****************************************** * 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 0.92500000 2 0.07500000 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 0.016123 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.943129 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.454 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 | 16.6640240981 | -0.7754654989 | -0.1045299869 | 0.051725 | 2.000018 | | 2 | -1.0765053896 | -0.5143249077 | -0.0889792729 | 0.026585 | 2.000000 | | 3 | -1.0778391454 | -0.5216957733 | -0.0897072500 | 0.015450 | 2.000000 | | 4 | -1.0782513701 | -0.5249766587 | -0.0901008743 | 0.002467 | 2.000000 | | 5 | -1.0782662922 | -0.5264762953 | -0.0902483078 | 0.000028 | 2.000000 | | 6 | -1.0782663003 | -0.5264736578 | -0.0902490870 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.3806017883 au Kinetic energy: 1.0826750701 au Potential energy: -3.4632768584 au ------------------------------------------------- Two-electron energy: 0.5880497737 au Coulomb energy: 1.2047725184 au Exchange energy: -0.5264736578 au Correlation energy: -0.0902490870 au ------------------------------------------------- Electronic energy: -1.7925520146 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0782663003 au ------------------------------------------------- KS HOMO energy: -11.383834 eV KS LUMO energy: -0.488779 eV KS HOMO-LUMO gap: 10.895055 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.82610736 -0.24627716 0.13866359 0.24812028 0.00000000 2 -0.28083474 -0.20704444 0.02326576 -0.72463925 0.00000000 3 -0.11961003 0.96769207 0.48459861 -5.48695583 0.00000000 4 -0.00361399 -3.31929046 -0.67878420 -4.97325996 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00112488 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01948239 7 -0.01142935 0.00738833 0.00549397 -0.01111499 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00037202 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00644317 10 -0.01312587 0.02925697 0.00390556 -0.32711644 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.02912430 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.50441873 13 -0.00103626 0.33577503 0.07005881 -1.99711847 0.00000000 14 -0.00004956 -0.00149069 -0.01061283 -0.00918985 0.00000000 15 0.00000001 0.00000000 -0.00000000 -0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00012175 17 -0.00004964 -0.00149072 -0.01061281 -0.00918981 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00210864 19 -0.00114936 -0.00055423 -0.01126706 -0.02309583 0.00000000 20 -0.00499546 -0.03830048 -0.08424148 -0.10478704 0.00000000 21 0.00000001 0.00000001 0.00000000 -0.00000001 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00016571 23 -0.00499555 -0.03830062 -0.08424154 -0.10478692 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00286993 25 -0.00471843 -0.03445938 -0.08468764 -0.26452317 0.00000000 26 -0.82610736 0.24627716 0.13866359 -0.24812028 0.00000000 27 -0.28083474 0.20704444 0.02326576 0.72463925 0.00000000 28 -0.11961003 -0.96769207 0.48459861 5.48695583 0.00000000 29 -0.00361399 3.31929046 -0.67878420 4.97325996 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00112488 31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01948239 32 0.01142935 0.00738833 -0.00549397 -0.01111499 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 0.00037202 