210 significant shell pairs computed in 0.000106 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.599833 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 1.9842124317 ------------------ Nuclear repulsion energy = 0.5039782959 ------------------ 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 = 1.208 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0441996663 | -0.6675542760 | 1.000000 | | 2 | -1.0899069942 | -0.5897011019 | 0.020170 | | 3 | -1.0919650006 | -0.5735415507 | 0.007390 | | 4 | -1.0922704248 | -0.5696607818 | 0.005509 | | 5 | -1.0924479015 | -0.5684007725 | 0.004671 | | 6 | -1.0925835013 | -0.5677903383 | 0.004096 | | 7 | -1.0926898633 | -0.5673940912 | 0.003624 | | 8 | -1.0927736870 | -0.5671005882 | 0.003217 | | 9 | -1.0928399129 | -0.5668727637 | 0.002860 | | 10 | -1.0928923332 | -0.5666931230 | 0.002545 | | 11 | -1.0929338872 | -0.5665506960 | 0.002266 | | 12 | -1.0929668659 | -0.5664375295 | 0.002019 | | 13 | -1.0929930635 | -0.5663475202 | 0.001800 | | 14 | -1.0930138897 | -0.5662758872 | 0.001605 | | 15 | -1.0930304556 | -0.5662188560 | 0.001431 | | 16 | -1.0930436389 | -0.5661734367 | 0.001277 | | 17 | -1.0930541341 | -0.5661372568 | 0.001139 | | 18 | -1.0930624920 | -0.5661084316 | 0.001017 | | 19 | -1.0930691493 | -0.5660854627 | 0.000907 | | 20 | -1.0930744530 | -0.5660671583 | 0.000810 | | 21 | -1.0930786791 | -0.5660525699 | 0.000723 | | 22 | -1.0930820468 | -0.5660409421 | 0.000645 | | 23 | -1.0930847308 | -0.5660316737 | 0.000576 | | 24 | -1.0930868701 | -0.5660242855 | 0.000514 | | 25 | -1.0930885752 | -0.5660183959 | 0.000459 | | 26 | -1.0930899344 | -0.5660137009 | 0.000410 | | 27 | -1.0930910180 | -0.5660099579 | 0.000366 | | 28 | -1.0930918817 | -0.5660069740 | 0.000327 | | 29 | -1.0930925703 | -0.5660045951 | 0.000292 | | 30 | -1.0930931192 | -0.5660026986 | 0.000260 | | 31 | -1.0930935569 | -0.5660011866 | 0.000233 | | 32 | -1.0930939058 | -0.5659999812 | 0.000208 | | 33 | -1.0930941839 | -0.5659990201 | 0.000185 | | 34 | -1.0930944057 | -0.5659982539 | 0.000166 | | 35 | -1.0930945825 | -0.5659976430 | 0.000148 | | 36 | -1.0930947234 | -0.5659971560 | 0.000132 | | 37 | -1.0930948358 | -0.5659967677 | 0.000118 | | 38 | -1.0930949254 | -0.5659964581 | 0.000105 | | 39 | -1.0930949968 | -0.5659962113 | 0.000094 | | 40 | -1.0930950538 | -0.5659960146 | 0.000084 | | 41 | -1.0930950992 | -0.5659958577 | 0.000075 | | 42 | -1.0930951354 | -0.5659957326 | 0.000067 | | 43 | -1.0930951643 | -0.5659956329 | 0.000060 | | 44 | -1.0930951873 | -0.5659955534 | 0.000053 | | 45 | -1.0930952056 | -0.5659954900 | 0.000048 | | 46 | -1.0930952202 | -0.5659954394 | 0.000043 | | 47 | -1.0930952319 | -0.5659953991 | 0.000038 | | 48 | -1.0930952412 | -0.5659953670 | 0.000034 | | 49 | -1.0930952486 | -0.5659953414 | 0.000030 | | 50 | -1.0930952545 | -0.5659953210 | 0.000027 | | 51 | -1.0930952592 | -0.5659953047 | 0.000024 | | 52 | -1.0930952630 | -0.5659952917 | 0.000022 | | 53 | -1.0930952660 | -0.5659952814 | 0.000019 | | 54 | -1.0930952684 | -0.5659952731 | 0.000017 | | 55 | -1.0930952703 | -0.5659952666 | 0.000015 | | 56 | -1.0930952718 | -0.5659952613 | 0.000014 | | 57 | -1.0930952730 | -0.5659952571 | 0.000012 | | 58 | -1.0930952740 | -0.5659952538 | 0.000011 | | 59 | -1.0930952747 | -0.5659952511 | 0.000010 | | 60 | -1.0930952754 | -0.5659952490 | 0.000009 | | 61 | -1.0930952758 | -0.5659952473 | 0.000008 | | 62 | -1.0930952762 | -0.5659952460 | 0.000007 | | 63 | -1.0930952765 | -0.5659952449 | 0.000006 | | 64 | -1.0930952768 | -0.5659952440 | 0.000006 | | 65 | -1.0930952770 | -0.5659952434 | 0.000005 | | 66 | -1.0930952771 | -0.5659952428 | 0.000004 | | 67 | -1.0930952773 | -0.5659952424 | 0.000004 | | 68 | -1.0930952774 | -0.5659952420 | 0.000004 | | 69 | -1.0930952775 | -0.5659952418 | 0.000003 | | 70 | -1.0930952775 | -0.5659952415 | 0.000003 | | 71 | -1.0930952776 | -0.5659952414 | 0.000003 | | 72 | -1.0930952776 | -0.5659952412 | 0.000002 | | 73 | -1.0930952776 | -0.5659952411 | 0.000002 | | 74 | -1.0930952777 | -0.5659952410 | 0.000002 | | 75 | -1.0930952777 | -0.5659952410 | 0.000002 | | 76 | -1.0930952777 | -0.5659952409 | 0.000001 | | 77 | -1.0930952777 | -0.5659952409 | 0.000001 | | 78 | -1.0930952777 | -0.5659952408 | 0.000001 | | 79 | -1.0930952777 | -0.5659952408 | 0.000001 | | 80 | -1.0930952777 | -0.5659952408 | 0.000001 | | 81 | -1.0930952777 | -0.5659952408 | 0.000001 | | 82 | -1.0930952778 | -0.5659952407 | 