****************************************** * eDFT: density-functional for ensembles * ****************************************** ---------------------- 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 1.4000000000 ------------------ Nuclear repulsion energy = 0.7142857143 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 9 ------------------ s-type shell with K = 3 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0252600000 1.0000000000 p-type shell with K = 1 Exponents Contraction 1.4070000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.3880000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1020000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2470000000 1.0000000000 ------------------ Atom n. 2 number of shells 9 ------------------ s-type shell with K = 3 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0252600000 1.0000000000 p-type shell with K = 1 Exponents Contraction 1.4070000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.3880000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1020000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2470000000 1.0000000000 ------------------ Number of shells 18 ------------------ ------------------ Number of basis functions 50 ------------------ ---------------------------------------------------------- Number of states in ensemble = 2 ---------------------------------------------------------- ---------------------------------------------------------- Ensemble weights ---------------------------------------------------------- 1 1 0.97500000 2 0.02500000 Nuclear Coordinates (Angstrom) ------------------------------ ----------------------------------------------------------------------- Center Atomic Element Coordinates (Angstroms) Number X Y Z ----------------------------------------------------------------------- 1 1 H 0.000000 0.000000 0.000000 2 1 H 0.000000 0.000000 0.740848 ----------------------------------------------------------------------- Nuclear repulsion : 0.714285662548 Atomic Basis set ---------------- ----------------------------------------------------------------------- # Angular Coordinates (Bohr) Exponents Coefficients Momentum X Y Z ----------------------------------------------------------------------- 1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03 5.09500000e+00 4.53080000e-02 1.15900000e+00 2.02822000e-01 3.25800000e-01 1.00000000e+00 1.02700000e-01 1.00000000e+00 2.52600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03 5.09500000e+00 4.53080000e-02 1.15900000e+00 2.02822000e-01 3.25800000e-01 1.00000000e+00 1.02700000e-01 1.00000000e+00 2.52600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 171 significant shell pairs computed in 0.025295 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 1.321634 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.414 seconds Lowdin orthogonalization ---------------------------------------------------------- Quadrature grid: SG-1 ---------------------------------------------------------- Radial precision = 0.1E-06 Number of radial points = 86 Number of angular points = 194 Total number of points = 16684 ************************************************ * Restricted Kohn-Sham calculation * * *** for ensembles *** * ************************************************ ******************************************************************* * EXCHANGE RUNG * ******************************************************************* * 1st rung of Jacob's ladder: local-density approximation (LDA) * * You have selected the following functional: RMFL20 * ******************************************************************* ******************************************************************* * CORRELATION RUNG * ******************************************************************* * 1st rung of Jacob's ladder: local-density approximation (LDA) * * You have selected the following functional: RMFL20 * ******************************************************************* ------------------------------------------------------------------------------------------ | # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl | ------------------------------------------------------------------------------------------ | 1 | 16.9303485147 | -0.8448472403 | -0.1064128422 | 0.066438 | 2.000019 | | 2 | -1.1175927900 | -0.5350032639 | -0.0894828110 | 0.033155 | 2.000000 | | 3 | -1.1198901152 | -0.5471020415 | -0.0906061005 | 0.016455 | 2.000000 | | 4 | -1.1202991853 | -0.5507717516 | -0.0909714464 | 0.003083 | 2.000000 | | 