****************************************** * 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 0.72500000 2 0.27500000 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 0.014925 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.920353 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.399 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: RVWN5 * ******************************************************************* ------------------------------------------------------------------------------------------ | # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl | ------------------------------------------------------------------------------------------ | 1 | 15.0158282276 | -0.7916133742 | -0.1032576633 | 0.101594 | 2.000013 | | 2 | -0.9333785170 | -0.4534410963 | -0.0787296901 | 0.050923 | 2.000000 | | 3 | -0.9445326935 | -0.4873667236 | -0.0822607361 | 0.018940 | 2.000000 | | 4 | -0.9463522218 | -0.5065733980 | -0.0843344760 | 0.000484 | 2.000000 | | 5 | -0.9463542373 | -0.5067691527 | -0.0843717180 | 0.000077 | 2.000000 | | 6 | -0.9463542591 | -0.5067514125 | -0.0843702442 | 0.000018 | 2.000000 | | 7 | -0.9463542601 | -0.5067510458 | -0.0843703249 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.1118050540 au Kinetic energy: 1.0693951376 au Potential energy: -3.1812001916 au ------------------------------------------------- Two-electron energy: 0.4511650796 au Coulomb energy: 1.0422864503 au Exchange energy: -0.5067510458 au Correlation energy: -0.0843703249 au ------------------------------------------------- Electronic energy: -1.6606399744 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9463542601 au ------------------------------------------------- KS HOMO energy: -14.412476 eV KS LUMO energy: -1.588712 eV KS HOMO-LUMO gap: 12.823764 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.88728129 -0.36446228 -0.18178330 -0.26589644 0.00000000 2 -0.28963145 -0.17529616 -0.04131363 0.42688192 0.00000000 3 -0.09478544 1.71890692 -0.29330040 2.89052081 0.00000000 4 0.00004589 -2.01230208 0.61302967 5.38378798 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.01938180 7 -0.01438243 0.01160829 -0.00597264 0.01061695 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.03410457 10 -0.02106184 0.07503709 -0.01981398 0.22425000 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001 12 0.00000000 0.00000000 0.00000000 0.00000000 0.48928284 13 -0.00257109 0.65007165 -0.17530374 1.24122710 0.00000000 14 -0.00038791 -0.00020093 0.00742856 0.00699660 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 -0.00038791 -0.00020093 0.00742856 0.00699660 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00307496 19 -0.00270287 0.00444490 0.00687820 0.01836835 0.00000000 20 -0.00198946 -0.01496998 0.06355862 0.09250899 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 -0.00198947 -0.01497003 0.06355863 0.09250896 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00921922 25 -0.00642284 0.00595016 0.03740010 0.19518045 0.00000000 26 -0.88727962 0.36446158 -0.18179430 0.26589116 0.00000000 27 -0.28962879 0.17529611 -0.04130924 -0.42688506 0.00000000 28 -0.09479580 -1.71891347 -0.29285604 -2.89051135 0.00000000 29 0.00004560 2.01231295 0.61308526 -5.38378277 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.01938165 32 0.01438247 0.01160827 0.00597216 0.01061696 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 0.03410720 35 0.02106174 0.07503696 0.01980421 0.22425080 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001 37 0.00000000 0.00000000 0.00000000 0.00000000 0.48929976 38 0.00257341 0.65006891 0.17519390 1.24123280 0.00000000 39 -0.00038790 0.00020102 0.00742822 -0.00699675 0.00000000 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 -0.00038791 0.00020102 0.00742822 -0.00699675 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00307499 44 -0.00270288 -0.00444484 0.00687842 -0.01836857 0.00000000 45 -0.00198926 0.01497066 0.06355120 -0.09251032 0.00000000 