| 0.876224 0.876224| 119.520939 119.520939| | 33| 120.172193 120.172193| -0.743251 -0.743251| 0.876224 0.876224| 119.520939 119.520939| | 34| 122.912232 122.912232| -0.955815 -0.955815| 0.757093 0.757093| 122.188592 122.188592| | 35| 122.912232 122.912232| -0.955815 -0.955815| 0.757093 0.757093| 122.188592 122.188592| | 36| 130.416099 130.416099| -1.751083 -1.751083| 0.607584 0.607584| 129.352168 129.352168| | 37| 163.986039 163.986039| -0.835567 -0.835567| 0.942235 0.942235| 163.198739 163.198739| | 38| 163.986039 163.986039| -0.835567 -0.835567| 0.942235 0.942235| 163.198739 163.198739| | 39| 164.349711 164.349711| -0.603398 -0.603398| 0.927012 0.927012| 163.790354 163.790354| | 40| 164.689429 164.689429| -0.968567 -0.968567| 0.948131 0.948131| 163.771100 163.771100| | 41| 164.689429 164.689429| -0.968567 -0.968567| 0.948131 0.948131| 163.771100 163.771100| | 42| 164.736041 164.736041| -0.979339 -0.979339| 0.948848 0.948848| 163.806798 163.806798| | 43| 164.736041 164.736041| -0.979339 -0.979339| 0.948848 0.948848| 163.806798 163.806798| | 44| 165.573132 165.573132| -1.016333 -1.016333| 0.946860 0.946860| 164.610807 164.610807| | 45| 165.573132 165.573132| -1.016333 -1.016333| 0.946860 0.946860| 164.610807 164.610807| | 46| 165.613720 165.613720| -1.014126 -1.014126| 0.945420 0.945420| 164.654945 164.654945| | 47| 165.613720 165.613720| -1.014126 -1.014126| 0.945420 0.945420| 164.654945 164.654945| | 48| 166.755903 166.755903| -1.048727 -1.048727| 0.930113 0.930113| 165.780467 165.780467| | 49| 166.755903 166.755903| -1.048727 -1.048727| 0.930113 0.930113| 165.780467 165.780467| | 50| 171.069297 171.069297| -1.181053 -1.181053| 0.880735 0.880735| 170.029102 170.029102| | 51| 219.047808 219.047808| -2.037503 -2.037503| 0.867176 0.867176| 217.280933 217.280933| | 52| 219.047808 219.047808| -2.037503 -2.037503| 0.867176 0.867176| 217.280933 217.280933| | 53| 220.779913 220.779913| -2.412360 -2.412360| 0.859287 0.859287| 218.707002 218.707002| | 54| 220.779913 220.779913| -2.412360 -2.412360| 0.859287 0.859287| 218.707002 218.707002| | 55| 220.784587 220.784587| -1.580235 -1.580235| 0.780660 0.780660| 219.550960 219.550960| | 56| 222.264130 222.264130| -2.580876 -2.580876| 0.840852 0.840852| 220.093995 220.093995| | 57| 222.264130 222.264130| -2.580876 -2.580876| 0.840852 0.840852| 220.093995 220.093995| | 58| 225.916342 225.916342| -3.303434 -3.303434| 0.658103 0.658103| 223.742342 223.742342| | 59| 225.916342 225.916342| -3.303434 -3.303434| 0.658103 0.658103| 223.742342 223.742342| | 60| 239.301782 239.301782| -2.425066 -2.425066| 0.399675 0.399675| 238.332544 238.332544| | 61| 261.774086 261.774086| -2.921283 -2.921283| 0.547641 0.547641| 260.174272 260.174272| | 62| 263.713818 263.713818| -1.878769 -1.878769| 0.858191 0.858191| 262.101476 262.101476| | 63| 263.713818 263.713818| -1.878769 -1.878769| 0.858191 0.858191| 262.101476 262.101476| | 64| 263.905954 263.905954| -2.766261 -2.766261| 0.690479 0.690479| 261.995908 261.995908| | 65| 265.571915 265.571915| -2.059817 -2.059817| 0.870875 0.870875| 263.778073 263.778073| | 66| 265.571915 265.571915| -2.059817 -2.059817| 0.870875 0.870875| 263.778073 263.778073| | 67| 265.739503 265.739503| -2.253536 -2.253536| 0.867972 0.867972| 263.783498 263.783498| | 68| 271.147930 271.147930| -1.923233 -1.923233| 0.513209 0.513209| 270.160910 270.160910| | 69| 605.257478 605.257478| -0.873686 -0.873686| 0.972512 0.972512| 604.407808 604.407808| | 70| 627.807921 627.807921| -1.841138 -1.841138| 0.183285 0.183285| 627.470469 627.470469| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.450154 eV UG0W0 LUMO energy: 0.691395 eV UG0W0 HOMO-LUMO gap : 14.141549 