34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00644317 35 0.01312587 0.02925697 -0.00390556 -0.32711644 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 0.02912430 37 0.00000000 0.00000000 0.00000000 0.00000000 -0.50441873 38 0.00103626 0.33577503 -0.07005881 -1.99711847 0.00000000 39 -0.00004956 0.00149069 -0.01061283 0.00918985 0.00000000 40 0.00000001 -0.00000000 -0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012175 42 -0.00004964 0.00149072 -0.01061281 0.00918981 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00210864 44 -0.00114936 0.00055423 -0.01126706 0.02309583 0.00000000 45 -0.00499546 0.03830048 -0.08424148 0.10478704 0.00000000 46 0.00000001 -0.00000001 0.00000000 0.00000001 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00016571 48 -0.00499555 0.03830062 -0.08424154 0.10478692 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00286993 50 -0.00471843 0.03445938 -0.08468764 0.26452317 0.00000000 6 7 8 9 10 1 0.00000000 0.52742843 0.00000000 0.00000000 0.61148017 2 0.00000000 0.22395430 0.00000000 0.00000000 1.00267815 3 0.00000000 -2.02500208 0.00000000 0.00000000 -1.70192731 4 0.00000000 0.66621851 0.00000000 0.00000000 0.22988338 5 0.01948238 0.00000000 0.00079721 -0.01364334 0.00000000 6 0.00112488 0.00000000 -0.01364334 -0.00079721 0.00000000 7 0.00000000 -0.00522420 0.00000000 0.00000000 0.00576417 8 0.00644319 0.00000000 -0.02000273 0.34232216 0.00000000 9 0.00037202 0.00000000 0.34232220 0.02000273 0.00000000 10 0.00000000 0.17701719 0.00000000 0.00000000 -0.07196487 11 0.50441875 0.00000000 -0.17398281 2.97750195 0.00000000 12 0.02912430 0.00000000 2.97750194 0.17398281 0.00000000 13 0.00000000 1.45172165 0.00000000 0.00000000 -2.00066083 14 0.00000000 0.03221390 0.00000000 0.00000000 0.04735529 15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 16 0.00210865 0.00000000 0.00000626 -0.00010710 0.00000000 17 0.00000000 0.03221394 0.00000000 0.00000000 0.04735534 18 0.00012175 0.00000000 -0.00010710 -0.00000626 0.00000000 19 0.00000000 0.03859044 0.00000000 0.00000000 0.06167618 20 0.00000000 0.23706103 0.00000000 0.00000000 0.55653567 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002 22 -0.00287009 0.00000000 -0.02083156 0.35650657 0.00000000 23 0.00000000 0.23706097 0.00000000 0.00000000 0.55653537 24 -0.00016571 0.00000000 0.35650658 0.02083156 0.00000000 25 0.00000000 0.59966821 0.00000000 0.00000000 0.23595485 26 0.00000000 0.52742843 0.00000000 0.00000000 0.61148017 27 0.00000000 0.22395430 0.00000000 0.00000000 1.00267815 28 0.00000000 -2.02500208 0.00000000 0.00000000 -1.70192730 29 0.00000000 0.66621851 0.00000000 0.00000000 0.22988338 30 0.01948238 0.00000000 -0.00079721 0.01364334 0.00000000 31 0.00112488 0.00000000 0.01364334 0.00079721 0.00000000 32 0.00000000 0.00522420 0.00000000 0.00000000 -0.00576417 33 0.00644319 0.00000000 0.02000273 -0.34232216 0.00000000 34 0.00037202 0.00000000 -0.34232220 -0.02000273 0.00000000 35 0.00000000 -0.17701719 0.00000000 0.00000000 0.07196487 36 0.50441875 0.00000000 0.17398281 -2.97750195 0.00000000 37 0.02912430 0.00000000 -2.97750194 -0.17398281 0.00000000 38 0.00000000 -1.45172165 0.00000000 0.00000000 2.00066083 39 0.00000000 0.03221390 0.00000000 0.00000000 0.04735529 40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 41 -0.00210865 0.00000000 0.00000626 -0.00010710 0.00000000 42 0.00000000 0.03221394 