0.000001 | | 83 | -1.0930952778 | -0.5659952407 | 0.000001 | | 84 | -1.0930952778 | -0.5659952407 | 0.000001 | | 85 | -1.0930952778 | -0.5659952407 | 0.000001 | | 86 | -1.0930952778 | -0.5659952407 | 0.000000 | | 87 | -1.0930952778 | -0.5659952407 | 0.000000 | | 88 | -1.0930952778 | -0.5659952407 | 0.000000 | | 89 | -1.0930952778 | -0.5659952407 | 0.000000 | | 90 | -1.0930952778 | -0.5659952407 | 0.000000 | | 91 | -1.0930952778 | -0.5659952407 | 0.000000 | | 92 | -1.0930952778 | -0.5659952407 | 0.000000 | | 93 | -1.0930952778 | -0.5659952407 | 0.000000 | | 94 | -1.0930952778 | -0.5659952407 | 0.000000 | | 95 | -1.0930952778 | -0.5659952407 | 0.000000 | | 96 | -1.0930952778 | -0.5659952407 | 0.000000 | | 97 | -1.0930952778 | -0.5659952407 | 0.000000 | | 98 | -1.0930952778 | -0.5659952407 | 0.000000 | | 99 | -1.0930952778 | -0.5659952407 | 0.000000 | | 100 | -1.0930952778 | -0.5659952407 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.1630688143 au One-electron a energy: -1.0815344072 au One-electron b energy: -1.0815344072 au Kinetic energy: 0.8915150045 au Kinetic a energy: 0.4457575022 au Kinetic b energy: 0.4457575022 au Potential energy: -3.0545838188 au Potential a energy: -1.5272919094 au Potential b energy: -1.5272919094 au ------------------------------------------------- Two-electron energy: 0.5659952407 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.5659952407 au Two-electron bb energy: 0.0000000000 au Hartree energy: 1.1319904814 au Hartree aa energy: 0.2829976203 au Hartree ab energy: 0.5659952407 au Hartree bb energy: 0.2829976203 au Exchange energy: -0.5659952407 au Exchange a energy: -0.2829976203 au Exchange b energy: -0.2829976203 au ------------------------------------------------- Electronic energy: -1.5970735737 au Nuclear repulsion: 0.5039782959 au UHF energy: -1.0930952778 au ------------------------------------------------- UHF HOMO a energy: -14.028535 eV UHF LUMO a energy: 2.776149 eV UHF HOMOa-LUMOa gap: 16.804684 eV ------------------------------------------------- UHF HOMO b energy: -14.028535 eV UHF LUMO b energy: 2.776149 eV UHF HOMOb-LUMOb gap : 16.804684 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.000000 (exact) : 0.000000 : 0.000000 ------------------------------------------------- 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 0.71022419 0.49626788 -0.09788983 -0.21521230 0.00000000 2 -0.02900075 0.07669122 -0.19667968 0.34962699 0.00000000 3 -0.07978020 -0.54444533 1.70771058 -1.92781679 0.00000000 4 -0.06905153 1.68216068 -1.12725176 2.66225495 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.46403925 6 0.00000000 0.00000000 0.00000000 0.00000000 0.09015838 7 0.00555529 0.02399732 0.01456943 0.11583544 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -1.66457775 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.32341151 10 -0.00049053 -0.09145187 -0.03332176 -0.35064928 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.84949507 12 0.00000000 0.00000000 0.00000000 0.00000000 0.16504875 13 0.02458884 0.06905851 0.01785723 0.51487411 0.00000000 14 0.00108809 0.00489056 -0.01595544 0.01228068 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00471440 17 0.00108809 0.00489056 -0.01595544 0.01228068 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00091596 19 0.00203184 0.00782315 -0.01686303 0.02293252 0.00000000 20 -0.00041574 0.06269655 -0.20427261 0.21043583 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00657087 23 -0.00041574 0.06269655 -0.20427261 0.21043583 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00127666 25 0.00435436 0.10085063 -0.18026167 0.35432972 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.67335502 27 0.00000000 0.00000000 0.00000000 0.00000000 0.05850736 28 0.00186183 0.01694133 0.00725809 0.07136449 0.00000000 29 0.00000000 0.00000000 0.00000000 0.00000000 0.30113352 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.30522056 32 0.00000000 0.00000000 0.00000000 0.00000000 0.13082643 33 0.00186183 0.01694133 0.00725809 0.07136449 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 0.05930143 35 0.00482028 0.05322692 0.01900926 0.21325103 0.00000000 36 0.71022642 -0.49626656 -0.09788976 0.21521214 0.00000000 37 -0.02900063 -0.07669117 -0.19668007 -0.34962631 0.00000000 38 -0.07977979 0.54444322 1.70771363 1.92781316 0.00000000 39 -0.06905121 -1.68215916 -1.12725788 -2.66225321 0.00000000 40 0.00000000 0.00000000 0.00000000 0.00000000 