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 48 -0.00198927 0.01497072 0.06355122 -0.09251029 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00921585 50 -0.00642244 -0.00595015 0.03739805 -0.19518421 0.00000000 6 7 8 9 10 1 0.00000000 0.50185981 0.00000000 0.00000000 -0.60055645 2 0.00000000 0.22481187 0.00000000 0.00000000 -0.96654188 3 0.00000000 -1.97751889 0.00000000 0.00000000 1.61847825 4 0.00000000 0.71440623 0.00000000 0.00000000 -0.22695078 5 0.01938180 0.00000000 -0.00000000 -0.01180034 0.00000000 6 0.00000000 0.00000000 -0.01180034 0.00000000 0.00000000 7 0.00000000 -0.00222022 0.00000000 0.00000000 -0.00620395 8 0.03410457 0.00000000 0.00000000 0.32573556 0.00000000 9 0.00000000 0.00000000 0.32573552 -0.00000000 0.00000000 10 0.00000000 0.16691982 0.00000000 0.00000000 0.06870170 11 0.48928286 0.00000000 0.00000003 2.92933511 0.00000000 12 0.00000001 0.00000000 2.92933503 -0.00000003 0.00000000 13 0.00000000 1.38334926 0.00000000 0.00000000 1.98114116 14 0.00000000 0.03010754 0.00000000 0.00000000 -0.04436076 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00307496 0.00000000 0.00000000 -0.00053111 0.00000000 17 0.00000000 0.03010754 0.00000000 0.00000000 -0.04436076 18 0.00000000 0.00000000 -0.00053111 0.00000000 0.00000000 19 0.00000000 0.03681357 0.00000000 0.00000000 -0.05946677 20 0.00000000 0.22246776 0.00000000 0.00000000 -0.52081894 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 -0.00921920 0.00000000 0.00000000 0.33107340 0.00000000 23 0.00000000 0.22246775 0.00000000 0.00000000 -0.52081892 24 -0.00000000 0.00000000 0.33107336 -0.00000000 0.00000000 25 0.00000000 0.54269901 0.00000000 0.00000000 -0.21974133 26 0.00000000 0.50185942 0.00000000 0.00000000 -0.60056041 27 0.00000000 0.22483438 0.00000000 0.00000000 -0.96655052 28 0.00000000 -1.97735245 0.00000000 0.00000000 1.61892968 29 0.00000000 0.71438566 0.00000000 0.00000000 -0.22694047 30 0.01938165 0.00000000 0.00000000 0.01180026 0.00000000 31 0.00000000 0.00000000 0.01180026 -0.00000000 0.00000000 32 0.00000000 0.00222006 0.00000000 0.00000000 0.00620373 33 0.03410719 0.00000000 -0.00000000 -0.32573377 0.00000000 34 0.00000000 0.00000000 -0.32573373 0.00000000 0.00000000 35 0.00000000 -0.16692940 0.00000000 0.00000000 -0.06870638 36 0.48929974 0.00000000 -0.00000003 -2.92933382 0.00000000 37 0.00000001 0.00000000 -2.92933374 0.00000003 0.00000000 38 0.00000000 -1.38338766 0.00000000 0.00000000 -1.98123878 39 0.00000000 0.03010728 0.00000000 0.00000000 -0.04436109 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 -0.00307499 0.00000000 0.00000000 -0.00053112 0.00000000 42 0.00000000 0.03010728 0.00000000 0.00000000 -0.04436109 43 0.00000000 0.00000000 -0.00053113 0.00000000 0.00000000 44 0.00000000 0.03681385 0.00000000 0.00000000 -0.05946679 45 0.00000000 0.22246462 0.00000000 0.00000000 -0.52082896 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00921583 0.00000000 0.00000000 0.33107419 0.00000000 48 0.00000000 0.22246460 0.00000000 0.00000000 -0.52082894 49 0.00000000 0.00000000 0.33107415 -0.00000000 0.00000000 50 0.00000000 0.54270156 0.00000000 0.00000000 -0.21974756 11 12 13 14 15 1 -0.49314530 0.84698739 0.00000004 0.00000000 -0.06590574 2 -3.14568452 2.50107955 0.00000002 0.00000000 0.63214324 3 -62.65641603 -82.76442892 -0.00000016 0.00000000 2.13957238 4 -3.73357776 0.62997630 0.00000004 0.00000000 -0.38177956 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00431536 -0.04154395 -0.00000000 0.00000000 0.06876678 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -1.32876480 -0.70082454 0.00000001 0.00000000 -0.34925171 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -15.04451974 -17.21638844 0.00000006 0.00000000 -1.77299070 14 0.01170827 0.08190464 0.02684949 0.00000000 -0.06565696 15 0.00000000 0.00000000 0.00000000 -0.03100306 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.01170827 0.08190465 -0.02684946 0.00000000 -0.06565696 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 -0.04883690 0.02666131 0.00000001 