5 | -1.1203217447 | -0.5525610654 | -0.0911290696 | 0.000098 | 2.000000 | | 6 | -1.1203230499 | -0.5526210007 | -0.0911365194 | 0.000097 | 2.000000 | | 7 | -1.1203238786 | -0.5526371327 | -0.0911391320 | 0.000066 | 2.000000 | | 8 | -1.1203250509 | -0.5526400022 | -0.0911407216 | 0.000043 | 2.000000 | | 9 | -1.1203260084 | -0.5526449727 | -0.0911421880 | 0.000027 | 2.000000 | | 10 | -1.1203262294 | -0.5526558945 | -0.0911435973 | 0.000010 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.4573908914 au Kinetic energy: 1.0996969745 au Potential energy: -3.5570878659 au ------------------------------------------------- Two-electron energy: 0.6227789477 au Coulomb energy: 1.2665784396 au Exchange energy: -0.5526558945 au Correlation energy: -0.0911435973 au ------------------------------------------------- Electronic energy: -1.8346119437 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.1203262294 au ------------------------------------------------- KS HOMO energy: -10.679988 eV KS LUMO energy: -0.112558 eV KS HOMO-LUMO gap: 10.567430 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.81448093 -0.23823503 0.12731165 -0.24109323 0.00000000 2 0.27757928 -0.24087474 0.02773510 0.79123707 0.00000000 3 0.12450644 0.16171126 0.56743336 5.95738862 0.00000000 4 0.00448842 -3.46715840 -0.78281717 4.91145386 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.01963445 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 7 0.01092824 0.00658743 0.00602054 0.01117444 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00026342 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.01115245 0.00848734 -0.00020046 0.35244355 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.50409283 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 13 0.00210335 0.13015493 0.03963648 2.12015450 0.00000000 14 -0.00002270 -0.00122707 -0.01101366 0.00927737 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00189417 17 -0.00002269 -0.00122707 -0.01101366 0.00927736 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00083766 -0.00141044 -0.01167895 0.02407156 0.00000000 20 0.00533791 -0.03276562 -0.08479183 0.10048804 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00218010 23 0.00533790 -0.03276558 -0.08479182 0.10048808 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00456061 -0.04088373 -0.09927827 0.27317142 0.00000000 26 0.81440416 0.23065653 0.14470471 0.23742279 0.00000000 27 0.27732894 0.24066653 0.03778374 -0.79348116 0.00000000 28 0.12725447 -0.19607891 0.45347834 -5.95087549 0.00000000 29 0.00475469 3.51079986 -0.59656853 -4.90940726 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.01957327 31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 32 -0.01093106 0.00690991 -0.00546297 0.01120061 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 0.00156054 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 -0.01120252 0.00865240 0.00432785 0.35286071 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 0.51258895 37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 38 -0.00259063 0.13462292 -0.00440914 2.12278875 0.00000000 39 -0.00002928 0.00196995 -0.01080218 -0.00943413 0.00000000 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00189623 42 -0.00002928 0.00196996 -0.01080218 -0.00943413 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 0.00083150 0.00221626 -0.01165267 -0.02426142 0.00000000 45 0.00517800 0.03877558 -0.08081958 -0.10179311 0.00000000 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00073164 48 0.00517799 0.03877554 -0.08081957 -0.10179315 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 50 0.00442603 0.04673770 -0.09671312 -0.27523254 0.00000000 6 7 8 9 10 1 0.00000000 -0.54403677 0.00000000 0.00000000 0.60036551 2 0.00000000 -0.24293188 0.00000000 0.00000000 1.00842216 3 0.00000000 2.19745344 0.00000000 0.00000000 -1.42990396 4 0.00000000 -0.66117355 0.00000000 0.00000000 0.23624221 5 -0.00000000 0.00000000 -0.01370302 0.00000000 0.00000000 6 -0.01963445 0.00000000 -0.00000000 -0.01370302 0.00000000 7 0.00000000 0.00552670 0.00000000 0.00000000 0.00553811 8 0.00000000 0.00000000 0.34097547 -0.00000001 0.00000000 9 -0.00026343 0.00000000 0.00000001 0.34097551 0.00000000 10 0.00000000 -0.17276810 0.00000000 0.00000000 -0.06946032 11 -0.00000000 0.00000000 2.98163888 -0.00000007 0.00000000 12 -0.50409281 0.00000000 0.00000007 2.98163896 0.00000000 13 0.00000000 -1.37914948 0.00000000 0.00000000 -1.97280896 14 0.00000000 -0.03330152 0.00000000 0.00000000 0.04721196 