0.46403955 41 0.00000000 0.00000000 0.00000000 0.00000000 0.09015844 42 -0.00555527 0.02399724 -0.01456928 0.11583564 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -1.66457877 44 0.00000000 0.00000000 0.00000000 0.00000000 -0.32341171 45 0.00049052 -0.09145160 0.03332127 -0.35064990 0.00000000 46 0.00000000 0.00000000 0.00000000 0.00000000 0.84949602 47 0.00000000 0.00000000 0.00000000 0.00000000 0.16504894 48 -0.02458881 0.06905819 -0.01785669 0.51487462 0.00000000 49 0.00108809 -0.00489054 -0.01595547 -0.01228065 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00471439 52 0.00108809 -0.00489054 -0.01595547 -0.01228065 0.00000000 53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00091596 54 0.00203184 -0.00782312 -0.01686307 -0.02293249 0.00000000 55 -0.00041574 -0.06269634 -0.20427292 -0.21043533 0.00000000 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00657085 58 -0.00041574 -0.06269634 -0.20427292 -0.21043533 0.00000000 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00127665 60 0.00435437 -0.10085043 -0.18026218 -0.35432931 0.00000000 61 0.00000000 0.00000000 0.00000000 0.00000000 0.67335544 62 0.00000000 0.00000000 0.00000000 0.00000000 0.05850739 63 -0.00186182 0.01694128 -0.00725800 0.07136461 0.00000000 64 0.00000000 0.00000000 0.00000000 0.00000000 0.30113371 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.30522075 67 0.00000000 0.00000000 0.00000000 0.00000000 0.13082651 68 -0.00186182 0.01694128 -0.00725800 0.07136461 0.00000000 69 0.00000000 0.00000000 0.00000000 0.00000000 0.05930147 70 -0.00482027 0.05322680 -0.01900896 0.21325130 0.00000000 6 7 8 9 10 1 0.00000000 -0.17808627 0.00000000 0.00000000 0.31498692 2 0.00000000 -0.10149537 0.00000000 0.00000000 0.09991618 3 0.00000000 1.14862854 0.00000000 0.00000000 6.36536911 4 0.00000000 -0.41683181 0.00000000 0.00000000 1.02034804 5 0.09015838 0.00000000 -0.63777789 -0.13525821 0.00000000 6 -0.46403925 0.00000000 -0.13525821 0.63777789 0.00000000 7 0.00000000 -0.64682047 0.00000000 0.00000000 0.41993199 8 -0.32341151 0.00000000 2.34431815 0.49717665 0.00000000 9 1.66457775 0.00000000 0.49717665 -2.34431815 0.00000000 10 0.00000000 2.31743988 0.00000000 0.00000000 -1.37001424 11 0.16504875 0.00000000 -1.62245401 -0.34408565 0.00000000 12 -0.84949507 0.00000000 -0.34408565 1.62245401 0.00000000 13 0.00000000 -1.33701617 0.00000000 0.00000000 5.05749327 14 0.00000000 -0.00651686 0.00000000 0.00000000 0.01097255 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00091596 0.00000000 0.00782551 0.00165961 0.00000000 17 0.00000000 -0.00651686 0.00000000 0.00000000 0.01097255 18 -0.00471440 0.00000000 0.00165961 -0.00782551 0.00000000 19 0.00000000 0.00805177 0.00000000 0.00000000 0.00031065 20 0.00000000 -0.05156944 0.00000000 0.00000000 -0.15731652 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 -0.00127666 0.00000000 -0.03255361 -0.00690388 0.00000000 23 0.00000000 -0.05156944 0.00000000 0.00000000 -0.15731652 24 0.00657087 0.00000000 -0.00690388 0.03255361 0.00000000 25 0.00000000 -0.09794742 0.00000000 0.00000000 0.72333879 26 0.13082643 0.00000000 -0.92308817 -0.19576604 0.00000000 27 -0.30113352 0.00000000 -0.08754923 0.41281758 0.00000000 28 0.00000000 -0.42264373 0.00000000 0.00000000 0.25849618 29 0.05850736 0.00000000 -0.41281758 -0.08754923 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.05930143 0.00000000 -0.41857067 -0.08876933 0.00000000 32 -0.67335502 0.00000000 -0.19576604 0.92308817 0.00000000 33 0.00000000 -0.42264373 0.00000000 0.00000000 0.25849618 34 -0.30522056 0.00000000 -0.08876933 0.41857067 0.00000000 35 0.00000000 -0.92736837 0.00000000 0.00000000 0.77691702 36 0.00000000 -0.17808655 0.00000000 0.00000000 -0.31498906 37 0.00000000 -0.10149525 0.00000000 0.00000000 -0.09991735 38 0.00000000 1.14862662 0.00000000 0.00000000 -6.36536399 39 0.00000000 -0.41683148 0.00000000 0.00000000 -1.02034844 40 0.09015844 0.00000000 0.63777743 0.13525811 0.00000000 41 -0.46403955 0.00000000 0.13525811 -0.63777743 0.00000000 42 0.00000000 0.64682049 0.00000000 0.00000000 0.41993151 43 -0.32341171 0.00000000 -2.34431644 -0.49717628 0.00000000 44 1.66457877 0.00000000 -0.49717628 2.34431644 0.00000000 45 0.00000000 -2.31743992 0.00000000 0.00000000 -1.37001249 46 0.16504894 0.00000000 1.62245333 0.34408551 0.00000000 47 -0.84949602 0.00000000 0.34408551 -1.62245333 0.00000000 48 0.00000000 1.33701700 0.00000000 0.00000000 5.05749248 49 