****************************************** * 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 0.55000000 2 0.45000000 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 0.015851 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.823075 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.439 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: RS51 * ******************************************************************* ******************************************************************* * 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 | 13.8235461984 | -0.6601656771 | -0.0997996190 | 0.158498 | 2.000009 | | 2 | -0.7040873129 | -0.3334731212 | -0.0699886855 | 0.056808 | 2.000000 | | 3 | -0.7375163968 | -0.4050173678 | -0.0787590339 | 0.008198 | 2.000000 | | 4 | -0.7380071628 | -0.4122671697 | -0.0796514186 | 0.000703 | 2.000000 | | 5 | -0.7380153937 | -0.4135597700 | -0.0798068690 | 0.000036 | 2.000000 | | 6 | -0.7380154004 | -0.4135660158 | -0.0798088895 | 0.000011 | 2.000000 | | 7 | -0.7380154021 | -0.4135455028 | -0.0798065576 | 0.000001 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8703573213 au Kinetic energy: 1.0182333061 au Potential energy: -2.8885906274 au ------------------------------------------------- Two-electron energy: 0.4180562049 au Coulomb energy: 0.9114082653 au Exchange energy: -0.4135455028 au Correlation energy: -0.0798065576 au ------------------------------------------------- Electronic energy: -1.4523011164 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.7380154021 au ------------------------------------------------- KS HOMO energy: -15.533395 eV KS LUMO energy: -1.913401 eV KS HOMO-LUMO gap: 13.619994 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.90934680 0.41267684 0.20067679 0.26687232 0.00000000 2 0.29080332 0.19007042 0.06087967 -0.36587829 0.00000000 3 0.08764003 -0.99830949 0.22170643 -2.52317651 0.00000000 4 -0.00090922 1.62205862 -0.59173691 -5.44196636 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.01959598 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00111634 7 0.01640101 -0.01297006 0.00658751 -0.01043636 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 0.04350398 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00247832 10 0.02437567 -0.07868097 0.02309154 -0.20887328 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.48240395 12 0.00000000 0.00000000 0.00000000 0.00000000 0.02748143 13 0.00469260 -0.51305923 0.16545999 -1.09330686 0.00000000 14 0.00061780 -0.00003926 -0.00608879 -0.00577741 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00347824 17 0.00061780 -0.00003926 -0.00608880 -0.00577741 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00019815 19 0.00342287 -0.00614348 -0.00471485 -0.01757670 0.00000000 20 0.00051613 0.00382440 -0.05089729 -0.07641630 0.00000000 21 0.00000000 0.00000001 -0.00000000 0.00000001 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00894099 23 0.00051609 0.00382424 -0.05089724 -0.07641638 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00050935 25 0.00576846 -0.01782341 -0.02599418 -0.17364249 0.00000000 26 0.90934680 -0.41267684 0.20067679 -0.26687232 0.00000000 27 0.29080332 -0.19007042 0.06087967 0.36587829 0.00000000 28 0.08764003 0.99830949 0.22170643 2.52317651 0.00000000 29 -0.00090922 -1.62205862 -0.59173691 5.44196636 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.01959598 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00111634 32 -0.01640101 -0.01297006 -0.00658751 -0.01043636 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 0.04350398 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00247832 35 -0.02437567 -0.07868097 -0.02309154 -0.20887328 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 0.48240395 37 0.00000000 0.00000000 0.00000000 0.00000000 0.02748143 38 -0.00469260 -0.51305923 -0.16545999 -1.09330686 0.00000000 39 0.00061780 0.00003926 -0.00608879 0.00577741 0.00000000 40 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00347824 42 0.00061780 0.00003926 -0.00608880 0.00577741 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019815 44 0.00342287 0.00614348 -0.00471485 