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 -0.00007334 0.00000000 0.00000000 17 0.00000000 -0.03330152 0.00000000 0.00000000 0.04721195 18 -0.00189417 0.00000000 0.00000000 -0.00007334 0.00000000 19 0.00000000 -0.03983208 0.00000000 0.00000000 0.06155583 20 0.00000000 -0.25246167 0.00000000 0.00000000 0.55566025 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.35597352 -0.00000001 0.00000000 23 0.00000000 -0.25246169 0.00000000 0.00000000 0.55566031 24 0.00218012 0.00000000 0.00000001 0.35597356 0.00000000 25 0.00000000 -0.60802416 0.00000000 0.00000000 0.23327064 26 0.00000000 -0.54656413 0.00000000 0.00000000 0.59942875 27 0.00000000 -0.25760550 0.00000000 0.00000000 0.99222117 28 0.00000000 1.92861561 0.00000000 0.00000000 -1.93094586 29 0.00000000 -0.65783505 0.00000000 0.00000000 0.20916885 30 -0.00000000 0.00000000 0.01370325 -0.00000000 0.00000000 31 -0.01957327 0.00000000 0.00000000 0.01370325 0.00000000 32 0.00000000 -0.00551146 0.00000000 0.00000000 -0.00541270 33 0.00000000 0.00000000 -0.34059637 0.00000001 0.00000000 34 -0.00156055 0.00000000 -0.00000001 -0.34059641 0.00000000 35 0.00000000 0.17902970 0.00000000 0.00000000 0.07947886 36 -0.00000000 0.00000000 -2.98060926 0.00000007 0.00000000 37 -0.51258897 0.00000000 -0.00000007 -2.98060933 0.00000000 38 0.00000000 1.44093093 0.00000000 0.00000000 2.08846487 39 0.00000000 -0.03317967 0.00000000 0.00000000 0.04742888 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 -0.00005961 0.00000000 0.00000000 42 0.00000000 -0.03317967 0.00000000 0.00000000 0.04742887 43 0.00189623 0.00000000 0.00000000 -0.00005961 0.00000000 44 0.00000000 -0.04002441 0.00000000 0.00000000 0.06125725 45 0.00000000 -0.24970468 0.00000000 0.00000000 0.56213183 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.35583805 -0.00000001 0.00000000 48 0.00000000 -0.24970470 0.00000000 0.00000000 0.56213187 49 -0.00073165 0.00000000 0.00000001 0.35583809 0.00000000 50 0.00000000 -0.60917932 0.00000000 0.00000000 0.23347789 11 12 13 14 15 1 -0.37952205 -0.89724517 0.00000011 0.00000000 -0.05816458 2 -3.05162579 -3.05578383 0.00000008 0.00000000 0.74279744 3 -73.09956265 74.71275518 -0.00000085 0.00000000 2.00678918 4 -3.26962718 -0.96001495 0.00000006 0.00000000 -0.35610397 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.01115283 0.03996649 -0.00000000 0.00000000 0.06678436 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -1.49415046 0.49708360 -0.00000000 0.00000000 -0.38813254 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -17.18779681 15.26985757 -0.00000020 0.00000000 -1.81337229 14 0.02272745 -0.08259586 -0.03140811 0.00000000 -0.06396384 15 0.00000000 0.00000000 -0.00000000 -0.03626697 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.02272745 -0.08259585 0.03140816 -0.00000000 -0.06396384 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 -0.05145694 -0.03871726 0.00000003 0.00000000 -0.07903895 20 0.71745792 -2.00959158 0.47027177 -0.00000001 -0.32990492 21 0.00000000 0.00000000 0.00000001 0.54302280 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.71745795 -2.00959163 -0.47027133 0.00000001 -0.32990497 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 -0.19245308 -1.66324119 0.00000017 0.00000000 -1.91466012 26 0.38058999 0.89725004 0.00000010 0.00000000 -0.05804159 27 3.05470985 3.05440856 0.00000009 0.00000000 0.73429783 28 73.09768292 -74.71311223 -0.00000023 0.00000000 2.02501629 29 3.26835382 0.96021401 0.00000006 0.00000000 -0.35494139 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 -0.01111929 0.04000140 0.00000000 0.00000000 -0.06674737 33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 -1.49374998 0.49696803 -0.00000001 0.00000000 0.39189199 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38 -17.17334001 15.26844797 0.00000007 0.00000000 1.80914709 39 -0.02256529 0.08273922 -0.03141530 0.00000000 -0.06402946 40 0.00000000 0.00000000 -0.00000000 -0.03627527 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 -0.02256529 0.08273922 0.03141535 -0.00000000 -0.06402946 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 0.05167869 0.03886779 0.00000003 0.00000000 -0.07927519 45 -0.71546739 2.01013705 0.47025821 -0.00000001 -0.33015096 46 0.00000000 0.00000000 0.00000001 0.54300718 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 -0.71546742 2.01013709 -0.47025782 0.00000001 -0.33015102 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 50 0.19333061 1.66382663 0.00000016 0.00000000 -1.91683431 16 17 18 19 20 1 0.00000000 0.00000000 0.00000000 0.00000000 -0.35089188 2 0.00000000 0.00000000 0.00000000 0.00000000 -0.77594275 3 0.00000000 0.00000000 0.00000000 0.00000000 2.67590390 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.22845776 5 0.03411745 0.00000000 -0.06201482 -0.00000001 0.00000000 6 -0.00000000 0.03411744 -0.00000001 0.06201482 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.00138294 8 -0.64500859 -0.00000003 0.96489366 0.00000012 0.00000000 9 0.00000003 -0.64500860 0.00000012 -0.96489366 0.00000000 10 0.00000000 0.00000000 0.00000000 0.00000000 0.13802553 11 0.39488913 0.00000002 2.79557965 0.00000035 0.00000000 12 -0.00000002 0.39488912 0.00000035 -2.79557958 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 1.54147878 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.13708204 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.01033446 0.00000000 0.01466427 0.00000000 0.00000000 17 0.00000000 0.00000000 0.00000000 0.00000000 -0.13708203 18 -0.00000000 0.01033446 0.00000000 -0.01466427 0.00000000 19 0.00000000 0.00000000 0.00000000 0.00000000 -0.15197869 20 0.00000000 0.00000000 0.00000000 0.00000000 -1.38229799 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 -0.16831562 -0.00000001 1.39941286 0.00000018 0.00000000 23 0.00000000 0.00000000 0.00000000 0.00000000 -1.38229809 24 0.00000001 -0.16831561 0.00000018 -1.39941285 0.00000000 25 0.00000000 0.00000000 0.00000000 0.00000000 -0.25419715 26 0.00000000 0.00000000 0.00000000 0.00000000 -0.35076507 27 0.00000000 0.00000000 0.00000000 0.00000000 -0.76822036 28 0.00000000 0.00000000 0.00000000 0.00000000 2.64997151 29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22726419 30 0.03383962 0.00000000 0.06216294 0.00000001 0.00000000 31 -0.00000000 0.03383961 0.00000001 -0.06216294 0.00000000 32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00142108 33 -0.64064553 -0.00000003 -0.96781673 -0.00000012 0.00000000 34 0.00000003 -0.64064554 -0.00000012 0.96781673 0.00000000 35 0.00000000 0.00000000 0.00000000 0.00000000 -0.14051483 36 0.40548318 0.00000002 -2.79361689 -0.00000035 0.00000000 37 -0.00000002 0.40548319 -0.00000035 2.79361682 0.00000000 38 0.00000000 0.00000000 0.00000000 0.00000000 -1.53597888 39 0.00000000 0.00000000 0.00000000 0.00000000 -0.13716939 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 -0.01039791 -0.00000000 0.01462326 0.00000000 0.00000000 42 0.00000000 0.00000000 0.00000000 0.00000000 -0.13716939 43 0.00000000 -0.01039791 0.00000000 -0.01462326 0.00000000 44 0.00000000 0.00000000 0.00000000 0.00000000 -0.15192988 45 0.00000000 0.00000000 0.00000000 0.00000000 -1.38293884 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.16226266 0.00000001 1.39985520 0.00000018 0.00000000 48 0.00000000 0.00000000 0.00000000 0.00000000 -1.38293895 49 -0.00000001 0.16226264 0.00000018 -1.39985519 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 -0.25334120 21 22 23 24 25 1 0.23427267 0.00000002 0.00000000 0.00000000 0.00000000 2 -10.42604101 -0.00000240 0.00000000 0.00000000 0.00000000 3 -40.85847191 -0.00000059 0.00000000 0.00000000 0.00000000 4 -1.94175007 -0.00000060 0.00000000 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 0.04438067 -0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.04438067 7 -0.05665388 -0.00000001 0.00000000 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 -0.60062462 0.00000001 9 0.00000000 0.00000000 0.00000000 -0.00000001 -0.60062461 10 -4.23003525 -0.00000080 0.00000000 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 0.17151716 -0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.17151717 13 -10.09013718 -0.00000063 0.00000000 0.00000000 0.00000000 14 0.01290082 0.04397342 -0.00000000 0.00000000 0.00000000 15 0.00000000 -0.00000000 -0.05077610 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 -0.03334393 0.00000000 17 0.01290084 -0.04397347 0.00000000 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 -0.00000000 -0.03334393 19 -0.19325425 -0.00000006 0.00000000 0.00000000 0.00000000 20 0.52094317 -1.34709346 0.00000001 0.00000000 0.00000000 21 0.00000000 0.00000001 1.55548906 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 1.16459386 -0.00000003 23 0.52094240 1.34709268 -0.00000001 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000003 1.16459387 25 -2.33760730 -0.00000085 0.00000000 0.00000000 0.00000000 26 -0.23400827 -0.00000002 0.00000000 0.00000000 0.00000000 27 10.42631300 0.00000241 0.00000000 0.00000000 0.00000000 28 40.86005360 0.00000058 0.00000000 0.00000000 0.00000000 29 1.94140875 0.00000060 