0.00000000 -0.00651686 0.00000000 0.00000000 -0.01097259 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.00091596 0.00000000 0.00782551 0.00165961 0.00000000 52 0.00000000 -0.00651686 0.00000000 0.00000000 -0.01097259 53 0.00471439 0.00000000 0.00165961 -0.00782551 0.00000000 54 0.00000000 0.00805178 0.00000000 0.00000000 -0.00031072 55 0.00000000 -0.05156934 0.00000000 0.00000000 0.15731566 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00127665 0.00000000 -0.03255359 -0.00690388 0.00000000 58 0.00000000 -0.05156934 0.00000000 0.00000000 0.15731566 59 -0.00657085 0.00000000 -0.00690388 0.03255359 0.00000000 60 0.00000000 -0.09794738 0.00000000 0.00000000 -0.72333949 61 0.13082651 0.00000000 0.92308750 0.19576590 0.00000000 62 -0.30113371 0.00000000 0.08754917 -0.41281728 0.00000000 63 0.00000000 0.42264374 0.00000000 0.00000000 0.25849587 64 0.05850739 0.00000000 0.41281728 0.08754917 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.05930147 0.00000000 0.41857036 0.08876927 0.00000000 67 -0.67335544 0.00000000 0.19576590 -0.92308750 0.00000000 68 0.00000000 0.42264374 0.00000000 0.00000000 0.25849587 69 -0.30522075 0.00000000 0.08876927 -0.41857036 0.00000000 70 0.00000000 0.92736841 0.00000000 0.00000000 0.77691632 11 12 13 14 15 1 1.94101213 -1.91107488 0.00000000 0.00000000 0.41516078 2 0.93435437 -1.36896339 0.00000000 0.00000000 0.28863586 3 -4.35104523 8.21550292 0.00000000 0.00000000 -1.27085498 4 0.27970049 -1.10078009 0.00000000 0.00000000 0.18264309 5 0.00000000 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43 0.00000000 -4.82842768 -3.71944502 0.00000000 2.15486483 44 0.00000000 -3.71944502 4.82842768 0.00000000 4.33012537 45 3.88675823 0.00000000 0.00000000 27.24633794 -0.00000000 46 0.00000000 0.32746679 0.25225494 0.00000000 -0.23021432 47 0.00000000 0.25225494 -0.32746679 0.00000000 -0.46260761 48 -0.21698393 0.00000000 0.00000000 0.55082117 0.00000000 49 0.43073213 0.00000000 0.00000000 0.24052218 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.07098675 0.05468267 0.00000000 0.17374145 52 0.43073213 0.00000000 0.00000000 0.24052218 0.00000000 53 0.00000000 0.05468267 -0.07098675 0.00000000 0.34912736 54 0.36874109 0.00000000 0.00000000 0.26871839 0.00000000 55 -0.56272654 0.00000000 0.00000000 -0.49586655 0.00000000 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 -0.04229159 -0.03257815 0.00000000 0.13657325 58 -0.56272654 0.00000000 0.00000000 -0.49586655 0.00000000 59 0.00000000 -0.03257815 0.04229159 0.00000000 0.27443916 60 -0.89441911 0.00000000 0.00000000 -5.55673278 0.00000000 61 0.00000000 2.74917420 2.11774991 0.00000000 -1.15811264 62 0.00000000 0.94708655 -1.22946808 0.00000000 -1.04074956 63 -1.10859658 0.00000000 0.00000000 -5.11517552 0.00000000 64 0.00000000 1.22946808 0.94708655 0.00000000 -0.51792372 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 1.20163536 0.92564639 0.00000000 -0.86055322 67 0.00000000 2.11774991 -2.74917420 0.00000000 -2.32718677 68 -1.10859658 0.00000000 0.00000000 -5.11517552 0.00000000 69 0.00000000 0.92564639 -1.20163536 0.00000000 -1.72925153 70 -1.82577990 0.00000000 0.00000000 -9.52865314 0.00000000 66 67 68 69 70 1 0.00000000 3.27835684 0.37910406 -54.49517100 -60.28549975 2 0.00000000 -1.26000164 1.61801284 26.67423428 28.76998760 3 0.00000000 -2.19880099 0.81435537 31.76112633 38.09045118 4 0.00000000 -0.84740280 0.26183753 15.46733171 16.75799856 5 0.59754962 0.00000000 0.00000000 0.00000000 0.00000000 6 -0.29736752 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00000000 -0.22990566 -2.02223018 -0.07968198 1.14576600 8 -4.33012354 0.00000000 0.00000000 0.00000000 0.00000000 9 2.15486392 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00000000 -2.70633862 8.91256483 0.06265666 -3.67974286 11 0.46260748 0.00000000 0.00000000 0.00000000 0.00000000 12 -0.23021426 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00000000 0.48774344 1.70427740 -0.05476418 1.71419708 14 0.00000000 -0.01987051 0.25920361 -3.51915355 -3.83048140 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.34912736 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00000000 -0.01987051 0.25920361 -3.51915355 -3.83048140 18 -0.17374145 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00000000 -0.53522949 1.71748710 -3.61463682 -3.21222800 20 0.00000000 0.05392211 0.46500884 -3.23238740 -3.80536082 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.27443915 