0.00000000 0.00000000 0.04735534 43 -0.00012175 0.00000000 -0.00010710 -0.00000626 0.00000000 44 0.00000000 0.03859044 0.00000000 0.00000000 0.06167618 45 0.00000000 0.23706103 0.00000000 0.00000000 0.55653567 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002 47 0.00287009 0.00000000 -0.02083156 0.35650657 0.00000000 48 0.00000000 0.23706097 0.00000000 0.00000000 0.55653537 49 0.00016571 0.00000000 0.35650658 0.02083156 0.00000000 50 0.00000000 0.59966821 0.00000000 0.00000000 0.23595485 11 12 13 14 15 1 -0.39827099 -0.89487186 0.00000027 -0.00000000 0.06166392 2 -3.09739978 -2.94528602 0.00000095 -0.00000001 -0.72222134 3 -71.88754870 76.02820607 -0.00000115 0.00000002 -2.03660507 4 -3.35398167 -0.91162799 0.00000003 -0.00000000 0.35975029 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.01022319 0.04068279 0.00000002 0.00000000 -0.06729857 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -1.48456311 0.54179158 -0.00000018 0.00000000 0.38497195 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -16.93822842 15.58044120 -0.00000215 0.00000002 1.79678746 14 0.02113492 -0.08332500 0.03041890 0.00317635 0.06453236 15 0.00000000 0.00000000 0.00366773 -0.03512462 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.02113488 -0.08332507 -0.03041876 -0.00317635 0.06453230 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 -0.05171028 -0.03672096 0.00000008 -0.00000000 0.07959617 20 0.68625039 -2.01863226 -0.46742525 -0.04880884 0.33740014 21 0.00000001 -0.00000002 -0.05635958 0.53973706 -0.00000003 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.68625023 -2.01863194 0.46742678 0.04880882 0.33740058 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 -0.21727920 -1.64632193 -0.00000056 0.00000000 1.91335998 26 0.39827099 0.89487186 0.00000027 -0.00000000 0.06166392 27 3.09739978 2.94528602 0.00000095 -0.00000001 -0.72222134 28 71.88754870 -76.02820607 -0.00000115 0.00000002 -2.03660507 29 3.35398167 0.91162799 0.00000003 -0.00000000 0.35975029 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 -0.01022319 0.04068279 -0.00000002 0.00000000 0.06729857 33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 -1.48456311 0.54179158 0.00000018 -0.00000000 -0.38497195 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38 -16.93822842 15.58044120 0.00000215 -0.00000002 -1.79678746 39 -0.02113492 0.08332500 0.03041890 0.00317635 0.06453236 40 -0.00000000 -0.00000000 0.00366773 -0.03512462 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 -0.02113488 0.08332507 -0.03041876 -0.00317635 0.06453230 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 0.05171028 0.03672096 0.00000008 -0.00000000 0.07959617 45 -0.68625039 2.01863226 -0.46742525 -0.04880884 0.33740014 46 -0.00000001 0.00000002 -0.05635958 0.53973706 -0.00000003 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 -0.68625023 2.01863194 0.46742678 0.04880882 0.33740058 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 50 0.21727920 1.64632193 -0.00000056 0.00000000 1.91335998 16 17 18 19 20 1 0.00000000 0.00000000 0.00000000 0.00000000 0.33575310 2 0.00000000 0.00000000 0.00000000 0.00000000 0.78900067 3 0.00000000 0.00000000 0.00000000 0.00000000 -2.65804665 4 0.00000000 0.00000000 0.00000000 0.00000000 0.22679627 5 -0.00183522 0.03232592 -0.00375678 -0.06222109 0.00000000 6 0.03232590 0.00183522 0.06222111 -0.00375678 