0.00000000 -0.07936738 20 0.47227205 2.01018944 -0.46861444 -0.00000000 -0.36841304 21 0.00000000 0.00000000 -0.00000000 0.54110942 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.47227203 2.01018937 0.46861460 0.00000000 -0.36841299 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 -0.33344481 1.54845678 0.00000013 0.00000000 -1.88895004 26 0.49314576 -0.84698717 0.00000005 0.00000000 -0.06590893 27 3.14568398 -2.50107616 0.00000001 0.00000000 0.63216389 28 62.65641852 82.76443125 -0.00000042 0.00000000 2.13967395 29 3.73357536 -0.62997759 0.00000004 0.00000000 -0.38177017 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 -0.00431534 -0.04154401 0.00000000 0.00000000 -0.06876698 33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 -1.32876579 -0.70082397 -0.00000000 0.00000000 0.34924481 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38 -15.04451705 -17.21638364 -0.00000000 0.00000000 1.77296394 39 -0.01170831 -0.08190505 0.02684956 0.00000000 -0.06565710 40 0.00000000 0.00000000 0.00000000 -0.03100313 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 -0.01170831 -0.08190506 -0.02684953 0.00000000 -0.06565710 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 0.04883690 -0.02666170 0.00000001 0.00000000 -0.07936706 45 -0.47227226 -2.01019155 -0.46861382 -0.00000000 -0.36841406 46 0.00000000 0.00000000 -0.00000000 0.54110871 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 -0.47227224 -2.01019148 0.46861399 0.00000000 -0.36841400 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 50 0.33344534 -1.54845820 0.00000013 0.00000000 -1.88894336 16 17 18 19 20 1 0.00000000 0.00000000 0.00000000 0.00000000 -0.26973945 2 0.00000000 0.00000000 0.00000000 0.00000000 -0.87031337 3 0.00000000 0.00000000 0.00000000 0.00000000 2.63849304 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.22507643 5 0.00000000 0.02458229 -0.00000001 0.06313427 0.00000000 6 -0.02458229 0.00000000 -0.06313427 -0.00000001 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.00058042 8 -0.00000002 -0.63196990 0.00000008 -0.91550715 0.00000000 9 0.63196991 -0.00000002 0.91550712 0.00000008 0.00000000 10 0.00000000 0.00000000 0.00000000 0.00000000 0.14516457 11 0.00000001 0.41799241 0.00000024 -2.81881386 0.00000000 12 -0.41799241 0.00000001 2.81881391 0.00000024 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 1.61787392 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.12933436 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00664467 0.00000000 -0.01511314 0.00000000 17 0.00000000 0.00000000 0.00000000 0.00000000 -0.12933437 18 -0.00664467 0.00000000 0.01511313 0.00000000 0.00000000 19 0.00000000 0.00000000 0.00000000 0.00000000 -0.13822800 20 0.00000000 0.00000000 0.00000000 0.00000000 -1.36560283 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 -0.00000001 -0.16914154 0.00000012 -1.37640681 0.00000000 23 0.00000000 0.00000000 0.00000000 0.00000000 -1.36560281 24 0.16914152 -0.00000001 1.37640680 0.00000012 0.00000000 25 0.00000000 0.00000000 0.00000000 0.00000000 -0.20047968 26 0.00000000 0.00000000 0.00000000 0.00000000 -0.26973730 27 0.00000000 0.00000000 0.00000000 0.00000000 -0.87035542 28 0.00000000 0.00000000 0.00000000 0.00000000 2.63808295 29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22508809 30 0.00000000 0.02458222 0.00000001 -0.06313446 0.00000000 31 -0.02458222 0.00000000 0.06313446 0.00000001 0.00000000 32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00058014 33 -0.00000002 -0.63196683 -0.00000008 0.91551023 0.00000000 34 0.63196684 -0.00000002 -0.91551020 -0.00000008 0.00000000 35 0.00000000 0.00000000 0.00000000 0.00000000 -0.14514431 36 0.00000001 0.41799164 -0.00000024 2.81881201 0.00000000 37 -0.41799165 0.00000001 -2.81881207 -0.00000024 0.00000000 38 0.00000000 0.00000000 0.00000000 0.00000000 -1.61777833 39 0.00000000 0.00000000 0.00000000 0.00000000 -0.12933436 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 -0.00000000 -0.00664470 0.00000000 -0.01511319 