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.04434453 -0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.04434453 32 -0.05666887 -0.00000001 0.00000000 0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 -0.60006522 0.00000001 34 0.00000000 0.00000000 0.00000000 -0.00000001 -0.60006521 35 -4.23014552 -0.00000080 0.00000000 0.00000000 0.00000000 36 0.00000000 0.00000000 0.00000000 0.17244644 -0.00000000 37 0.00000000 0.00000000 0.00000000 0.00000000 0.17244643 38 -10.08771782 -0.00000062 0.00000000 0.00000000 0.00000000 39 -0.01290155 -0.04398044 0.00000000 0.00000000 0.00000000 40 0.00000000 0.00000000 0.05078421 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.03334048 -0.00000000 42 -0.01290158 0.04398049 -0.00000000 0.00000000 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 0.03334047 44 0.19326734 0.00000006 0.00000000 0.00000000 0.00000000 45 -0.52100381 1.34710207 -0.00000001 0.00000000 0.00000000 46 0.00000000 -0.00000001 -1.55549899 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 -1.16509580 0.00000003 48 -0.52100304 -1.34710127 0.00000001 0.00000000 0.00000000 49 0.00000000 0.00000000 0.00000000 -0.00000003 -1.16509580 50 2.33624247 0.00000085 0.00000000 0.00000000 0.00000000 26 27 28 29 30 1 0.26869149 0.44872537 0.00000000 0.00000000 1.22329056 2 -5.22007754 -2.18347863 0.00000000 0.00000000 29.36139284 3 -70.45863853 -1.17562860 0.00000000 0.00000000 38.05098230 4 0.32724274 0.17972432 0.00000000 0.00000000 1.03195612 5 0.00000000 0.00000000 -0.07885110 -0.00000001 0.00000000 6 0.00000000 0.00000000 -0.00000001 0.07885110 0.00000000 7 -0.07327550 -0.08778026 0.00000000 0.00000000 0.09661863 8 0.00000000 0.00000000 3.71970888 0.00000068 0.00000000 9 0.00000000 0.00000000 0.00000068 -3.71970887 0.00000000 10 -3.28879809 2.21436947 0.00000000 0.00000000 13.58301062 11 0.00000000 0.00000000 1.94636024 0.00000036 0.00000000 12 0.00000000 0.00000000 0.00000036 -1.94636023 0.00000000 13 -14.28451831 1.46155624 0.00000000 0.00000000 8.76257717 14 0.19732382 0.05200097 0.00000000 0.00000000 -0.06547875 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.08581982 0.00000002 0.00000000 17 0.19732381 0.05200097 0.00000000 0.00000000 -0.06547875 18 0.00000000 0.00000000 0.00000002 -0.08581982 0.00000000 19 0.00032919 0.12504116 0.00000000 0.00000000 0.39272490 20 3.89832414 0.16640657 0.00000000 0.00000000 -1.96465436 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 1.83587106 0.00000034 0.00000000 23 3.89832449 0.16640657 0.00000000 0.00000000 -1.96465436 24 0.00000000 0.00000000 0.00000034 -1.83587105 0.00000000 25 1.17951521 2.42716482 0.00000000 0.00000000 1.95274999 26 -0.26912200 0.44918730 0.00000000 0.00000000 -1.22339256 27 5.22073847 -2.18195698 0.00000000 0.00000000 -29.36167709 28 70.45717749 -1.18533287 0.00000000 0.00000000 -38.05117973 29 -0.32722350 0.17932292 0.00000000 0.00000000 -1.03189999 30 0.00000000 0.00000000 0.07884493 0.00000001 0.00000000 31 0.00000000 0.00000000 0.00000001 -0.07884493 0.00000000 32 -0.07327563 0.08775800 0.00000000 0.00000000 0.09661272 33 0.00000000 0.00000000 -3.71980933 -0.00000068 0.00000000 34 0.00000000 0.00000000 -0.00000068 3.71980932 0.00000000 35 -3.28878857 -2.21536710 0.00000000 0.00000000 13.58270433 36 0.00000000 0.00000000 -1.94629783 -0.00000036 0.00000000 37 0.00000000 0.00000000 -0.00000036 1.94629782 0.00000000 38 -14.28405129 -1.45905021 0.00000000 0.00000000 8.76205234 39 -0.19733554 0.05202106 0.00000000 0.00000000 0.06546612 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.08583398 0.00000002 0.00000000 42 -0.19733554 0.05202107 0.00000000 0.00000000 0.06546612 43 0.00000000 0.00000000 0.00000002 -0.08583397 0.00000000 44 -0.00035608 0.12514118 0.00000000 0.00000000 -0.39277344 45 -3.89773107 0.16624969 0.00000000 0.00000000 1.96459109 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 1.83578751 0.00000034 0.00000000 48 -3.89773142 0.16624969 0.00000000 0.00000000 1.96459108 49 0.00000000 0.00000000 0.00000034 -1.83578751 0.00000000 50 -1.17914656 2.42685106 0.00000000 0.00000000 -1.95225797 31 32 33 34 35 1 6.69023874 5.58524735 0.00000000 0.00000000 0.00000008 2 -2.26110329 -20.39283069 0.00000000 0.00000000 -0.00000003 3 -2.48221066 -46.31859630 0.00000000 0.00000000 -0.00000004 4 0.20465843 0.45202832 0.00000000 0.00000000 0.00000000 5 0.00000000 0.00000000 -0.63331189 0.00000014 0.00000000 6 0.00000000 0.00000000 -0.00000014 -0.63331189 0.00000000 7 -0.02231867 -0.56852473 0.00000000 0.00000000 -0.00000000 8 0.00000000 