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00127775 8 0.03627898 -0.63902478 0.05776605 0.95674189 0.00000000 9 -0.63902478 -0.03627898 -0.95674166 0.05776606 0.00000000 10 0.00000000 0.00000000 0.00000000 0.00000000 -0.14078606 11 -0.02283370 0.40219699 0.16813452 2.78470325 0.00000000 12 0.40219704 0.02283369 -2.78470316 0.16813452 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -1.55048564 14 0.00000000 0.00000000 0.00000000 0.00000000 0.13561761 15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 16 -0.00055396 0.00975765 0.00088895 0.01472316 0.00000000 17 0.00000000 0.00000000 0.00000000 0.00000000 0.13561763 18 0.00975762 0.00055397 -0.01472314 0.00088895 0.00000000 19 0.00000000 0.00000000 0.00000000 0.00000000 0.14946523 20 0.00000000 0.00000000 0.00000000 0.00000000 1.37947797 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000003 22 0.00952444 -0.16776525 0.08410255 1.39293620 0.00000000 23 0.00000000 0.00000000 0.00000000 0.00000000 1.37947748 24 -0.16776520 -0.00952444 -1.39293608 0.08410256 0.00000000 25 0.00000000 0.00000000 0.00000000 0.00000000 0.24477694 26 0.00000000 0.00000000 0.00000000 0.00000000 0.33575310 27 0.00000000 0.00000000 0.00000000 0.00000000 0.78900067 28 0.00000000 0.00000000 0.00000000 0.00000000 -2.65804665 29 0.00000000 0.00000000 0.00000000 0.00000000 0.22679627 30 -0.00183522 0.03232592 0.00375678 0.06222109 0.00000000 31 0.03232590 0.00183522 -0.06222111 0.00375678 0.00000000 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00127775 33 0.03627898 -0.63902478 -0.05776605 -0.95674189 0.00000000 34 -0.63902478 -0.03627898 0.95674166 -0.05776606 0.00000000 35 0.00000000 0.00000000 0.00000000 0.00000000 0.14078606 36 -0.02283370 0.40219699 -0.16813452 -2.78470325 0.00000000 37 0.40219704 0.02283369 2.78470316 -0.16813452 0.00000000 38 0.00000000 0.00000000 0.00000000 0.00000000 1.55048564 39 0.00000000 0.00000000 0.00000000 0.00000000 0.13561761 40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 41 0.00055396 -0.00975765 0.00088895 0.01472316 0.00000000 42 0.00000000 0.00000000 0.00000000 0.00000000 0.13561763 43 -0.00975762 -0.00055397 -0.01472314 0.00088895 0.00000000 44 0.00000000 0.00000000 0.00000000 0.00000000 0.14946523 45 0.00000000 0.00000000 0.00000000 0.00000000 1.37947797 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000003 47 -0.00952444 0.16776525 0.08410255 1.39293620 0.00000000 48 0.00000000 0.00000000 0.00000000 0.00000000 1.37947748 49 0.16776520 0.00952444 -1.39293608 0.08410256 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.24477694 21 22 23 24 25 1 0.23069515 -0.00000032 -0.00000003 0.00000000 0.00000000 2 -10.37216684 0.00002872 0.00000268 0.00000000 0.00000000 3 -39.62023737 0.00007026 0.00000638 0.00000000 0.00000000 4 -1.96098140 0.00000597 0.00000056 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00265433 -0.04384573 6 0.00000000 0.00000000 0.00000000 -0.04384570 -0.00265433 7 -0.05591248 0.00000013 0.00000001 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 -0.03635479 0.60052969 9 0.00000000 0.00000000 0.00000000 0.60052966 0.03635479 10 -4.18074577 0.00001086 0.00000101 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 0.01051458 -0.17368596 12 0.00000000 0.00000000 0.00000000 -0.17368588 -0.01051458 13 -9.84038549 0.00001952 0.00000179 0.00000000 0.00000000 14 0.01025632 0.04343388 -0.00083630 