0.01757670 0.00000000 45 0.00051613 -0.00382440 -0.05089729 0.07641630 0.00000000 46 0.00000000 -0.00000001 -0.00000000 -0.00000001 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00894099 48 0.00051609 -0.00382424 -0.05089724 0.07641638 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00050935 50 0.00576846 0.01782341 -0.02599418 0.17364249 0.00000000 6 7 8 9 10 1 0.00000000 -0.51547355 0.00000000 0.00000000 0.57182148 2 0.00000000 -0.26121497 0.00000000 0.00000000 0.94143384 3 0.00000000 2.01714439 0.00000000 0.00000000 -1.50763966 4 0.00000000 -0.73432184 0.00000000 0.00000000 0.20315577 5 0.00111634 0.00000000 0.01105921 0.00063193 0.00000000 6 -0.01959599 0.00000000 0.00063193 -0.01105922 0.00000000 7 0.00000000 0.00095907 0.00000000 0.00000000 0.00652011 8 0.00247832 0.00000000 -0.31980155 -0.01827379 0.00000000 9 -0.04350397 0.00000000 -0.01827379 0.31980167 0.00000000 10 0.00000000 -0.16467340 0.00000000 0.00000000 -0.07511813 11 0.02748143 0.00000000 -2.90080182 -0.16575478 0.00000000 12 -0.48240396 0.00000000 -0.16575476 2.90080212 0.00000000 13 0.00000000 -1.27462778 0.00000000 0.00000000 -2.03202369 14 0.00000000 -0.03064171 0.00000000 0.00000000 0.04208016 15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 16 0.00019815 0.00000000 0.00036459 0.00002083 0.00000000 17 0.00000000 -0.03064170 0.00000000 0.00000000 0.04208014 18 -0.00347824 0.00000000 0.00002083 -0.00036459 0.00000000 19 0.00000000 -0.03857785 0.00000000 0.00000000 0.05706454 20 0.00000000 -0.23557027 0.00000000 0.00000000 0.49952975 21 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001 22 -0.00050935 0.00000000 -0.31961817 -0.01826331 0.00000000 23 0.00000000 -0.23557035 0.00000000 0.00000000 0.49952991 24 0.00894101 0.00000000 -0.01826331 0.31961832 0.00000000 25 0.00000000 -0.53328183 0.00000000 0.00000000 0.19434822 26 0.00000000 -0.51547355 0.00000000 0.00000000 0.57182148 27 0.00000000 -0.26121497 0.00000000 0.00000000 0.94143384 28 0.00000000 2.01714439 0.00000000 0.00000000 -1.50763966 29 0.00000000 -0.73432184 0.00000000 0.00000000 0.20315577 30 0.00111634 0.00000000 -0.01105921 -0.00063193 0.00000000 31 -0.01959599 0.00000000 -0.00063193 0.01105922 0.00000000 32 0.00000000 -0.00095907 0.00000000 0.00000000 -0.00652011 33 0.00247832 0.00000000 0.31980155 0.01827379 0.00000000 34 -0.04350397 0.00000000 0.01827379 -0.31980167 0.00000000 35 0.00000000 0.16467340 0.00000000 0.00000000 0.07511813 36 0.02748143 0.00000000 2.90080182 0.16575478 0.00000000 37 -0.48240396 0.00000000 0.16575476 -2.90080212 0.00000000 38 0.00000000 1.27462778 0.00000000 0.00000000 2.03202369 39 0.00000000 -0.03064171 0.00000000 0.00000000 0.04208016 40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 41 -0.00019815 0.00000000 0.00036459 0.00002083 0.00000000 42 0.00000000 -0.03064170 0.00000000 0.00000000 0.04208014 43 0.00347824 0.00000000 0.00002083 -0.00036459 0.00000000 44 0.00000000 -0.03857785 0.00000000 0.00000000 0.05706454 45 0.00000000 -0.23557027 0.00000000 0.00000000 0.49952975 46 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001 47 0.00050935 0.00000000 -0.31961817 -0.01826331 0.00000000 48 0.00000000 -0.23557035 0.00000000 0.00000000 0.49952991 49 -0.00894101 0.00000000 -0.01826331 0.31961832 0.00000000 50 0.00000000 -0.53328183 0.00000000 0.00000000 0.19434822 11 12 13 14 15 1 -0.52589084 -0.82357903 -0.00000028 0.00000003 0.00000000 2 -3.17683408 -2.37281666 -0.00000029 0.00000003 0.00000000 3 -58.75574855 85.04616219 0.00000192 -0.00000022 0.00000000 4 -3.83613948 -0.51443849 -0.00000025 0.00000003 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.02168064 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00122937 7 -0.00262335 0.04114396 0.00000002 -0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 0.62980123 9 0.00000000 0.00000000 0.00000000 0.00000000 0.03571211 10 -1.27719742 0.73773754 -0.00000004 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.42391171 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02403740 13 -14.23223381 17.78568537 0.00000031 -0.00000004 0.00000000 14 0.00831264 -0.08070010 0.02548601 0.00000028 0.00000000 15 -0.00000000 -0.00000000 0.00000031 -0.02942845 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00481449 17 0.00831265 -0.08070008 -0.02548616 -0.00000026 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00027300 19 -0.04780126 -0.02339471 -0.00000009 0.00000001 0.00000000 20 0.39224794 -1.99557957 -0.46811632 -0.00000491 0.00000000 21 -0.00000000 0.00000001 -0.00000576 0.54053326 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.16458779 23 0.39224801 -1.99557977 0.46811496 0.00000506 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00933275 25 -0.37530076 -1.51185311 -0.00000066 0.00000008 0.00000000 26 0.52589084 0.82357903 -0.00000028 0.00000003 0.00000000 27 3.17683408 2.37281666 -0.00000029 0.00000003 0.00000000 28 58.75574855 -85.04616219 0.00000192 -0.00000022 0.00000000 29 3.83613948 0.51443849 -0.00000025 0.00000003 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 -0.02168064 31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00122937 32 -0.00262335 0.04114396 -0.00000002 0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 0.62980123 34 0.00000000 0.00000000 0.00000000 0.00000000 0.03571211 35 -1.27719742 0.73773754 0.00000004 -0.00000000 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 -0.42391171 37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02403740 38 -14.23223381 17.78568537 -0.00000031 0.00000004 0.00000000 39 -0.00831264 0.08070010 0.02548601 0.00000028 0.00000000 40 0.00000000 0.00000000 0.00000031 -0.02942845 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00481449 42 -0.00831265 0.08070008 -0.02548616 -0.00000026 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00027300 44 0.04780126 0.02339471 -0.00000009 0.00000001 0.00000000 45 -0.39224794 1.99557957 -0.46811632 -0.00000491 0.00000000 46 0.00000000 -0.00000001 -0.00000576 0.54053326 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.16458779 48 -0.39224801 1.99557977 0.46811496 0.00000506 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00933275 50 0.37530076 1.51185311 -0.00000066 0.00000008 0.00000000 16 17 18 19 20 1 0.00000000 -0.07263308 0.00000000 0.00000000 0.24677727 2 0.00000000 0.57975018 0.00000000 0.00000000 0.90684464 3 0.00000000 2.21215079 0.00000000 0.00000000 -2.59898174 4 0.00000000 -0.39177641 0.00000000 0.00000000 0.21981488 5 0.00122937 0.00000000 -0.06322797 0.00360487 0.00000000 6 -0.02168064 0.00000000 -0.00360487 -0.06322798 0.00000000 7 0.00000000 0.06929038 0.00000000 0.00000000 0.00023588 8 -0.03571211 0.00000000 0.89207623 -0.05086067 0.00000000 9 0.62980123 0.00000000 0.05086066 0.89207627 0.00000000 10 0.00000000 -0.32803857 0.00000000 0.00000000 -0.15019044 11 0.02403740 0.00000000 2.82660825 -0.16115569 0.00000000 12 -0.42391170 0.00000000 0.16115571 2.82660800 0.00000000 13 0.00000000 -1.73765158 0.00000000 0.00000000 -1.66709407 14 0.00000000 -0.06800904 0.00000000 0.00000000 0.12624212 15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 16 0.00027300 0.00000000 0.01445022 -0.00082386 0.00000000 17 0.00000000 -0.06800903 0.00000000 0.00000000 0.12624210 18 -0.00481449 0.00000000 0.00082386 0.01445023 0.00000000 19 0.00000000 -0.08052052 0.00000000 0.00000000 0.13328327 20 0.00000000 -0.39963137 0.00000000 0.00000000 1.35447550 21 0.00000000 0.00000002 0.00000000 0.00000000 -0.00000002 22 -0.00933275 0.00000000 1.36452059 -0.07779652 0.00000000 23 0.00000000 -0.39963163 0.00000000 0.00000000 1.35447581 24 0.16458778 0.00000000 0.07779652 1.36452060 0.00000000 25 0.00000000 -1.87487436 0.00000000 0.00000000 0.15630591 26 0.00000000 -0.07263308 0.00000000 0.00000000 0.24677727 27 0.00000000 0.57975018 0.00000000 0.00000000 0.90684464 28 0.00000000 2.21215079 0.00000000 0.00000000 -2.59898174 29 0.00000000 -0.39177641 0.00000000 0.00000000 0.21981488 30 0.00122937 0.00000000 0.06322797 -0.00360487 0.00000000 31 -0.02168064 0.00000000 0.00360487 0.06322798 0.00000000 32 0.00000000 -0.06929038 0.00000000 0.00000000 -0.00023588 33 -0.03571211 0.00000000 -0.89207623 0.05086067 0.00000000 34 0.62980123 0.00000000 -0.05086066 -0.89207627 0.00000000 35 0.00000000 0.32803857 0.00000000 0.00000000 0.15019044 36 0.02403740 0.00000000 -2.82660825 0.16115569 0.00000000 37 -0.42391170 0.00000000 -0.16115571 -2.82660800 0.00000000 38 0.00000000 1.73765158 0.00000000 0.00000000 1.66709407 39 0.00000000 -0.06800904 0.00000000 0.00000000 0.12624212 40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 41 -0.00027300 0.00000000 0.01445022 -0.00082386 0.00000000 42 0.00000000 -0.06800903 0.00000000 0.00000000 0.12624210 43 0.00481449 0.00000000 0.00082386 0.01445023 0.00000000 44 0.00000000 -0.08052052 0.00000000 0.00000000 0.13328327 45 0.00000000 -0.39963137 0.00000000 0.00000000 1.35447550 46 0.00000000 0.00000002 0.00000000 0.00000000 -0.00000002 47 0.00933275 0.00000000 1.36452059 -0.07779652 0.00000000 48 0.00000000 -0.39963163 0.00000000 0.00000000 1.35447581 49 -0.16458778 0.00000000 0.07779652 1.36452060 0.00000000 50 0.00000000 -1.87487436 0.00000000 0.00000000 0.15630591 21 22 23 24 25 1 0.24589004 0.00000001 0.00000008 0.00000000 0.00000000 2 -9.74098373 -0.00000012 -0.00000106 0.00000000 0.00000000 3 -32.80322272 -0.00000440 -0.00003834 0.00000000 0.00000000 4 -2.10221003 0.00000004 0.00000038 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 -0.04112866 -0.00234423 6 0.00000000 0.00000000 0.00000000 -0.00234423 0.04112866 7 -0.04954956 -0.00000000 -0.00000003 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.59775640 0.03407061 9 0.00000000 0.00000000 0.00000000 0.03407061 -0.59775640 10 -3.73317866 -0.00000013 -0.00000113 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 -0.17863556 -0.01018178 12 0.00000000 0.00000000 0.00000000 -0.01018178 0.17863556 13 -8.50924309 -0.00000088 -0.00000766 0.00000000 0.00000000 14 -0.00501087 -0.00000039 -0.04025124 0.00000000 0.00000000 15 -0.00000000 -0.04647840 0.00000046 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.03047927 0.00173724 17 -0.00501087 0.00000041 0.04025142 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00173724 -0.03047927 19 -0.19309232 0.00000000 0.00000002 0.00000000 0.00000000 20 0.05362820 0.00001360 1.34501053 0.00000000 0.00000000 21 0.00000002 1.55308218 -0.00001544 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 -1.16092812 -0.06616997 23 0.05362784 -0.00001314 -1.34500656 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 -0.06616997 1.16092812 25 -2.46880779 0.00000010 0.00000090 0.00000000 0.00000000 26 -0.24589004 -0.00000001 -0.00000008 0.00000000 0.00000000 27 9.74098373 0.00000012 0.00000106 0.00000000 0.00000000 28 32.80322272 0.00000440 0.00003834 0.00000000 0.00000000 29 2.10221003 -0.00000004 -0.00000038 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 -0.04112866 -0.00234423 31 0.00000000 0.00000000 0.00000000 -0.00234423 0.04112866 32 -0.04954956 -0.00000000 -0.00000003 0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 0.59775640 0.03407061 34 0.00000000 0.00000000 0.00000000 0.03407061 -0.59775640 35 -3.73317866 -0.00000013 -0.00000113 0.00000000 0.00000000 36 0.00000000 0.00000000 0.00000000 -0.17863556 -0.01018178 37 0.00000000 0.00000000 0.00000000 -0.01018178 0.17863556 38 -8.50924309 -0.00000088 -0.00000766 0.00000000 0.00000000 39 0.00501087 0.00000039 0.04025124 0.00000000 0.00000000 40 0.00000000 0.04647840 -0.00000046 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 -0.03047927 -0.00173724 42 0.00501087 -0.00000041 -0.04025142 0.00000000 0.00000000 43 0.00000000 0.00000000 0.00000000 -0.00173724 0.03047927 44 0.19309232 -0.00000000 -0.00000002 0.00000000 0.00000000 45 -0.05362820 -0.00001360 -1.34501053 0.00000000 0.00000000 46 -0.00000002 -1.55308218 0.00001544 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 1.16092812 0.06616997 48 -0.05362784 0.00001314 1.34500656 0.00000000 0.00000000 49 0.00000000 0.00000000 0.00000000 0.06616997 -1.16092812 50 2.46880779 -0.00000010 -0.00000090 0.00000000 0.00000000 26 27 28 29 30 1 -0.20856804 0.41822892 0.00000000 0.00000000 1.34401627 2 5.97588310 -2.18364695 0.00000000 0.00000000 28.72459131 3 75.54280957 -1.24264808 0.00000000 0.00000000 37.03365885 4 -0.14583047 0.18962150 0.00000000 0.00000000 1.07809326 5 0.00000000 0.00000000 -0.06530428 0.00370772 0.00000000 6 0.00000000 0.00000000 -0.00370772 -0.06530427 