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00000000 0.05392211 0.46500884 -3.23238740 -3.80536082 24 -0.13657325 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00000000 0.96466626 4.18476504 -3.30775032 -3.01889067 26 2.32718572 0.00000000 0.00000000 0.00000000 0.00000000 27 -0.51792349 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00000000 0.42028314 -1.34608891 0.03036599 0.72886703 29 1.04074910 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 1.72925108 0.00000000 0.00000000 0.00000000 0.00000000 32 -1.15811212 0.00000000 0.00000000 0.00000000 0.00000000 33 0.00000000 0.42028314 -1.34608891 0.03036599 0.72886703 34 -0.86055299 0.00000000 0.00000000 0.00000000 0.00000000 35 0.00000000 2.18063103 -0.47686995 0.00386335 2.58582336 36 0.00000000 3.27835727 -0.37910384 -54.49517035 60.28550036 37 0.00000000 -1.26000171 -1.61801288 26.67423397 -28.76998790 38 0.00000000 -2.19880124 -0.81435549 31.76112591 -38.09045154 39 0.00000000 -0.84740289 -0.26183759 15.46733153 -16.75799873 40 -0.59754987 0.00000000 0.00000000 0.00000000 0.00000000 41 0.29736765 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 0.22990561 -2.02223017 0.07968200 1.14576599 43 4.33012537 0.00000000 0.00000000 0.00000000 0.00000000 44 -2.15486483 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 2.70633904 8.91256478 -0.06265671 -3.67974286 46 -0.46260761 0.00000000 0.00000000 0.00000000 0.00000000 47 0.23021432 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 -0.48774351 1.70427740 0.05476420 1.71419708 49 0.00000000 -0.01987053 -0.25920362 -3.51915350 3.83048144 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.34912736 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 -0.01987053 -0.25920362 -3.51915350 3.83048144 53 -0.17374145 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -0.53522950 -1.71748712 -3.61463678 3.21222804 55 0.00000000 0.05392214 -0.46500883 -3.23238736 3.80536085 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.27443916 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.05392214 -0.46500883 -3.23238736 3.80536085 59 -0.13657325 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.96466633 -4.18476502 -3.30775029 3.01889070 61 -2.32718677 0.00000000 0.00000000 0.00000000 0.00000000 62 0.51792372 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -0.42028325 -1.34608890 -0.03036598 0.72886703 64 -1.04074956 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -1.72925153 0.00000000 0.00000000 0.00000000 0.00000000 67 1.15811264 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -0.42028325 -1.34608890 -0.03036598 0.72886703 69 0.86055322 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -2.18063131 -0.47686992 -0.00386332 2.58582336 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.51553917 2 0.10202158 3 0.22692988 4 0.39820710 5 0.44265454 6 0.44265454 7 0.68729838 8 0.71740377 9 0.71740377 10 1.02399898 11 1.11140179 12 1.26542445 13 1.71289612 14 1.71289612 15 1.87953473 16 1.91916391 17 1.91916391 18 2.08937420 19 2.08937420 20 2.24806183 21 2.24806183 22 2.41030092 23 2.41030092 24 2.45277020 25 2.94700832 26 3.10990819 27 3.10990819 28 3.19999812 29 3.26382711 30 4.31178340 31 4.39138870 32 4.39138870 33 4.52202695 34 4.64426713 35 4.64426713 36 5.66616307 37 5.66616307 38 5.81810495 39 5.85626680 40 5.85626680 41 6.33184219 42 6.33184219 43 6.34455088 44 6.34455088 45 7.34243589 46 7.34243589 47 7.49165351 48 8.09916018 49 8.09916018 50 8.15122471 51 8.15122471 52 8.29725726 53 8.29725726 54 8.42895188 55 8.42895188 56 8.74016273 57 8.93433022 58 9.37450212 59 9.37450212 60 9.51215423 61 9.72885584 62 9.73686445 63 9.73686445 64 10.03494711 65 10.06065983 66 10.06065983 67 10.72811871 68 12.82370547 69 22.50851381 70 26.12648502 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.51553917 2 0.10202158 3 0.22692988 4 0.39820710 5 0.44265454 6 0.44265454 7 0.68729838 8 0.71740377 9 0.71740377 10 1.02399898 11 1.11140179 12 1.26542445 13 1.71289612 14 1.71289612 15 1.87953473 16 1.91916391 17 1.91916391 18 2.08937420 19 2.08937420 20 2.24806183 21 2.24806183 22 2.41030092 23 2.41030092 24 2.45277020 25 2.94700832 26 3.10990819 27 3.10990819 28 3.19999812 29 3.26382711 30 4.31178340 31 4.39138870 32 4.39138870 33 4.52202695 34 4.64426713 35 4.64426713 36 5.66616307 37 5.66616307 38 5.81810495 39 5.85626680 40 5.85626680 41 6.33184219 42 6.33184219 43 6.34455088 44 6.34455088 45 7.34243589 46 7.34243589 