0.00000000 0.00000000 15 0.00000001 0.00096569 0.05015294 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 -0.00199315 0.03292407 17 0.01025612 -0.04343366 0.00083633 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 0.03292406 0.00199315 19 -0.19430211 0.00000061 0.00000006 0.00000000 0.00000000 20 0.45865961 -1.34654856 0.02592783 0.00000000 0.00000000 21 -0.00000052 -0.02993878 -1.55486131 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.07034938 -1.16207206 23 0.45866757 1.34655028 -0.02592765 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 -1.16207207 -0.07034938 25 -2.35984012 0.00000785 0.00000074 0.00000000 0.00000000 26 -0.23069515 0.00000032 0.00000003 0.00000000 0.00000000 27 10.37216684 -0.00002872 -0.00000268 0.00000000 0.00000000 28 39.62023737 -0.00007026 -0.00000638 0.00000000 0.00000000 29 1.96098140 -0.00000597 -0.00000056 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00265433 -0.04384573 31 0.00000000 0.00000000 0.00000000 -0.04384570 -0.00265433 32 -0.05591248 0.00000013 0.00000001 0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 -0.03635479 0.60052969 34 0.00000000 0.00000000 0.00000000 0.60052966 0.03635479 35 -4.18074577 0.00001086 0.00000101 0.00000000 0.00000000 36 0.00000000 0.00000000 0.00000000 0.01051458 -0.17368596 37 0.00000000 0.00000000 0.00000000 -0.17368588 -0.01051458 38 -9.84038549 0.00001952 0.00000179 0.00000000 0.00000000 39 -0.01025632 -0.04343388 0.00083630 0.00000000 0.00000000 40 -0.00000001 -0.00096569 -0.05015294 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00199315 -0.03292407 42 -0.01025612 0.04343366 -0.00083633 0.00000000 0.00000000 43 0.00000000 0.00000000 0.00000000 -0.03292406 -0.00199315 44 0.19430211 -0.00000061 -0.00000006 0.00000000 0.00000000 45 -0.45865961 1.34654856 -0.02592783 0.00000000 0.00000000 46 0.00000052 0.02993878 1.55486131 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 -0.07034938 1.16207206 48 -0.45866757 -1.34655028 0.02592765 0.00000000 0.00000000 49 0.00000000 0.00000000 0.00000000 1.16207207 0.07034938 50 2.35984012 -0.00000785 -0.00000074 0.00000000 0.00000000 26 27 28 29 30 1 -0.26018904 0.44441183 0.00000000 0.00000000 1.23958865 2 5.34665878 -2.18173399 0.00000000 0.00000000 29.27464963 3 71.00595668 -1.18680655 0.00000000 0.00000000 37.83718144 4 -0.30187012 0.18073045 0.00000000 0.00000000 1.03704066 5 0.00000000 0.00000000 -0.00440931 0.07704703 0.00000000 6 0.00000000 0.00000000 0.07704697 0.00440931 0.00000000 7 0.07325312 -0.08609741 0.00000000 0.00000000 0.09564336 8 0.00000000 0.00000000 0.21242321 -3.71182352 0.00000000 9 0.00000000 0.00000000 -3.71182351 -0.21242321 0.00000000 10 3.34512072 2.21212902 0.00000000 0.00000000 13.54282273 11 0.00000000 0.00000000 0.11142088 -1.94693715 0.00000000 12 0.00000000 0.00000000 -1.94693727 -0.11142088 0.00000000 13 14.42002914 1.46210607 0.00000000 0.00000000 8.72159206 14 -0.19659715 0.05211758 0.00000000 0.00000000 -0.06276485 15 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001 16 0.00000000 0.00000000 0.00490626 -0.08573058 0.00000000 17 -0.19659713 0.05211761 0.00000000 0.00000000 -0.06276471 18 0.00000000 0.00000000 -0.08573063 -0.00490626 0.00000000 19 0.00218711 0.12533760 0.00000000 0.00000000 0.39081988 20 -3.90158797 0.16826719 0.00000000 0.00000000 -1.94588983 21 -0.00000009 0.00000000 0.00000000 0.00000000 0.00000001 22 