0.00000000 42 0.00000000 0.00000000 0.00000000 0.00000000 -0.12933437 43 0.00664470 -0.00000000 0.01511319 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 0.00000000 -0.13822906 45 0.00000000 0.00000000 0.00000000 0.00000000 -1.36559825 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000001 0.16913943 0.00000012 -1.37640200 0.00000000 48 0.00000000 0.00000000 0.00000000 0.00000000 -1.36559821 49 -0.16913941 0.00000001 1.37640200 0.00000012 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 -0.20049021 21 22 23 24 25 1 -0.23965993 0.00000000 -0.00000003 0.00000000 0.00000000 2 9.95864746 0.00000000 0.00000006 0.00000000 0.00000000 3 34.79253675 0.00000000 0.00000925 0.00000000 0.00000000 4 2.07033073 0.00000000 -0.00000015 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 -0.00000000 -0.04200172 6 0.00000000 0.00000000 0.00000000 -0.04200172 0.00000000 7 0.05176109 0.00000000 0.00000001 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000001 0.60124189 9 0.00000000 0.00000000 0.00000000 0.60124188 -0.00000001 10 3.87710373 0.00000000 0.00000021 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 -0.00000000 -0.17954079 12 0.00000000 0.00000000 0.00000000 -0.17954079 0.00000000 13 8.90171021 0.00000000 0.00000179 0.00000000 0.00000000 14 0.00079517 0.00000000 -0.04107599 0.00000000 0.00000000 15 0.00000000 0.04743042 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.03119424 17 0.00079517 0.00000000 0.04107594 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 0.03119424 -0.00000000 19 0.19398797 0.00000000 -0.00000001 0.00000000 0.00000000 20 -0.17073588 0.00000000 1.34547262 0.00000000 0.00000000 21 0.00000000 -1.55361854 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 -0.00000002 -1.16272624 23 -0.17073603 -0.00000000 -1.34547364 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 -1.16272625 0.00000002 25 2.44364784 0.00000000 -0.00000030 0.00000000 0.00000000 26 0.23966105 0.00000000 0.00000003 0.00000000 0.00000000 27 -9.95864126 0.00000000 -0.00000006 0.00000000 0.00000000 28 -34.79254818 0.00000000 -0.00000928 0.00000000 0.00000000 29 -2.07032996 0.00000000 0.00000016 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 -0.00000000 -0.04200141 31 0.00000000 0.00000000 0.00000000 -0.04200142 0.00000000 32 0.05176085 0.00000000 0.00000001 0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000001 0.60123862 34 0.00000000 0.00000000 0.00000000 0.60123861 -0.00000001 35 3.87710369 0.00000000 0.00000021 0.00000000 0.00000000 36 0.00000000 0.00000000 0.00000000 -0.00000000 -0.17955023 37 0.00000000 0.00000000 0.00000000 -0.17955023 0.00000000 38 8.90172218 0.00000000 0.00000181 0.00000000 0.00000000 39 -0.00079470 0.00000000 0.04107607 0.00000000 0.00000000 40 0.00000000 -0.04743052 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 -0.00000000 -0.03119435 42 -0.00079470 0.00000000 -0.04107602 0.00000000 0.00000000 43 0.00000000 0.00000000 0.00000000 -0.03119435 0.00000000 44 -0.19398743 0.00000000 0.00000001 0.00000000 0.00000000 45 0.17074282 -0.00000000 -1.34547287 0.00000000 0.00000000 46 0.00000000 1.55361884 -0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000002 1.16273175 48 0.17074298 0.00000000 1.34547391 0.00000000 0.00000000 49 0.00000000 0.00000000 0.00000000 1.16273175 -0.00000002 50 -2.44365024 0.00000000 0.00000031 0.00000000 0.00000000 26 27 28 29 30 1 0.21931358 -0.42404774 0.00000000 0.00000000 1.32635154 2 -5.81129403 2.18047770 0.00000000 0.00000000 28.84175863 3 -74.26146670 1.22352389 0.00000000 0.00000000 37.12761901 4 0.18995018 -0.18698461 0.00000000 0.00000000 1.06845118 5 0.00000000 0.00000000 -0.00000000 0.06882502 0.00000000 6 0.00000000 0.00000000 -0.06882502 -0.00000000 0.00000000 7 -0.07284565 0.07696098 0.00000000 0.00000000 0.08933389 8 0.00000000 0.00000000 0.00000022 -3.70914651 0.00000000 9 0.00000000 0.00000000 3.70914651 0.00000022 0.00000000 10 -3.56778943 -2.19785612 0.00000000 0.00000000 13.34230770 11 0.00000000 0.00000000 0.00000012 -1.98306186 