47 7.49165351 48 8.09916018 49 8.09916018 50 8.15122471 51 8.15122471 52 8.29725726 53 8.29725726 54 8.42895188 55 8.42895188 56 8.74016273 57 8.93433022 58 9.37450212 59 9.37450212 60 9.51215423 61 9.72885584 62 9.73686445 63 9.73686445 64 10.03494711 65 10.06065983 66 10.06065983 67 10.72811871 68 12.82370547 69 22.50851381 70 26.12648502 Total CPU time for UHF = 8.729 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 16.000 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 | 0.617561 | 16.804684 | | 2 | 0.686701 | 18.686075 | | 3 | 0.742469 | 20.203612 | | 4 | 0.802653 | 21.841296 | | 5 | 0.913746 | 24.864302 | | 6 | 0.958194 | 26.073779 | | 7 | 0.958194 | 26.073779 | | 8 | 1.059230 | 28.823124 | | 9 | 1.061513 | 28.885249 | | 10 | 1.061513 | 28.885249 | | 11 | 1.202838 | 32.730877 | | 12 | 1.232943 | 33.550086 | | 13 | 1.232943 | 33.550086 | | 14 | 1.258968 | 34.258259 | | 15 | 1.271502 | 34.599322 | | 16 | 1.271502 | 34.599322 | | 17 | 1.539538 | 41.892967 | | 18 | 1.575040 | 42.859028 | | 19 | 1.626941 | 44.271318 | | 20 | 1.725124 | 46.943010 | ------------------------------------------------------------- *** 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| -14.028535 -14.028535| -0.615677 -0.615677| 0.952078 0.952078| -14.614708 -14.614708| | 2| 2.776149 2.776149| -0.377377 -0.377377| 0.983170 0.983170| 2.405123 2.405123| | 3| 6.175077 6.175077| -0.312564 -0.312564| 0.990494 0.990494| 5.865484 5.865484| | 4| 10.835767 10.835767| -0.809478 -0.809478| 0.967610 0.967610| 10.052509 10.052509| | 5| 12.045243 12.045243| -0.650571 -0.650571| 0.981025 0.981025| 11.407018 11.407018| | 6| 12.045243 12.045243| -0.650571 -0.650571| 0.981025 0.981025| 11.407018 11.407018| | 7| 18.702342 18.702342| -1.327457 -1.327457| 0.825274 0.825274| 17.606826 17.606826| | 8| 19.521551 19.521551| -0.847404 -0.847404| 0.959828 0.959828| 18.708189 18.708189| | 9| 19.521551 19.521551| -0.847404 -0.847404| 0.959828 0.959828| 18.708189 18.708189| | 10| 27.864432 27.864432| -0.924505 -0.924505| 0.916320 0.916320| 27.017289 27.017289| | 11| 30.242783 30.242783| -1.310137 -1.310137| 0.761382 0.761382| 29.245269 29.245269| | 12| 34.433953 34.433953| -2.901760 -2.901760| 0.181962 0.181962| 33.905944 33.905944| | 13| 46.610278 46.610278| -0.515389 -0.515389| 0.282568 0.282568| 46.464645 46.464645| | 14| 46.610278 46.610278| -0.515389 -0.515389| 0.282568 0.282568| 46.464645 46.464645| | 15| 51.144745 51.144745| -1.789354 -1.789354| 0.675331 0.675331| 49.936339 49.936339| | 16| 52.223110 52.223110| -1.191056 -1.191056| 0.785051 0.785051| 51.288071 51.288071| | 17| 52.223110 52.223110| -1.191056 -1.191056| 0.785051 0.785051| 51.288071 51.288071| | 18| 56.854768 56.854768| -0.957918 -0.957918| 0.192944 0.192944| 56.669943 56.669943| | 19| 56.854768 56.854768| -0.957918 -0.957918| 0.192944 0.192944| 56.669943 56.669943| | 20| 61.172878 61.172878| -1.040189 -1.040189| 0.846482 0.846482| 60.292377 60.292377| | 21| 61.172878 61.172878| -1.040189 -1.040189| 0.846482 0.846482| 60.292377 60.292377| | 22| 65.587629 65.587629| -1.835619 -1.835619| 0.847970 0.847970| 64.031079 64.031079| | 23| 65.587629 65.587629| -1.835619 -1.835619| 0.847970 0.847970| 64.031079 64.031079| | 24| 66.743277 66.743277| -2.927423 -2.927423| 0.617526 0.617526| 64.935517 64.935517| | 25| 80.192181 80.192181| -0.175092 -0.175092| 0.660998 0.660998| 80.076445 80.076445| | 26| 84.624912 84.624912| -2.387622 -2.387622| 0.583869 0.583869| 83.230854 83.230854| | 27| 84.624912 84.624912| -2.387622 -2.387622| 0.583869 0.583869| 83.230854 83.230854| | 28| 87.076384 87.076384| 2.319984 2.319984| 0.260616 0.260616| 87.681009 87.681009| | 29| 88.813259 88.813259| -0.021950 -0.021950| 0.138899 0.138899| 88.810211 88.810211| | 30| 117.329602 117.329602| -0.703945 -0.703945| 0.307740 0.307740| 117.112971 117.112971| | 31| 119.495773 119.495773| -0.755595 -0.755595| 0.754277 0.754277| 118.925845 118.925845| | 32| 119.495773 119.495773| -0.755595 -0.755595| 0.754277 0.754277| 118.925845 118.925845| | 33| 123.050621 123.050621| -0.201714 -0.201714| 0.765226 0.765226| 122.896264 122.896264| | 34| 126.376946 126.376946| -1.759701 -1.759701| 0.773800 0.773800| 125.015289 125.015289| | 35| 126.376946 126.376946| -1.759701 -1.759701| 0.773800 0.773800| 125.015289 125.015289| | 36| 154.184151 154.184151| -1.473875 -1.473875| 0.773151 0.773151| 153.044624 153.044624| | 37| 154.184151 154.184151| -1.473875 -1.473875| 0.773151 0.773151| 