0.00000000 0.00000000 0.10499238 -1.83460728 0.00000000 23 -3.90158668 0.16826715 0.00000000 0.00000000 -1.94588996 24 0.00000000 0.00000000 -1.83460734 -0.10499237 0.00000000 25 -1.14479243 2.42982077 0.00000000 0.00000000 1.95991324 26 0.26018904 0.44441183 0.00000000 0.00000000 -1.23958865 27 -5.34665878 -2.18173399 0.00000000 0.00000000 -29.27464963 28 -71.00595668 -1.18680655 0.00000000 0.00000000 -37.83718144 29 0.30187012 0.18073045 0.00000000 0.00000000 -1.03704066 30 0.00000000 0.00000000 0.00440931 -0.07704703 0.00000000 31 0.00000000 0.00000000 -0.07704697 -0.00440931 0.00000000 32 0.07325312 0.08609741 0.00000000 0.00000000 0.09564336 33 0.00000000 0.00000000 -0.21242321 3.71182352 0.00000000 34 0.00000000 0.00000000 3.71182351 0.21242321 0.00000000 35 3.34512072 -2.21212902 0.00000000 0.00000000 13.54282273 36 0.00000000 0.00000000 -0.11142088 1.94693715 0.00000000 37 0.00000000 0.00000000 1.94693727 0.11142088 0.00000000 38 14.42002914 -1.46210607 0.00000000 0.00000000 8.72159206 39 0.19659715 0.05211758 0.00000000 0.00000000 0.06276485 40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000001 41 0.00000000 0.00000000 0.00490626 -0.08573058 0.00000000 42 0.19659713 0.05211761 0.00000000 0.00000000 0.06276471 43 0.00000000 0.00000000 -0.08573063 -0.00490626 0.00000000 44 -0.00218711 0.12533760 0.00000000 0.00000000 -0.39081988 45 3.90158797 0.16826719 0.00000000 0.00000000 1.94588983 46 0.00000009 0.00000000 0.00000000 0.00000000 -0.00000001 47 0.00000000 0.00000000 0.10499238 -1.83460728 0.00000000 48 3.90158668 0.16826715 0.00000000 0.00000000 1.94588996 49 0.00000000 0.00000000 -1.83460734 -0.10499237 0.00000000 50 1.14479243 2.42982077 0.00000000 0.00000000 -1.95991324 31 32 33 34 35 1 -6.68069628 5.57271853 0.00000000 0.00000000 -0.00000219 2 2.25153984 -20.46491320 0.00000000 0.00000000 0.00000099 3 2.48861781 -46.48114760 0.00000000 0.00000000 0.00000081 4 -0.20470809 0.44962292 0.00000000 0.00000000 -0.00000007 5 0.00000000 0.00000000 -0.03569461 -0.63214553 0.00000000 6 0.00000000 0.00000000 0.63214556 -0.03569461 0.00000000 7 0.02069370 -0.56741702 0.00000000 0.00000000 0.00000003 8 0.00000000 0.00000000 0.02598710 0.46022708 0.00000000 9 0.00000000 0.00000000 -0.46022714 0.02598709 0.00000000 10 0.40541379 -8.85873283 0.00000000 0.00000000 0.00000016 11 0.00000000 0.00000000 -0.00905557 -0.16037266 0.00000000 12 0.00000000 0.00000000 0.16037268 -0.00905557 0.00000000 13 0.72870887 -9.07722037 0.00000000 0.00000000 0.00000019 14 -0.56678682 0.68914752 0.00000000 0.00000000 0.59136152 15 -0.00000002 0.00000000 0.00000000 0.00000000 0.00291068 16 0.00000000 0.00000000 -0.01867870 -0.33079672 0.00000000 17 -0.56678650 0.68914748 0.00000000 0.00000000 -0.59136213 18 0.00000000 0.00000000 0.33079669 -0.01867870 0.00000000 19 -0.91320363 -0.23789011 0.00000000 0.00000000 -0.00000033 20 -1.57116650 4.11854349 0.00000000 0.00000000 -0.21282214 21 0.00000001 0.00000000 0.00000000 0.00000000 -0.00104751 22 0.00000000 0.00000000 0.00903117 0.15994059 0.00000000 23 -1.57116662 4.11854348 0.00000000 0.00000000 0.21282108 24 0.00000000 0.00000000 -0.15994057 0.00903117 0.00000000 25 -0.81893755 1.40616258 0.00000000 0.00000000 -0.00000030 26 -6.68069628 -5.57271853 0.00000000 0.00000000 -0.00000219 27 2.25153984 20.46491320 0.00000000 0.00000000 0.00000099 28 2.48861781 46.48114760 0.00000000 0.00000000 