0.00000000 7 0.07304782 -0.07326624 0.00000000 0.00000000 0.08882473 8 0.00000000 0.00000000 3.70138690 -0.21015033 0.00000000 9 0.00000000 0.00000000 0.21015033 3.70138685 0.00000000 10 3.64291458 2.19170027 0.00000000 0.00000000 13.28672259 11 0.00000000 0.00000000 1.99481677 -0.11325792 0.00000000 12 0.00000000 0.00000000 0.11325793 1.99481669 0.00000000 13 15.51237136 1.49848302 0.00000000 0.00000000 8.59287016 14 -0.19010993 0.05309502 0.00000000 0.00000000 -0.04598530 15 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.08559867 -0.00485996 0.00000000 17 -0.19010990 0.05309503 0.00000000 0.00000000 -0.04598532 18 0.00000000 0.00000000 0.00485996 0.08559866 0.00000000 19 0.01705115 0.12788914 0.00000000 0.00000000 0.37472673 20 -3.92051696 0.18263652 0.00000000 0.00000000 -1.83118605 21 0.00000008 0.00000000 0.00000000 0.00000000 -0.00000000 22 0.00000000 0.00000000 1.85334271 -0.10522558 0.00000000 23 -3.92051824 0.18263652 0.00000000 0.00000000 -1.83118601 24 0.00000000 0.00000000 0.10522558 1.85334268 0.00000000 25 -0.93201996 2.46546917 0.00000000 0.00000000 2.02406330 26 0.20856804 0.41822892 0.00000000 0.00000000 -1.34401627 27 -5.97588310 -2.18364695 0.00000000 0.00000000 -28.72459131 28 -75.54280957 -1.24264808 0.00000000 0.00000000 -37.03365885 29 0.14583047 0.18962150 0.00000000 0.00000000 -1.07809326 30 0.00000000 0.00000000 0.06530428 -0.00370772 0.00000000 31 0.00000000 0.00000000 0.00370772 0.06530427 0.00000000 32 0.07304782 0.07326624 0.00000000 0.00000000 0.08882473 33 0.00000000 0.00000000 -3.70138690 0.21015033 0.00000000 34 0.00000000 0.00000000 -0.21015033 -3.70138685 0.00000000 35 3.64291458 -2.19170027 0.00000000 0.00000000 13.28672259 36 0.00000000 0.00000000 -1.99481677 0.11325792 0.00000000 37 0.00000000 0.00000000 -0.11325793 -1.99481669 0.00000000 38 15.51237136 -1.49848302 0.00000000 0.00000000 8.59287016 39 0.19010993 0.05309502 0.00000000 0.00000000 0.04598530 40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 41 0.00000000 0.00000000 0.08559867 -0.00485996 0.00000000 42 0.19010990 0.05309503 0.00000000 0.00000000 0.04598532 43 0.00000000 0.00000000 0.00485996 0.08559866 0.00000000 44 -0.01705115 0.12788914 0.00000000 0.00000000 -0.37472673 45 3.92051696 0.18263652 0.00000000 0.00000000 1.83118605 46 -0.00000008 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 1.85334271 -0.10522558 0.00000000 48 3.92051824 0.18263652 0.00000000 0.00000000 1.83118601 49 0.00000000 0.00000000 0.10522558 1.85334268 0.00000000 50 0.93201996 2.46546917 0.00000000 0.00000000 -2.02406330 31 32 33 34 35 1 -6.60181580 -5.49555360 0.00000000 0.00000000 0.00000046 2 2.14480036 20.97857447 0.00000000 0.00000000 -0.00000019 3 2.50176543 47.88036155 0.00000000 0.00000000 -0.00000018 4 -0.20627366 -0.43782429 0.00000000 0.00000000 0.00000001 5 0.00000000 0.00000000 0.63113494 -0.03568200 0.00000000 6 0.00000000 0.00000000 0.03568200 0.63113494 0.00000000 7 0.00747336 0.55805854 0.00000000 0.00000000 -0.00000000 8 0.00000000 0.00000000 -0.47040740 0.02659507 0.00000000 9 0.00000000 0.00000000 -0.02659507 -0.47040740 0.00000000 10 0.43303778 9.13772367 0.00000000 0.00000000 -0.00000001 11 0.00000000 0.00000000 0.16559360 -0.00936204 0.00000000 12 0.00000000 0.00000000 0.00936204 0.16559360 0.00000000 13 0.75391924 9.38069418 0.00000000 0.00000000 -0.00000004 14 -0.53869391 -0.66641974 0.00000000 0.00000000 0.59160889 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00001475 16 0.00000000 0.00000000 0.33215911 -0.01877903 0.00000000 17 -0.53869398 -0.66641978 0.00000000 0.00000000 -0.59160879 18 0.00000000 0.00000000 0.01877903 0.33215911 0.00000000 19 -0.88457491 0.25724019 0.00000000 0.00000000 0.00000006 20 -1.57393163 -4.18283567 0.00000000 0.00000000 -0.21686618 21 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000541 22 0.00000000 0.00000000 -0.16332039 0.00923352 0.00000000 23 -1.57393161 -4.18283565 0.00000000 0.00000000 0.21686640 24 0.00000000 0.00000000 -0.00923352 -0.16332040 0.00000000 25 -0.79020817 -1.37162538 0.00000000 0.00000000 0.00000007 26 -6.60181580 5.49555360 0.00000000 0.00000000 0.00000046 27 2.14480036 -20.97857447 