0.00000000 0.45942145 -0.00000010 0.00000000 9 0.00000000 0.00000000 0.00000010 0.45942145 0.00000000 10 -0.40044434 -8.82049412 0.00000000 0.00000000 -0.00000000 11 0.00000000 0.00000000 -0.16001413 0.00000004 0.00000000 12 0.00000000 0.00000000 -0.00000004 -0.16001413 0.00000000 13 -0.72420204 -9.04120484 0.00000000 0.00000000 -0.00000001 14 0.57062636 0.69244232 0.00000000 0.00000000 0.59134716 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 -0.33111153 0.00000007 0.00000000 17 0.57062638 0.69244233 0.00000000 0.00000000 -0.59134715 18 0.00000000 0.00000000 -0.00000007 -0.33111153 0.00000000 19 0.91717981 -0.23475628 0.00000000 0.00000000 0.00000001 20 1.56995451 4.11117598 0.00000000 0.00000000 -0.21218603 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.15987236 -0.00000004 0.00000000 23 1.56995451 4.11117598 0.00000000 0.00000000 0.21218607 24 0.00000000 0.00000000 0.00000004 0.15987236 0.00000000 25 0.82235368 1.41203590 0.00000000 0.00000000 0.00000001 26 6.69238389 -5.58274940 0.00000000 0.00000000 0.00000007 27 -2.27054300 20.39202498 0.00000000 0.00000000 -0.00000002 28 -2.49122407 46.31752746 0.00000000 0.00000000 -0.00000001 29 0.20453596 -0.45197604 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 -0.63328895 0.00000014 0.00000000 31 0.00000000 0.00000000 -0.00000014 -0.63328894 0.00000000 32 0.02252790 -0.56850055 0.00000000 0.00000000 0.00000000 33 0.00000000 0.00000000 0.45950772 -0.00000010 0.00000000 34 0.00000000 0.00000000 0.00000010 0.45950772 0.00000000 35 0.40429749 -8.82039411 0.00000000 0.00000000 -0.00000000 36 0.00000000 0.00000000 -0.15981299 0.00000004 0.00000000 37 0.00000000 0.00000000 -0.00000004 -0.15981299 0.00000000 38 0.72597236 -9.04094543 0.00000000 0.00000000 0.00000000 39 0.57091361 -0.69225841 0.00000000 0.00000000 0.59130049 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.33110045 -0.00000007 0.00000000 42 0.57091362 -0.69225842 0.00000000 0.00000000 -0.59130048 43 0.00000000 0.00000000 0.00000007 0.33110045 0.00000000 44 0.91708781 0.23509794 0.00000000 0.00000000 0.00000001 45 1.57120774 -4.11053262 0.00000000 0.00000000 -0.21214528 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 -0.15993878 0.00000004 0.00000000 48 1.57120774 -4.11053262 0.00000000 0.00000000 0.21214531 49 0.00000000 0.00000000 -0.00000004 -0.15993878 0.00000000 50 0.82257094 -1.41163677 0.00000000 0.00000000 0.00000001 36 37 38 39 40 1 0.00000000 -0.16125272 -0.00000003 0.00000000 0.00000000 2 0.00000000 -1.79710556 0.00000015 0.00000000 0.00000000 3 0.00000000 -0.57601609 0.00000031 0.00000000 0.00000000 4 0.00000000 0.08021839 -0.00000000 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.69186333 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000035 7 0.00000000 -1.00407678 0.00000000 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.47290734 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000024 10 0.00000000 2.15468561 0.00000006 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.11169268 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000006 13 0.00000000 0.71984942 0.00000006 0.00000000 0.00000000 14 0.00000000 0.04141987 -0.81997184 0.00000000 0.00000000 15 0.68282888 0.00000000 0.00000000 0.94682193 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.61471543 17 0.00000000 0.04141987 0.81997184 -0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000031 19 0.00000000 0.52854194 0.00000000 0.00000000 0.00000000 20 0.00000000 0.10649106 0.45673057 -0.00000000 0.00000000 21 -0.24501137 0.00000000 -0.00000000 -0.52738716 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.36715792 23 0.00000000 0.10649106 -0.45673062 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000019 25 0.00000000 1.53093209 -0.00000001 0.00000000 0.00000000 26 0.00000000 -0.16124916 0.00000003 0.00000000 0.00000000 27 0.00000000 -1.79869615 -0.00000015 0.00000000 0.00000000 28 0.00000000 -0.57882797 -0.00000031 0.00000000 0.00000000 29 0.00000000 0.08014775 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.69137661 31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000035 32 0.00000000 1.00406315 0.00000000 0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.47002583 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000024 35 0.00000000 -2.15397561 0.00000006 0.00000000 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 0.11228912 37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000006 38 0.00000000 -0.71916641 0.00000006 0.00000000 0.00000000 39 0.00000000 0.04142833 