0.00000081 29 -0.20470809 -0.44962292 0.00000000 0.00000000 -0.00000007 30 0.00000000 0.00000000 -0.03569461 -0.63214553 0.00000000 31 0.00000000 0.00000000 0.63214556 -0.03569461 0.00000000 32 -0.02069370 -0.56741702 0.00000000 0.00000000 -0.00000003 33 0.00000000 0.00000000 0.02598710 0.46022708 0.00000000 34 0.00000000 0.00000000 -0.46022714 0.02598709 0.00000000 35 -0.40541379 -8.85873283 0.00000000 0.00000000 -0.00000016 36 0.00000000 0.00000000 -0.00905557 -0.16037266 0.00000000 37 0.00000000 0.00000000 0.16037268 -0.00905557 0.00000000 38 -0.72870887 -9.07722037 0.00000000 0.00000000 -0.00000019 39 -0.56678682 -0.68914752 0.00000000 0.00000000 0.59136152 40 -0.00000002 -0.00000000 0.00000000 0.00000000 0.00291068 41 0.00000000 0.00000000 0.01867870 0.33079672 0.00000000 42 -0.56678650 -0.68914748 0.00000000 0.00000000 -0.59136213 43 0.00000000 0.00000000 -0.33079669 0.01867870 0.00000000 44 -0.91320363 0.23789011 0.00000000 0.00000000 -0.00000033 45 -1.57116650 -4.11854349 0.00000000 0.00000000 -0.21282214 46 0.00000001 -0.00000000 0.00000000 0.00000000 -0.00104751 47 0.00000000 0.00000000 -0.00903117 -0.15994059 0.00000000 48 -1.57116662 -4.11854348 0.00000000 0.00000000 0.21282108 49 0.00000000 0.00000000 0.15994057 -0.00903117 0.00000000 50 -0.81893755 -1.40616258 0.00000000 0.00000000 -0.00000030 36 37 38 39 40 1 0.00000024 0.13206950 -0.00000042 0.00000004 0.00000000 2 -0.00000011 1.80730697 -0.00000980 0.00000107 0.00000000 3 -0.00000009 0.58415249 -0.00001103 0.00000122 0.00000000 4 0.00000001 -0.08092643 -0.00000014 0.00000002 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.03954201 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.69073169 7 -0.00000000 1.00380671 0.00000001 -0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02698200 9 0.00000000 0.00000000 0.00000000 0.00000000 0.47132977 10 -0.00000002 -2.15510159 -0.00000444 0.00000048 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00641633 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.11208238 13 -0.00000002 -0.72022478 -0.00000238 0.00000026 0.00000000 14 0.00252076 -0.04400785 -0.82001197 -0.00274800 0.00000000 15 -0.68284582 -0.00000000 -0.00317308 0.94686860 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03510049 17 -0.00252069 -0.04400780 0.82001255 0.00274794 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.61314591 19 0.00000004 -0.52789469 -0.00000028 0.00000003 0.00000000 20 -0.00090711 -0.11010602 0.45761164 0.00153342 0.00000000 21 0.24574524 0.00000000 0.00177075 -0.52840352 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.02104710 23 0.00090723 -0.11010603 -0.45760994 -0.00153361 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.36765703 25 0.00000003 -1.53578159 -0.00000023 0.00000002 0.00000000 26 0.00000024 0.13206950 0.00000042 -0.00000004 0.00000000 27 -0.00000011 1.80730697 0.00000980 -0.00000107 0.00000000 28 -0.00000009 0.58415249 0.00001103 -0.00000122 0.00000000 29 0.00000001 -0.08092643 0.00000014 -0.00000002 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.03954201 31 0.00000000 0.00000000 0.00000000 0.00000000 -0.69073169 32 0.00000000 -1.00380671 0.00000001 -0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02698200 34 0.00000000 0.00000000 0.00000000 0.00000000 0.47132977 35 0.00000002 2.15510159 -0.00000444 0.00000048 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00641633 