0.00000000 0.00000000 -0.00000019 28 2.50176543 -47.88036155 0.00000000 0.00000000 -0.00000018 29 -0.20627366 0.43782429 0.00000000 0.00000000 0.00000001 30 0.00000000 0.00000000 0.63113494 -0.03568200 0.00000000 31 0.00000000 0.00000000 0.03568200 0.63113494 0.00000000 32 -0.00747336 0.55805854 0.00000000 0.00000000 0.00000000 33 0.00000000 0.00000000 -0.47040740 0.02659507 0.00000000 34 0.00000000 0.00000000 -0.02659507 -0.47040740 0.00000000 35 -0.43303778 9.13772367 0.00000000 0.00000000 0.00000001 36 0.00000000 0.00000000 0.16559360 -0.00936204 0.00000000 37 0.00000000 0.00000000 0.00936204 0.16559360 0.00000000 38 -0.75391924 9.38069418 0.00000000 0.00000000 0.00000004 39 -0.53869391 0.66641974 0.00000000 0.00000000 0.59160889 40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00001475 41 0.00000000 0.00000000 -0.33215911 0.01877903 0.00000000 42 -0.53869398 0.66641978 0.00000000 0.00000000 -0.59160879 43 0.00000000 0.00000000 -0.01877903 -0.33215911 0.00000000 44 -0.88457491 -0.25724019 0.00000000 0.00000000 0.00000006 45 -1.57393163 4.18283567 0.00000000 0.00000000 -0.21686618 46 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000541 47 0.00000000 0.00000000 0.16332039 -0.00923352 0.00000000 48 -1.57393161 4.18283565 0.00000000 0.00000000 0.21686640 49 0.00000000 0.00000000 0.00923352 0.16332040 0.00000000 50 -0.79020817 1.37162538 0.00000000 0.00000000 0.00000007 36 37 38 39 40 1 0.00000005 -0.09439077 0.00000009 0.00000001 0.00000000 2 -0.00000002 1.88490215 -0.00000141 -0.00000016 0.00000000 3 -0.00000002 0.63889451 -0.00000219 -0.00000025 0.00000000 4 0.00000000 -0.08659699 -0.00000000 -0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.69226441 6 0.00000000 0.00000000 0.00000000 0.00000000 0.03906640 7 -0.00000000 1.00144030 -0.00000002 -0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.47542057 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02682930 10 -0.00000000 -2.16235306 -0.00000062 -0.00000007 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.11375645 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00641959 13 -0.00000000 -0.72871841 -0.00000045 -0.00000005 0.00000000 14 -0.00001277 -0.06516923 0.82017971 -0.00001587 0.00000000 15 0.68313106 0.00000000 0.00001833 0.94706189 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.61261596 17 0.00001278 -0.06516923 -0.82017961 0.00001588 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.03457162 19 0.00000001 -0.52408401 -0.00000002 -0.00000000 0.00000000 20 0.00000470 -0.13864006 -0.46284924 0.00000898 0.00000000 21 -0.25041589 -0.00000000 -0.00001034 -0.53445222 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.37187853 23 -0.00000467 -0.13864005 0.46284962 -0.00000894 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.02098614 25 0.00000001 -1.57876714 0.00000002 0.00000000 0.00000000 26 0.00000005 -0.09439077 -0.00000009 -0.00000001 0.00000000 27 -0.00000002 1.88490215 0.00000141 0.00000016 0.00000000 28 -0.00000002 0.63889451 0.00000219 0.00000025 0.00000000 29 0.00000000 -0.08659699 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.69226441 31 0.00000000 0.00000000 0.00000000 0.00000000 0.03906640 32 0.00000000 -1.00144030 -0.00000002 -0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.47542057 34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02682930 35 0.00000000 2.16235306 -0.00000062 -0.00000007 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 0.11375645 37 0.00000000 0.00000000 0.00000000 0.00000000 0.00641959 38 0.00000000 0.72871841 -0.00000045 -0.00000005 0.00000000 39 -0.00001277 -0.06516923 -0.82017971 0.00001587 0.00000000 40 0.68313106 0.00000000 -0.00001833 -0.94706189 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.61261596 42 0.00001278 -0.06516923 0.82017961 -0.00001588 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 0.03457162 44 0.00000001 -0.52408401 0.00000002 0.00000000 0.00000000 45 0.00000470 -0.13864006 0.46284924 -0.00000898 0.00000000 46 -0.25041589 -0.00000000 0.00001034 0.53445222 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.37187853 48 -0.00000467 -0.13864005 -0.46284962 0.00000894 