0.00000000 12 0.00000000 0.00000000 1.98306189 0.00000012 0.00000000 13 -15.20227750 -1.48794427 0.00000000 0.00000000 8.60262601 14 0.19202589 -0.05241991 0.00000000 0.00000000 -0.04923893 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000001 -0.08518684 0.00000000 17 0.19202589 -0.05241990 0.00000000 0.00000000 -0.04923891 18 0.00000000 0.00000000 0.08518684 0.00000001 0.00000000 19 -0.01339277 -0.12571187 0.00000000 0.00000000 0.37916413 20 3.91859478 -0.17689020 0.00000000 0.00000000 -1.85434943 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000011 -1.84999831 0.00000000 23 3.91859446 -0.17689021 0.00000000 0.00000000 -1.85434944 24 0.00000000 0.00000000 1.84999833 0.00000011 0.00000000 25 0.99345468 -2.45278668 0.00000000 0.00000000 2.00788479 26 -0.21931603 -0.42404398 0.00000000 0.00000000 -1.32635228 27 5.81129586 2.18050606 0.00000000 0.00000000 -28.84175555 28 74.26146676 1.22353511 0.00000000 0.00000000 -37.12761775 29 -0.18995055 -0.18698328 0.00000000 0.00000000 -1.06845126 30 0.00000000 0.00000000 0.00000000 -0.06882517 0.00000000 31 0.00000000 0.00000000 0.06882517 0.00000000 0.00000000 32 -0.07284582 -0.07696085 0.00000000 0.00000000 0.08933394 33 0.00000000 0.00000000 -0.00000022 3.70914707 0.00000000 34 0.00000000 0.00000000 -3.70914707 -0.00000022 0.00000000 35 -3.56778915 2.19784319 0.00000000 0.00000000 13.34231065 36 0.00000000 0.00000000 -0.00000012 1.98306154 0.00000000 37 0.00000000 0.00000000 -1.98306158 -0.00000012 0.00000000 38 -15.20227719 1.48794095 0.00000000 0.00000000 8.60262676 39 -0.19202617 -0.05241981 0.00000000 0.00000000 0.04923885 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000001 -0.08518705 0.00000000 42 -0.19202617 -0.05241981 0.00000000 0.00000000 0.04923884 43 0.00000000 0.00000000 0.08518704 0.00000001 0.00000000 44 0.01339226 -0.12571188 0.00000000 0.00000000 -0.37916470 45 -3.91859509 -0.17689089 0.00000000 0.00000000 1.85434889 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000011 -1.84999837 0.00000000 48 -3.91859477 -0.17689090 0.00000000 0.00000000 1.85434890 49 0.00000000 0.00000000 1.84999838 0.00000011 0.00000000 50 -0.99345465 -2.45278480 0.00000000 0.00000000 -2.00788740 31 32 33 34 35 1 -6.62521337 -5.51306013 0.00000000 0.00000000 0.00000026 2 2.17891329 20.87537893 0.00000000 0.00000000 -0.00000013 3 2.50028030 47.54150176 0.00000000 0.00000000 -0.00000009 4 -0.20605012 -0.43883756 0.00000000 0.00000000 0.00000001 5 0.00000000 0.00000000 0.00000002 0.63287364 0.00000000 6 0.00000000 0.00000000 0.63287364 -0.00000002 0.00000000 7 0.01265429 0.56128952 0.00000000 0.00000000 -0.00000001 8 0.00000000 0.00000000 -0.00000002 -0.46837817 0.00000000 9 0.00000000 0.00000000 -0.46837817 0.00000002 0.00000000 10 0.42035721 9.07852587 0.00000000 0.00000000 0.00000001 11 0.00000000 0.00000000 0.00000001 0.16433848 0.00000000 12 0.00000000 0.00000000 0.16433848 -0.00000001 0.00000000 13 0.74486026 9.30843939 0.00000000 0.00000000 -0.00000001 14 -0.54652634 -0.67216677 0.00000000 0.00000000 -0.59154893 15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 16 0.00000000 0.00000000 0.00000001 0.33192844 0.00000000 17 -0.54652631 -0.67216675 0.00000000 0.00000000 0.59154900 18 0.00000000 0.00000000 0.33192844 -0.00000001 0.00000000 19 -0.89304189 0.25290745 0.00000000 0.00000000 0.00000004 20 -1.57373825 -4.16720550 0.00000000 0.00000000 0.21578722 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 -0.00000001 -0.16227463 0.00000000 23 -1.57373826 -4.16720550 0.00000000 0.00000000 -0.21578710 24 0.00000000 0.00000000 -0.16227464 0.00000001 0.00000000 25 -0.80265062 -1.37773208 0.00000000 0.00000000 0.00000005 26 -6.62520509 5.51306944 0.00000000 0.00000000 0.00000027 27 2.17889837 -20.87538284 0.00000000 0.00000000 -0.00000014 28 2.50019004 -47.54150520 0.00000000 0.00000000 -0.00000011 29 -0.20604889 0.43883796 0.00000000 0.00000000 0.00000001 30 0.00000000 0.00000000 0.00000002 0.63287302 0.00000000 31 0.00000000 0.00000000 0.63287302 -0.00000002 