0.82000484 -0.00000000 0.00000000 40 0.68277499 0.00000000 -0.00000000 -0.94686003 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.61376206 42 0.00000000 0.04142833 -0.82000483 0.00000000 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000031 44 0.00000000 0.52850252 -0.00000000 0.00000000 0.00000000 45 0.00000000 0.10656303 -0.45673806 0.00000000 0.00000000 46 -0.24496431 0.00000000 0.00000000 0.52739581 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.36803160 48 0.00000000 0.10656303 0.45673811 -0.00000000 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000019 50 0.00000000 1.53077183 0.00000001 0.00000000 0.00000000 41 42 43 44 45 1 0.00000000 0.00000000 0.00000000 -4.02514684 -4.88072908 2 0.00000000 0.00000000 0.00000000 -19.98817920 3.93846300 3 0.00000000 0.00000000 0.00000000 -10.52470549 1.96985323 4 0.00000000 0.00000000 0.00000000 -0.73472916 -0.16114007 5 -0.00000035 0.58254019 0.00000004 0.00000000 0.00000000 6 -0.69186334 -0.00000004 0.58254019 0.00000000 0.00000000 7 0.00000000 0.00000000 0.00000000 0.24909603 -0.10349180 8 0.00000024 -3.23916294 -0.00000025 0.00000000 0.00000000 9 0.47290735 0.00000025 -3.23916295 0.00000000 0.00000000 10 0.00000000 0.00000000 0.00000000 -9.96134580 0.69816400 11 -0.00000006 -0.72864565 -0.00000006 0.00000000 0.00000000 12 -0.11169268 0.00000006 -0.72864566 0.00000000 0.00000000 13 0.00000000 0.00000000 0.00000000 -2.85045575 0.37108129 14 0.00000000 0.00000000 0.00000000 0.01207681 -1.77985945 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000031 -1.03314953 -0.00000008 0.00000000 0.00000000 17 0.00000000 0.00000000 0.00000000 0.01207681 -1.77985945 18 0.61471543 0.00000008 -1.03314952 0.00000000 0.00000000 19 0.00000000 0.00000000 0.00000000 -1.66060594 -1.19830291 20 0.00000000 0.00000000 0.00000000 0.26632314 -1.37765454 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 -0.00000019 -1.00336250 -0.00000008 0.00000000 0.00000000 23 0.00000000 0.00000000 0.00000000 0.26632314 -1.37765454 24 -0.36715791 0.00000008 -1.00336250 0.00000000 0.00000000 25 0.00000000 0.00000000 0.00000000 -1.75228939 -0.87948946 26 0.00000000 0.00000000 0.00000000 4.02578615 -4.88044466 27 0.00000000 0.00000000 0.00000000 19.98798001 3.93987324 28 0.00000000 0.00000000 0.00000000 10.52463633 1.96794080 29 0.00000000 0.00000000 0.00000000 0.73473452 -0.16100536 30 -0.00000035 -0.58316301 -0.00000004 0.00000000 0.00000000 31 -0.69137661 0.00000004 -0.58316301 0.00000000 0.00000000 32 0.00000000 0.00000000 0.00000000 0.24909927 0.10351516 33 0.00000024 3.23959150 0.00000025 0.00000000 0.00000000 34 0.47002583 -0.00000025 3.23959151 0.00000000 0.00000000 35 0.00000000 0.00000000 0.00000000 -9.96121038 -0.69875147 36 -0.00000006 0.72854379 0.00000006 0.00000000 0.00000000 37 -0.11228912 -0.00000006 0.72854379 0.00000000 0.00000000 38 0.00000000 0.00000000 0.00000000 -2.85036315 -0.37076699 39 0.00000000 0.00000000 0.00000000 -0.01194857 -1.77989783 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 -0.00000031 -1.03369127 -0.00000008 0.00000000 0.00000000 42 0.00000000 0.00000000 0.00000000 -0.01194857 -1.77989783 43 -0.61376206 0.00000008 -1.03369127 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 1.66060961 -1.19823803 45 0.00000000 0.00000000 0.00000000 -0.26623964 -1.37755343 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000019 -1.00303144 -0.00000008 0.00000000 0.00000000 48 0.00000000 0.00000000 0.00000000 -0.26623964 -1.37755343 49 0.36803160 0.00000008 -1.00303144 0.00000000 0.00000000 50 0.00000000 0.00000000 0.00000000 1.75224909 -0.87930105 46 47 48 49 50 1 0.00000000 0.00000000 2.63942219 -5.75663195 14.45891844 2 0.00000000 0.00000000 -18.54971732 0.11490643 9.69955279 3 0.00000000 0.00000000 -30.63868186 0.25563153 -4.19252253 4 0.00000000 0.00000000 0.36026157 -0.03264629 0.64438005 5 1.13149661 0.00005167 0.00000000 0.00000000 0.00000000 6 0.00005167 -1.13149661 0.00000000 0.00000000 0.00000000 7 0.00000000 0.00000000 -0.37559967 -0.16899757 3.00974745 8 -0.14293436 -0.00000653 0.00000000 0.00000000 0.00000000 9 -0.00000653 0.14293436 0.00000000 0.00000000 0.00000000 10 0.00000000 0.00000000 -7.05223438 1.05913981 6.06024742 11 -0.48021549 -0.00002193 0.00000000 0.00000000 0.00000000 12 -0.00002193 0.48021549 0.00000000 0.00000000 0.00000000 13 0.00000000 0.00000000 -5.86912064 0.00728453 -0.22154414 14 0.00000000 0.00000000 1.77230814 -0.42863426 0.83198092 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 1.28181414 0.00005853 0.00000000 0.00000000 0.00000000 