153.044624 153.044624| | 38| 158.318700 158.318700| 0.391479 0.391479| 0.685896 0.685896| 158.587214 158.587214| | 39| 159.357136 159.357136| -1.124901 -1.124901| 0.933320 0.933320| 158.307244 158.307244| | 40| 159.357136 159.357136| -1.124901 -1.124901| 0.933320 0.933320| 158.307244 158.307244| | 41| 172.298202 172.298202| -1.477018 -1.477018| 0.868326 0.868326| 171.015668 171.015668| | 42| 172.298202 172.298202| -1.477018 -1.477018| 0.868326 0.868326| 171.015668 171.015668| | 43| 172.644023 172.644023| -2.397182 -2.397182| 0.815655 0.815655| 170.688750 170.688750| | 44| 172.644023 172.644023| -2.397182 -2.397182| 0.815655 0.815655| 170.688750 170.688750| | 45| 199.797857 199.797857| -0.779148 -0.779148| 0.513806 0.513806| 199.397527 199.397527| | 46| 199.797857 199.797857| -0.779148 -0.779148| 0.513806 0.513806| 199.397527 199.397527| | 47| 203.858276 203.858276| -1.363238 -1.363238| 0.791458 0.791458| 202.779330 202.779330| | 48| 220.389374 220.389374| -4.656121 -4.656121| 0.324041 0.324041| 218.880601 218.880601| | 49| 220.389374 220.389374| -4.656121 -4.656121| 0.324041 0.324041| 218.880601 218.880601| | 50| 221.806122 221.806122| -3.503479 -3.503479| 0.175001 0.175001| 221.193010 221.193010| | 51| 221.806122 221.806122| -3.503479 -3.503479| 0.175001 0.175001| 221.193010 221.193010| | 52| 225.779870 225.779870| -3.579737 -3.579737| 0.743952 0.743952| 223.116719 223.116719| | 53| 225.779870 225.779870| -3.579737 -3.579737| 0.743952 0.743952| 223.116719 223.116719| | 54| 229.363463 229.363463| -3.239252 -3.239252| 0.566537 0.566537| 227.528307 227.528307| | 55| 229.363463 229.363463| -3.239252 -3.239252| 0.566537 0.566537| 227.528307 227.528307| | 56| 237.831942 237.831942| -1.318664 -1.318664| 0.817454 0.817454| 236.753995 236.753995| | 57| 243.115508 243.115508| -1.456131 -1.456131| 0.911963 0.911963| 241.787571 241.787571| | 58| 255.093196 255.093196| -0.947135 -0.947135| 0.151509 0.151509| 254.949696 254.949696| | 59| 255.093196 255.093196| -0.947135 -0.947135| 0.151509 0.151509| 254.949696 254.949696| | 60| 258.838901 258.838901| -5.109583 -5.109583| 0.597465 0.597465| 255.786101 255.786101| | 61| 264.735652 264.735652| -3.560625 -3.560625| 0.343537 0.343537| 263.512444 263.512444| | 62| 264.953577 264.953577| -2.733994 -2.733994| 0.464588 0.464588| 263.683398 263.683398| | 63| 264.953577 264.953577| -2.733994 -2.733994| 0.464588 0.464588| 263.683398 263.683398| | 64| 273.064819 273.064819| 3.940030 3.940030| 0.164987 0.164987| 273.714873 273.714873| | 65| 273.764498 273.764498| -3.053898 -3.053898| 0.559787 0.559787| 272.054966 272.054966| | 66| 273.764498 273.764498| -3.053898 -3.053898| 0.559787 0.559787| 272.054966 272.054966| | 67| 291.926980 291.926980| 1.518453 1.518453| 0.117477 0.117477| 292.105362 292.105362| | 68| 348.950800 348.950800| -0.662856 -0.662856| 0.604472 0.604472| 348.550122 348.550122| | 69| 612.487858 612.487858| -1.010892 -1.010892| 0.966755 0.966755| 611.510573 611.510573| | 70| 710.937869 710.937869| -1.388326 -1.388326| 0.782331 0.782331| 709.851739 709.851739| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -14.614708 eV UG0W0 LUMO energy: 2.405123 eV UG0W0 HOMO-LUMO gap : 17.019831 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.151237 au RPA@UG0W0 correlation energy: -0.058141 au GM@UG0W0 total energy : -1.200376 au GM@UG0W0 correlation energy: -0.107280 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.251246 | 6.836753 | | 2 | 0.418457 | 11.386804 | | 3 | 0.461640 | 12.561866 | | 4 | 0.544319 | 14.811671 | | 5 | 0.559420 | 15.222606 | | 6 | 0.559420 | 15.222606 | | 7 | 0.584847 | 15.914499 | | 8 | 0.680358 | 18.513496 | | 9 | 0.680358 | 18.513496 | | 10 | 0.701594 | 19.091349 | | 11 | 0.825277 | 22.456924 | | 12 | 0.870831 | 23.696511 | | 13 | 0.870831 | 23.696511 | | 14 | 0.887177 | 24.141315 | | 15 | 0.914033 | 24.872097 | | 16 | 0.914033 | 24.872097 | | 17 | 1.193586 | 32.479140 | | 18 | 1.216653 | 33.106811 | | 19 | 1.231083 | 33.499482 | | 20 | 1.315900 | 35.807457 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -1.569393 2.462993 0.687105 3 0.000000 0.000000 -0.000001 0.000000 0.000000 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 1.222725 0.484565 -0.000000 1.729860 0.784616 9 0.484565 -1.222725 -0.000000 1.729860 0.784616 10 -0.000000 0.000000 -0.727363 0.529057 0.247455 11 -0.000000 0.000000 0.000002 0.000000 0.000000 12 -0.000001 -0.000000 -0.000000 0.000000 0.000000 13 -0.000000 