0.00000000 32 -0.01265359 0.56128923 0.00000000 0.00000000 0.00000001 33 0.00000000 0.00000000 -0.00000002 -0.46837732 0.00000000 34 0.00000000 0.00000000 -0.46837732 0.00000002 0.00000000 35 -0.42035015 9.07852637 0.00000000 0.00000000 -0.00000000 36 0.00000000 0.00000000 0.00000001 0.16433850 0.00000000 37 0.00000000 0.00000000 0.16433850 -0.00000001 0.00000000 38 -0.74484277 9.30843999 0.00000000 0.00000000 0.00000001 39 -0.54652568 0.67216778 0.00000000 0.00000000 -0.59154805 40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 41 0.00000000 0.00000000 -0.00000001 -0.33192834 0.00000000 42 -0.54652565 0.67216777 0.00000000 0.00000000 0.59154812 43 0.00000000 0.00000000 -0.33192834 0.00000001 0.00000000 44 -0.89304189 -0.25290598 0.00000000 0.00000000 0.00000004 45 -1.57373176 4.16720758 0.00000000 0.00000000 0.21578658 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000001 0.16227432 0.00000000 48 -1.57373177 4.16720758 0.00000000 0.00000000 -0.21578645 49 0.00000000 0.00000000 0.16227433 -0.00000001 0.00000000 50 -0.80264720 1.37773350 0.00000000 0.00000000 0.00000005 36 37 38 39 40 1 0.00000000 -0.01124504 -0.00000003 0.00000000 0.00000000 2 0.00000000 1.85607469 0.00000106 0.00000000 0.00000000 3 0.00000000 0.61857417 0.00000145 0.00000000 0.00000000 4 0.00000000 -0.08462929 0.00000000 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000003 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.69256530 7 0.00000000 1.00241633 0.00000001 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000002 9 0.00000000 0.00000000 0.00000000 0.00000000 0.47501225 10 0.00000000 -2.16185936 0.00000046 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.11351045 13 0.00000000 -0.72734558 0.00000030 0.00000000 0.00000000 14 0.00000000 -0.05660765 0.82013842 -0.00000000 0.00000000 15 -0.68306191 0.00000000 -0.00000000 -0.94701432 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000003 17 -0.00000000 -0.05660764 -0.82013851 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.61396082 19 0.00000000 -0.52407302 0.00000001 0.00000000 0.00000000 20 -0.00000000 -0.12742279 -0.46149682 0.00000000 0.00000000 21 0.24916958 0.00000000 0.00000000 0.53289051 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002 23 0.00000000 -0.12742279 0.46149656 -0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.37136503 25 0.00000000 -1.56438329 -0.00000001 0.00000000 0.00000000 26 0.00000000 -0.01124285 0.00000003 0.00000000 0.00000000 27 0.00000000 1.85609712 -0.00000106 0.00000000 0.00000000 28 0.00000000 0.61858488 -0.00000145 0.00000000 0.00000000 29 0.00000000 -0.08462845 -0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000003 31 0.00000000 0.00000000 0.00000000 0.00000000 -0.69255835 32 0.00000000 -1.00241590 0.00000001 0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000002 34 0.00000000 0.00000000 0.00000000 0.00000000 0.47497170 35 0.00000000 2.16184835 0.00000046 0.00000000 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11351957 38 0.00000000 0.72734262 0.00000030 0.00000000 0.00000000 39 0.00000000 -0.05660762 -0.82013905 0.00000000 0.00000000 40 -0.68306090 0.00000000 0.00000000 0.94701505 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000003 42 -0.00000000 -0.05660761 0.82013913 -0.00000000 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -0.61394812 44 0.00000000 -0.52407114 -0.00000001 0.00000000 0.00000000 45 -0.00000000 -0.12742309 0.46149700 -0.00000000 0.00000000 46 0.24916884 0.00000000 -0.00000000 -0.53289071 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000002 48 0.00000000 -0.12742309 -0.46149674 0.00000000 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 0.37137769 50 0.00000000 -1.56438149 0.00000001 0.00000000 0.00000000 41 42 43 44 45 1 0.00000000 0.00000000 0.00000000 -3.98311571 -4.80585439 2 0.00000000 0.00000000 0.00000000 -20.03171321 3.96532985 3 0.00000000 0.00000000 0.00000000 -10.57713084 1.99365321 4 0.00000000 0.00000000 0.00000000 -0.74318289 -0.16279423 5 0.69256530 