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 -0.02098614 50 0.00000001 -1.57876714 -0.00000002 -0.00000000 0.00000000 41 42 43 44 45 1 0.00000000 0.00000000 0.00000000 -3.97044288 -4.78633394 2 0.00000000 0.00000000 0.00000000 -20.03786851 3.97036586 3 0.00000000 0.00000000 0.00000000 -10.60250320 2.00039254 4 0.00000000 0.00000000 0.00000000 -0.74581552 -0.16324215 5 -0.03906640 -0.60682795 -0.03439658 0.00000000 0.00000000 6 0.69226442 -0.03439658 0.60682795 0.00000000 0.00000000 7 0.00000000 0.00000000 0.00000000 0.27590328 -0.09898141 8 0.02682930 3.27270468 0.18550539 0.00000000 0.00000000 9 -0.47542057 0.18550539 -3.27270471 0.00000000 0.00000000 10 0.00000000 0.00000000 0.00000000 -9.98327355 0.67134875 11 -0.00641959 0.75204171 0.04262768 0.00000000 0.00000000 12 0.11375645 0.04262768 -0.75204171 0.00000000 0.00000000 13 0.00000000 0.00000000 0.00000000 -2.87562393 0.38561225 14 0.00000000 0.00000000 0.00000000 0.00681670 -1.77249636 15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 16 0.03457162 1.00464970 0.05694615 0.00000000 0.00000000 17 0.00000000 0.00000000 0.00000000 0.00681673 -1.77249636 18 -0.61261596 0.05694615 -1.00464969 0.00000000 0.00000000 19 0.00000000 0.00000000 0.00000000 -1.63910326 -1.26286430 20 0.00000000 0.00000000 0.00000000 0.26029330 -1.39872771 21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 22 -0.02098614 1.02368200 0.05802495 0.00000000 0.00000000 23 0.00000000 0.00000000 0.00000000 0.26029328 -1.39872771 24 0.37187854 0.05802495 -1.02368201 0.00000000 0.00000000 25 0.00000000 0.00000000 0.00000000 -1.76992116 -0.89341735 26 0.00000000 0.00000000 0.00000000 3.97044288 -4.78633394 27 0.00000000 0.00000000 0.00000000 20.03786851 3.97036586 28 0.00000000 0.00000000 0.00000000 10.60250320 2.00039254 29 0.00000000 0.00000000 0.00000000 0.74581552 -0.16324215 30 -0.03906640 0.60682795 0.03439658 0.00000000 0.00000000 31 0.69226442 0.03439658 -0.60682795 0.00000000 0.00000000 32 0.00000000 0.00000000 0.00000000 0.27590328 0.09898141 33 0.02682930 -3.27270468 -0.18550539 0.00000000 0.00000000 34 -0.47542057 -0.18550539 3.27270471 0.00000000 0.00000000 35 0.00000000 0.00000000 0.00000000 -9.98327355 -0.67134875 36 -0.00641959 -0.75204171 -0.04262768 0.00000000 0.00000000 37 0.11375645 -0.04262768 0.75204171 0.00000000 0.00000000 38 0.00000000 0.00000000 0.00000000 -2.87562393 -0.38561225 39 0.00000000 0.00000000 0.00000000 -0.00681670 -1.77249636 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 -0.03457162 1.00464970 0.05694615 0.00000000 0.00000000 42 0.00000000 0.00000000 0.00000000 -0.00681673 -1.77249636 43 0.61261596 0.05694615 -1.00464969 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 1.63910326 -1.26286430 45 0.00000000 0.00000000 0.00000000 -0.26029330 -1.39872771 46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 47 0.02098614 1.02368200 0.05802495 0.00000000 0.00000000 48 0.00000000 0.00000000 0.00000000 -0.26029328 -1.39872771 49 -0.37187854 0.05802495 -1.02368201 0.00000000 0.00000000 50 0.00000000 0.00000000 0.00000000 1.76992116 -0.89341735 46 47 48 49 50 1 0.00000000 0.00000000 2.59594638 -5.93488085 14.50116617 2 0.00000000 0.00000000 -19.07839082 0.23975426 9.68241630 3 0.00000000 0.00000000 -31.37147000 0.32378435 -4.39222356 4 0.00000000 0.00000000 0.35905303 -0.03806027 0.65325760 5 -1.11733934 -0.06300628 0.00000000 0.00000000 0.00000000 6 -0.06300628 1.11733933 0.00000000 0.00000000 0.00000000 7 0.00000000 0.00000000 -0.41127275 -0.19250216 3.00505882 8 0.10062856 0.00567440 0.00000000 0.00000000 0.00000000 9 0.00567440 -0.10062855 0.00000000 0.00000000 0.00000000 10 0.00000000 0.00000000 -7.30230010 1.11590523 6.06941489 11 0.47805312 0.02695721 0.00000000 0.00000000 0.00000000 12 0.02695721 -0.47805311 0.00000000 0.00000000 0.00000000 13 0.00000000 0.00000000 -6.02107736 0.02763124 -0.25428273 14 0.00000000 0.00000000 1.77689886 -0.49594238 0.84676672 15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 16 -1.30119423 -0.07337378 0.00000000 0.00000000 0.00000000 17 0.00000000 0.00000000 1.77689889 -0.49594238 0.84676672 18 -0.07337378 1.30119424 0.00000000 0.00000000 0.00000000 19 0.00000000 