0.000001 -0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 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 -0.000000 0.000000 0.000000 19 -0.000000 0.000000 -0.003099 0.000010 0.000008 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 6.836753 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = 0.652900 1A -> 4A = -0.267292 1B -> 2B = 0.652900 1B -> 4B = 0.267292 ------------------------------------------------------------- Excitation n. 2: 11.386804 eV f = 0.6871 = 0.0000 ------------------------------------------------------------- 1A -> 2A = 0.705860 1B -> 2B = -0.705860 ------------------------------------------------------------- Excitation n. 3: 12.561866 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = -0.701443 1B -> 3B = 0.701443 ------------------------------------------------------------- Excitation n. 4: 14.811671 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 3A = 0.706964 1B -> 3B = 0.706964 ------------------------------------------------------------- Excitation n. 5: 15.222606 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = -0.233087 1A -> 6A = -0.666061 1B -> 6B = 0.705074 ------------------------------------------------------------- Excitation n. 6: 15.222606 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = 0.666061 1A -> 6A = -0.233087 1B -> 5B = 0.705074 ------------------------------------------------------------- Excitation n. 7: 15.914499 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.271290 1A -> 4A = -0.647191 1B -> 2B = -0.271290 1B -> 4B = 0.647191 ------------------------------------------------------------- Excitation n. 8: 18.513496 eV f = 0.7846 = 0.0000 ------------------------------------------------------------- 1A -> 5A = 0.694967 1A -> 6A = -0.130353 1B -> 5B = -0.694058 1B -> 6B = 0.135111 ------------------------------------------------------------- Excitation n. 9: 18.513496 eV f = 0.7846 = 0.0000 ------------------------------------------------------------- 1A -> 5A = 0.130353 1A -> 6A = 0.694967 1B -> 5B = 0.135111 1B -> 6B = 0.694058 ------------------------------------------------------------- Excitation n. 10: 19.091349 eV f = 0.2475 = 0.0000 ------------------------------------------------------------- 1A -> 4A = -0.706475 1B -> 4B = -0.706475 ------------------------------------------------------------- Excitation n. 11: 22.456924 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 7A = 0.702954 1B -> 7B = -0.702954 ------------------------------------------------------------- Excitation n. 12: 23.696511 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = -0.705689 1B -> 8B = -0.705971 ------------------------------------------------------------- Excitation n. 13: 23.696511 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 9A = -0.705689 1B -> 9B = 0.705971 ------------------------------------------------------------- Excitation n. 14: 24.141315 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = -0.705300 1B -> 7B = -0.705300 ------------------------------------------------------------- Excitation n. 15: 24.872097 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = -0.603712 1A -> 9A = -0.367825 1B -> 8B = 0.608182 1B -> 9B = -0.360387 ------------------------------------------------------------- Excitation n. 16: 24.872097 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = -0.367825 1A -> 9A = 0.603712 1B -> 8B = 0.360387 1B -> 9B = 0.608182 ------------------------------------------------------------- Excitation n. 17: 32.479140 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 10A = 0.700719 1B -> 10B = -0.700719 ------------------------------------------------------------- Excitation n. 18: 33.106811 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 11A = -0.702110 1B -> 11B = -0.702110 ------------------------------------------------------------- Excitation n. 19: 33.499482 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 10A = 0.704855 1B -> 10B = 0.704855 ------------------------------------------------------------- Excitation n. 20: 35.807457 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 11A = 0.705417 1B -> 11B = -0.705417 Thomas-Reiche-Kuhn sum rule = 2.503801 ------------------------------------------------------------------------------- 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 = -1.0930952778 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.541 seconds Total CPU time for QuAcK = 26.480 seconds