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.033850 au RPA@UG0W0 correlation energy: -0.030333 au GM@UG0W0 total energy : -1.061036 au GM@UG0W0 correlation energy: -0.057519 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.276589 | 7.526376 | | 2 | 0.297576 | 8.097465 | | 3 | 0.468512 | 12.748856 | | 4 | 0.487130 | 13.255496 | | 5 | 0.572775 | 15.586007 | | 6 | 0.572775 | 15.586007 | | 7 | 0.593061 | 16.138025 | | 8 | 0.596262 | 16.225127 | | 9 | 0.611268 | 16.633437 | | 10 | 0.611268 | 16.633437 | | 11 | 0.645450 | 17.563593 | | 12 | 0.676678 | 18.413335 | | 13 | 0.805031 | 21.905998 | | 14 | 0.805031 | 21.905998 | | 15 | 0.815300 | 22.185456 | | 16 | 0.815300 | 22.185456 | | 17 | 1.018692 | 27.720016 | | 18 | 1.030545 | 28.042553 | | 19 | 1.275274 | 34.701985 | | 20 | 1.281318 | 34.866450 | ------------------------------------------------------------- --------------------------------------------------------------- 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 1.063093 1.130166 0.224207 3 0.000000 0.000000 0.477748 0.228243 0.071290 4 0.000000 -0.000000 0.000000 0.000000 0.000000 5 -0.000000 -0.000000 0.000000 0.000000 0.000000 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 0.288530 0.083249 0.033092 9 -0.041951 1.333970 0.000000 1.781237 0.725875 10 1.333970 0.041951 -0.000000 1.781237 0.725875 11 0.000000 -0.000000 0.794071 0.630549 0.271325 12 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 0.155666 0.033720 0.000000 0.025369 0.013615 14 -0.033720 0.155666 0.000000 0.025369 0.013615 15 0.000000 -0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 -0.000000 0.000000 0.000000 17 -0.000000 0.000000 0.000000 0.000000 0.000000 18 -0.000000 0.000000 -0.227749 0.051870 0.035636 19 0.000000 -0.000000 0.047349 0.002242 0.001906 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 7.526376 eV f = 0.0000 = 0.2595 ------------------------------------------------------------- 1A -> 2A = -0.695999 1A -> 4A = -0.110025 1B -> 2B = -0.695999 1B -> 4B = 0.110025 ------------------------------------------------------------- Excitation n. 2: 8.097465 eV f = 0.2242 = 0.1456 ------------------------------------------------------------- 1A -> 2A = 0.695853 1B -> 2B = -0.695853 ------------------------------------------------------------- Excitation n. 3: 12.748856 eV f = 0.0713 = 1.1264 ------------------------------------------------------------- 1A -> 3A = 0.693848 1B -> 3B = 0.693848 ------------------------------------------------------------- Excitation n. 4: 13.255496 eV f = 0.0000 = 0.9918 ------------------------------------------------------------- 1A -> 3A = 0.702192 1B -> 3B = -0.702192 ------------------------------------------------------------- Excitation n. 5: 15.586007 eV f = 0.0000 = 1.1930 ------------------------------------------------------------- 1A -> 5A = 0.677468 1A -> 6A = -0.136745 1A -> 9A = -0.139564 1B -> 5B = -0.685359 1B -> 8B = -0.122210 ------------------------------------------------------------- Excitation n. 6: 15.586007 eV f = 0.0000 = 1.1930 ------------------------------------------------------------- 1A -> 5A = 0.136745 1A -> 6A = 0.677468 1A -> 8A = -0.139564 1B -> 6B = 0.685359 1B -> 9B = -0.122210 ------------------------------------------------------------- Excitation n. 7: 16.138025 eV f = 0.0000 = 0.9454 ------------------------------------------------------------- 1A -> 2A = 0.111167 1A -> 4A = -0.693004 1B -> 2B = 0.111167 1B -> 4B = 0.693004 ------------------------------------------------------------- Excitation n. 8: 16.225127 eV f = 0.0331 = 0.8478 ------------------------------------------------------------- 1A -> 4A = 0.674430 1A -> 7A = -0.164804 1B -> 4B = 0.674430 1B -> 7B = -0.164804 ------------------------------------------------------------- Excitation n. 9: 16.633437 eV f = 0.7259 = 0.8337 ------------------------------------------------------------- 1A -> 5A = 0.663585 1A -> 6A = -0.154828 1A -> 9A = -0.175965 1B -> 5B = 0.672771 1B -> 6B = 0.108143 1B -> 8B = 0.152521 1B -> 9B = -0.109756 ------------------------------------------------------------- Excitation n. 10: 16.633437 eV f = 0.7259 = 0.8337 ------------------------------------------------------------- 1A -> 5A = 0.154828 1A -> 6A = 0.663585 1A -> 8A = -0.175965 1B -> 5B = 0.108143 1B -> 6B = -0.672771 1B -> 8B = 0.109756 1B -> 9B = 0.152521 ------------------------------------------------------------- Excitation n. 11: 17.563593 eV f = 0.2713 = 1.1538 ------------------------------------------------------------- 1A -> 4A = -0.179733 1A -> 7A = -0.670237 1A -> 10A = -0.103774 1B -> 4B = -0.179733 1B -> 7B = -0.670237 1B -> 10B = 0.103774 ------------------------------------------------------------- Excitation n. 12: 18.413335 eV f = 0.0000 = 0.7166 ------------------------------------------------------------- 1A -> 7A = -0.694671 1A -> 10A = -0.107102 1B -> 7B = 0.694671 1B -> 10B = -0.107102 ------------------------------------------------------------- Excitation n. 13: 21.905998 eV f = 0.0136 = 1.1653 ------------------------------------------------------------- 1A -> 6A = -0.172671 1A -> 8A = -0.584036 1A -> 9A = -0.350341 1B -> 6B = 0.177503 1B -> 8B = 0.491233 1B -> 9B = 0.471729 ------------------------------------------------------------- Excitation n. 14: 21.905998 eV f = 0.0136 = 1.1653 ------------------------------------------------------------- 1A -> 5A = -0.172671 1A -> 8A = 0.350341 1A -> 9A = -0.584036 1B -> 5B = -0.177503 1B -> 8B = 0.471729 1B -> 9B = -0.491233 ------------------------------------------------------------- Excitation n. 15: 22.185456 eV f = 0.0000 = 0.8077 ------------------------------------------------------------- 1A -> 6A = -0.146738 1A -> 8A = -0.691046 1B -> 6B = -0.145237 1B -> 8B = -0.193262 1B -> 9B = -0.663589 ------------------------------------------------------------- Excitation n. 16: 22.185456 eV f = 0.0000 = 0.8077 ------------------------------------------------------------- 1A -> 5A = -0.146738 1A -> 9A = -0.691046 1B -> 5B = 0.145237 1B -> 8B = -0.663589 1B -> 9B = 0.193262 ------------------------------------------------------------- Excitation n. 17: 27.720016 eV f = 0.0000 = 1.2538 ------------------------------------------------------------- 1A -> 7A = -0.103621 1A -> 10A = 0.694584 1B -> 7B = 0.103621 1B -> 10B = 0.694584 ------------------------------------------------------------- Excitation n. 18: 28.042553 eV f = 0.0356 = 0.7461 ------------------------------------------------------------- 1A -> 7A = -0.100900 1A -> 10A = 0.695767 1B -> 7B = -0.100900 1B -> 10B = -0.695767 ------------------------------------------------------------- Excitation n. 19: 34.701985 eV f = 0.0019 = 1.0828 ------------------------------------------------------------- 1A -> 11A = -0.698002 1B -> 11B = 0.698002 ------------------------------------------------------------- Excitation n. 20: 34.866450 eV f = 0.0000 = 0.9655 ------------------------------------------------------------- 1A -> 11A = 0.688538 1A -> 12A = 0.147678 1B -> 11B = 0.688538 1B -> 12B = -0.147678 Thomas-Reiche-Kuhn sum rule = 2.116436 ------------------------------------------------------------------------------- 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 = -1.0035169635 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.515 seconds Total CPU time for QuAcK = 19.208 seconds