0.00000000 0.61411272 1.22570556 3.61435401 20 0.00000000 0.00000000 3.28478346 -0.20724922 1.02042238 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.31165374 0.01757402 0.00000000 0.00000000 0.00000000 23 0.00000000 0.00000000 3.28478344 -0.20724922 1.02042238 24 0.01757402 -0.31165374 0.00000000 0.00000000 0.00000000 25 0.00000000 0.00000000 1.35176154 0.10909228 1.86282094 26 0.00000000 0.00000000 -2.59594638 -5.93488085 -14.50116617 27 0.00000000 0.00000000 19.07839082 0.23975426 -9.68241630 28 0.00000000 0.00000000 31.37147000 0.32378435 4.39222356 29 0.00000000 0.00000000 -0.35905303 -0.03806027 -0.65325760 30 1.11733934 0.06300628 0.00000000 0.00000000 0.00000000 31 0.06300628 -1.11733933 0.00000000 0.00000000 0.00000000 32 0.00000000 0.00000000 -0.41127275 0.19250216 3.00505882 33 -0.10062856 -0.00567440 0.00000000 0.00000000 0.00000000 34 -0.00567440 0.10062855 0.00000000 0.00000000 0.00000000 35 0.00000000 0.00000000 -7.30230010 -1.11590523 6.06941489 36 -0.47805312 -0.02695721 0.00000000 0.00000000 0.00000000 37 -0.02695721 0.47805311 0.00000000 0.00000000 0.00000000 38 0.00000000 0.00000000 -6.02107736 -0.02763124 -0.25428273 39 0.00000000 0.00000000 -1.77689886 -0.49594238 -0.84676672 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 -1.30119423 -0.07337378 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77689889 -0.49594238 -0.84676672 43 -0.07337378 1.30119424 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.61411272 1.22570556 -3.61435401 45 0.00000000 0.00000000 -3.28478346 -0.20724922 -1.02042238 46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 47 0.31165374 0.01757402 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.28478344 -0.20724922 -1.02042238 49 0.01757402 -0.31165374 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35176154 0.10909228 -1.86282094 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.57084175 2 -0.07031619 3 -0.02835921 4 0.03295570 5 0.03394987 6 0.03394999 7 0.13505165 8 0.17039144 9 0.17039150 10 0.19656120 11 0.24428111 12 0.35449490 13 0.54752344 14 0.54752595 15 0.59122347 16 0.59122355 17 0.59267847 18 0.66270019 19 0.66270027 20 0.73736936 21 0.80155829 22 0.82918485 23 0.82918683 24 0.84210332 25 0.84210342 26 0.99614048 27 1.46259777 28 1.59071055 29 1.59071063 30 1.99068886 31 2.45826830 32 2.62130426 33 3.02549269 34 3.02549274 35 3.08235897 36 3.08236068 37 3.71238854 38 3.88879171 39 3.88879358 40 3.89733413 41 3.89733419 42 3.99402656 43 3.99402663 44 4.62984717 45 5.01249319 46 5.18332845 47 5.18332849 48 5.20893666 49 5.42628451 50 9.33539349 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.7380154021 au GIC Ensemble energy: -0.6098127460 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.3106710318 au Kinetic energy state 2: 0.6608094192 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8579476155 au Potential energy state 2: -1.7038209754 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4233072415 au Hartree energy state 2: 0.5706487524 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5789692648 au Exchange energy state 2: -0.2113609048 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0949459563 au Correlation energy state 2: -0.0613028480 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0000000000 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0000000000 au x ensemble derivative state 2: 0.0000000000 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: 0.0000000000 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0835988490 au Individual energy state 2: -0.0307408424 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0528580066 au x energy contribution : 0.3676083600 au c energy contribution : 0.0336431083 au xc energy contribution : 0.4012514684 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 28.6497256418 eV x energy contribution : 10.0031329887 eV c energy contribution : 0.9154756079 eV xc energy contribution : 10.9186085966 eV x ensemble derivative : 0.0000000000 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : 0.0000000000 eV ------------------------------------------------- Total CPU time for GOC-RKS = 43.719 seconds