17 0.00000000 0.00000000 1.77230814 -0.42863426 0.83198092 18 0.00005853 -1.28181414 0.00000000 0.00000000 0.00000000 19 0.00000000 0.00000000 0.65901078 1.26207111 3.59600437 20 0.00000000 0.00000000 3.22706907 -0.15736058 0.99483806 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 -0.32063997 -0.00001464 0.00000000 0.00000000 0.00000000 23 0.00000000 0.00000000 3.22706907 -0.15736058 0.99483806 24 -0.00001464 0.32063997 0.00000000 0.00000000 0.00000000 25 0.00000000 0.00000000 1.35421914 0.12402122 1.83996148 26 0.00000000 0.00000000 -2.63906884 -5.75662837 -14.45879077 27 0.00000000 0.00000000 18.54951333 0.11577842 -9.69960971 28 0.00000000 0.00000000 30.63853318 0.25649543 4.19247455 29 0.00000000 0.00000000 -0.36026258 -0.03259019 -0.64437868 30 -1.13148926 -0.00005167 0.00000000 0.00000000 0.00000000 31 -0.00005167 1.13148925 0.00000000 0.00000000 0.00000000 32 0.00000000 0.00000000 -0.37560444 0.16905374 3.00975169 33 0.14293989 0.00000653 0.00000000 0.00000000 0.00000000 34 0.00000653 -0.14293989 0.00000000 0.00000000 0.00000000 35 0.00000000 0.00000000 -7.05221360 -1.05953956 6.06022688 36 0.48020982 0.00002193 0.00000000 0.00000000 0.00000000 37 0.00002193 -0.48020982 0.00000000 0.00000000 0.00000000 38 0.00000000 0.00000000 -5.86910461 -0.00750244 -0.22156551 39 0.00000000 0.00000000 -1.77223044 -0.42866165 -0.83196740 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 1.28183618 0.00005853 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77223044 -0.42866165 -0.83196740 43 0.00005853 -1.28183618 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.65896134 1.26210898 -3.59601093 45 0.00000000 0.00000000 -3.22697478 -0.15739238 -0.99481883 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.32064227 -0.00001464 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.22697477 -0.15739238 -0.99481883 49 -0.00001464 0.32064227 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35413556 0.12407891 -1.83991076 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.39248233 2 -0.00413644 3 0.00749716 4 0.08157931 5 0.09588099 6 0.09588103 7 0.18897394 8 0.22223383 9 0.22223384 10 0.24067196 11 0.30618595 12 0.41508368 13 0.61755021 14 0.61755022 15 0.67107709 16 0.70524311 17 0.70524312 18 0.73434604 19 0.73434607 20 0.81300916 21 0.88558553 22 0.89789914 23 0.89789922 24 0.90944055 25 0.90944058 26 1.07527892 27 1.57315576 28 1.69667831 29 1.69667832 30 2.08737814 31 2.58448390 32 2.74879366 33 3.21867631 34 3.21867631 35 3.24227528 36 3.24227644 37 3.87844448 38 4.03766328 39 4.03766535 40 4.04736761 41 4.04736761 42 4.13196611 43 4.13196613 44 4.77353120 45 5.15470841 46 5.35821855 47 5.35821855 48 5.36476602 49 5.60067440 50 9.50578358 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.1203262294 au GIC Ensemble energy: -1.1035834855 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1204810793 au Kinetic energy state 2: 0.2891168857 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6207739014 au Potential energy state 2: -1.0733324803 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3068325646 au Hartree energy state 2: 0.3665134351 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5674141066 au Exchange energy state 2: 0.0229143759 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0927264370 au Correlation energy state 2: -0.0295489664 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0043448871 au c ensemble derivative state 1: -0.0002203732 au xc ensemble derivative state 1: 0.0041245139 au x ensemble derivative state 2: -0.1694505958 au c ensemble derivative state 2: 0.0085945534 au xc ensemble derivative state 2: -0.1608560424 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1351905729 au Individual energy state 2: 0.1290929218 au ------------------------------------------------- Excitation energy 1 -> 2: 1.2642834947 au x energy contribution : 0.5903284824 au c energy contribution : 0.0631774706 au xc energy contribution : 0.6535059530 au x ensemble derivative : -0.1737954829 au c ensemble derivative : 0.0088149266 au xc ensemble derivative : -0.1649805564 au ------------------------------------------------- Excitation energy 1 -> 2: 34.4029062138 eV x energy contribution : 16.0636562141 eV c energy contribution : 1.7191465397 eV xc energy contribution : 17.7828027538 eV x ensemble derivative : -4.7292159738 eV c ensemble derivative : 0.2398663692 eV xc ensemble derivative : -4.4893496047 eV ------------------------------------------------- Total CPU time for GOC-RKS = 113.429 seconds