0.00000002 -0.60083333 0.00000000 0.00000000 6 0.00000003 -0.60083333 -0.00000002 0.00000000 0.00000000 7 0.00000000 0.00000000 0.00000000 0.26834376 -0.09916032 8 -0.47501226 -0.00000009 3.26891287 0.00000000 0.00000000 9 -0.00000002 3.26891288 0.00000009 0.00000000 0.00000000 10 0.00000000 0.00000000 0.00000000 -9.97978385 0.67521070 11 0.11351045 -0.00000002 0.74666827 0.00000000 0.00000000 12 0.00000000 0.74666828 0.00000002 0.00000000 0.00000000 13 0.00000000 0.00000000 0.00000000 -2.86784313 0.38144342 14 0.00000000 0.00000000 0.00000000 0.00902310 -1.77429230 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 -0.61396082 -0.00000003 1.01398562 0.00000000 0.00000000 17 0.00000000 0.00000000 0.00000000 0.00902308 -1.77429229 18 -0.00000003 1.01398563 0.00000003 0.00000000 0.00000000 19 0.00000000 0.00000000 0.00000000 -1.64477401 -1.24906707 20 0.00000000 0.00000000 0.00000000 0.26233142 -1.39395929 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.37136503 -0.00000003 1.01955840 0.00000000 0.00000000 23 0.00000000 0.00000000 0.00000000 0.26233143 -1.39395929 24 0.00000002 1.01955840 0.00000003 0.00000000 0.00000000 25 0.00000000 0.00000000 0.00000000 -1.76462756 -0.89182804 26 0.00000000 0.00000000 0.00000000 3.98312302 -4.80584349 27 0.00000000 0.00000000 0.00000000 20.03170980 3.96527326 28 0.00000000 0.00000000 0.00000000 10.57712932 1.99354290 29 0.00000000 0.00000000 0.00000000 0.74318305 -0.16279276 30 0.69255835 -0.00000002 0.60084195 0.00000000 0.00000000 31 0.00000003 0.60084195 0.00000002 0.00000000 0.00000000 32 0.00000000 0.00000000 0.00000000 0.26834478 0.09916158 33 -0.47497169 0.00000009 -3.26891873 0.00000000 0.00000000 34 -0.00000002 -3.26891873 -0.00000009 0.00000000 0.00000000 35 0.00000000 0.00000000 0.00000000 -9.97978491 -0.67518937 36 0.11351957 0.00000002 -0.74666686 0.00000000 0.00000000 37 0.00000000 -0.74666687 -0.00000002 0.00000000 0.00000000 38 0.00000000 0.00000000 0.00000000 -2.86784347 -0.38142239 39 0.00000000 0.00000000 0.00000000 -0.00902212 -1.77428669 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.61394812 -0.00000003 1.01399294 0.00000000 0.00000000 42 0.00000000 0.00000000 0.00000000 -0.00902209 -1.77428668 43 0.00000003 1.01399294 0.00000003 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 1.64477402 -1.24906463 45 0.00000000 0.00000000 0.00000000 -0.26233058 -1.39394813 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.37137769 -0.00000003 1.01955404 0.00000000 0.00000000 48 0.00000000 0.00000000 0.00000000 -0.26233060 -1.39394813 49 -0.00000002 1.01955404 0.00000003 0.00000000 0.00000000 50 0.00000000 0.00000000 0.00000000 1.76462920 -0.89182289 46 47 48 49 50 1 0.00000000 0.00000000 2.61259366 -5.89458897 14.49073286 2 0.00000000 0.00000000 -18.94689641 0.21356204 9.68251420 3 0.00000000 0.00000000 -31.19801436 0.30892744 -4.34657470 4 0.00000000 0.00000000 0.35974052 -0.03687500 0.65105919 5 -0.00000006 1.12266832 0.00000000 0.00000000 0.00000000 6 -1.12266832 -0.00000006 0.00000000 0.00000000 0.00000000 7 0.00000000 0.00000000 -0.40252261 -0.18587238 3.00627617 8 0.00000001 -0.11291019 0.00000000 0.00000000 0.00000000 9 0.11291020 0.00000001 0.00000000 0.00000000 0.00000000 10 0.00000000 0.00000000 -7.23902091 1.10164985 6.06504381 11 0.00000002 -0.47940055 0.00000000 0.00000000 0.00000000 12 0.47940055 0.00000002 0.00000000 0.00000000 0.00000000 13 0.00000000 0.00000000 -5.98467115 0.02278338 -0.24706173 14 0.00000000 0.00000000 1.77614675 -0.48120141 0.84300132 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 -0.00000006 1.29728726 0.00000000 0.00000000 0.00000000 17 0.00000000 0.00000000 1.77614672 -0.48120140 0.84300132 18 -1.29728726 -0.00000006 0.00000000 0.00000000 0.00000000 19 0.00000000 0.00000000 0.62643254 1.23336999 3.60943241 20 0.00000000 0.00000000 3.27177461 -0.19619423 1.01428369 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000002 -0.31472306 0.00000000 0.00000000 0.00000000 23 0.00000000 0.00000000 3.27177463 -0.19619423 1.01428369 24 0.31472306 0.00000002 0.00000000 0.00000000 0.00000000 25 0.00000000 0.00000000 1.35358059 0.11140215 1.85677180 26 0.00000000 0.00000000 -2.61260751 -5.89458872 -14.49073226 27 0.00000000 0.00000000 18.94690826 0.21357301 -9.68251418 28 0.00000000 0.00000000 31.19802011 0.30893481 4.34657468 29 0.00000000 0.00000000 -0.35974102 -0.03687466 -0.65105919 30 0.00000006 -1.12266834 0.00000000 0.00000000 0.00000000 31 1.12266834 0.00000006 0.00000000 0.00000000 0.00000000 32 0.00000000 0.00000000 -0.40252244 0.18587306 3.00627621 33 -0.00000001 0.11291027 0.00000000 0.00000000 0.00000000 34 -0.11291027 -0.00000001 0.00000000 0.00000000 0.00000000 35 0.00000000 0.00000000 -7.23902272 -1.10165529 6.06504375 36 -0.00000002 0.47940051 0.00000000 0.00000000 0.00000000 37 -0.47940051 -0.00000002 0.00000000 0.00000000 0.00000000 38 0.00000000 0.00000000 -5.98467213 -0.02278520 -0.24706184 39 0.00000000 0.00000000 -1.77615210 -0.48120149 -0.84300134 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 -0.00000006 1.29728756 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77615206 -0.48120149 -0.84300134 43 -1.29728756 -0.00000006 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.62643616 1.23337083 -3.60943264 45 0.00000000 0.00000000 -3.27177860 -0.19619459 -1.01428372 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000002 -0.31472314 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.27177862 -0.19619459 -1.01428372 49 0.31472314 0.00000002 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35358329 0.11140292 -1.85677169 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.52964873 2 -0.05838409 3 -0.02408428 4 0.03739088 5 0.04703193 6 0.04703196 7 0.14143613 8 0.17770480 9 0.17770483 10 0.20315928 11 0.24993634 12 0.36369341 13 0.56242740 14 0.56242758 15 0.60421363 16 0.61560104 17 0.61560108 18 0.67542630 19 0.67542633 20 0.75237649 21 0.81325898 22 0.84364828 23 0.84364859 24 0.85332336 25 0.85332339 26 1.01125336 27 1.48225036 28 1.61161648 29 1.61161653 30 2.00690498 31 2.48555529 32 2.64752609 33 3.07099207 34 3.07099209 35 3.11844370 36 3.11844499 37 3.74764507 38 3.92117344 39 3.92117562 40 3.92815050 41 3.92815054 42 4.02213378 43 4.02213382 44 4.65793764 45 5.04331148 46 5.22201801 47 5.22201805 48 5.24314177 49 5.46320954 50 9.37004836 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9463542601 au GIC Ensemble energy: -0.8352535616 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2647464440 au Kinetic energy state 2: 0.5543780570 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8032131216 au Potential energy state 2: -1.5413479218 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3955331812 au Hartree energy state 2: 0.5150021692 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6389822998 au Exchange energy state 2: -0.1581413851 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0957800083 au Correlation energy state 2: -0.0542902559 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0406296647 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0406296647 au x ensemble derivative state 2: -0.1071145706 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.1071145706 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1227804255 au Individual energy state 2: -0.0772281929 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0455522326 au x energy contribution : 0.4808409147 au c energy contribution : 0.0414897525 au xc energy contribution : 0.5223306672 au x ensemble derivative : -0.1477442353 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1477442353 au ------------------------------------------------- Excitation energy 1 -> 2: 28.4509254041 eV x energy contribution : 13.0843477453 eV c energy contribution : 1.1289936700 eV xc energy contribution : 14.2133414153 eV x ensemble derivative : -4.0203254198 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -4.0203254198 eV ------------------------------------------------- Total CPU time for GOC-RKS = 44.558 seconds