37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11208238 38 0.00000002 0.72022478 -0.00000238 0.00000026 0.00000000 39 0.00252076 -0.04400785 0.82001197 0.00274800 0.00000000 40 -0.68284582 -0.00000000 0.00317308 -0.94686860 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.03510049 42 -0.00252069 -0.04400780 -0.82001255 -0.00274794 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -0.61314591 44 0.00000004 -0.52789469 0.00000028 -0.00000003 0.00000000 45 -0.00090711 -0.11010602 -0.45761164 -0.00153342 0.00000000 46 0.24574524 0.00000000 -0.00177075 0.52840352 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.02104710 48 0.00090723 -0.11010603 0.45760994 0.00153361 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 0.36765703 50 0.00000003 -1.53578159 0.00000023 -0.00000002 0.00000000 41 42 43 44 45 1 0.00000000 0.00000000 0.00000000 -4.01788079 -4.87256304 2 0.00000000 0.00000000 0.00000000 -19.99570101 3.94366613 3 0.00000000 0.00000000 0.00000000 -10.52822256 1.97305549 4 0.00000000 0.00000000 0.00000000 -0.73581313 -0.16134024 5 0.69073171 0.03338470 -0.58490520 0.00000000 0.00000000 6 0.03954201 -0.58490526 -0.03338470 0.00000000 0.00000000 7 0.00000000 0.00000000 0.00000000 0.25217775 -0.10297759 8 -0.47132978 -0.18484819 3.23856913 0.00000000 0.00000000 9 -0.02698200 3.23856920 0.18484818 0.00000000 0.00000000 10 0.00000000 0.00000000 0.00000000 -9.96424911 0.69566302 11 0.11208239 -0.04166742 0.73001973 0.00000000 0.00000000 12 0.00641633 0.73001976 0.04166742 0.00000000 0.00000000 13 0.00000000 0.00000000 0.00000000 -2.85172082 0.37293139 14 0.00000000 0.00000000 0.00000000 0.01199054 -1.77939608 15 0.00000000 0.00000000 0.00000000 0.00000002 -0.00000001 16 -0.61314589 -0.05870429 1.02850845 0.00000000 0.00000000 17 0.00000000 0.00000000 0.00000000 0.01199018 -1.77939599 18 -0.03510049 1.02850839 0.05870430 0.00000000 0.00000000 19 0.00000000 0.00000000 0.00000000 -1.65777231 -1.20580140 20 0.00000000 0.00000000 0.00000000 0.26614129 -1.38050273 21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000 22 0.36765700 -0.05730488 1.00399044 0.00000000 0.00000000 23 0.00000000 0.00000000 0.00000000 0.26614151 -1.38050276 24 0.02104709 1.00399048 0.05730488 0.00000000 0.00000000 25 0.00000000 0.00000000 0.00000000 -1.75332224 -0.88111592 26 0.00000000 0.00000000 0.00000000 4.01788079 -4.87256304 27 0.00000000 0.00000000 0.00000000 19.99570101 3.94366613 28 0.00000000 0.00000000 0.00000000 10.52822256 1.97305549 29 0.00000000 0.00000000 0.00000000 0.73581313 -0.16134024 30 0.69073171 -0.03338470 0.58490520 0.00000000 0.00000000 31 0.03954201 0.58490526 0.03338470 0.00000000 0.00000000 32 0.00000000 0.00000000 0.00000000 0.25217775 0.10297759 33 -0.47132978 0.18484819 -3.23856913 0.00000000 0.00000000 34 -0.02698200 -3.23856920 -0.18484818 0.00000000 0.00000000 35 0.00000000 0.00000000 0.00000000 -9.96424911 -0.69566302 36 0.11208239 0.04166742 -0.73001973 0.00000000 0.00000000 37 0.00641633 -0.73001976 -0.04166742 0.00000000 0.00000000 38 0.00000000 0.00000000 0.00000000 -2.85172082 -0.37293139 39 0.00000000 0.00000000 0.00000000 -0.01199054 -1.77939608 40 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00000001 41 0.61314589 -0.05870429 1.02850845 0.00000000 0.00000000 42 0.00000000 0.00000000 0.00000000 -0.01199018 -1.77939599 43 0.03510049 1.02850839 0.05870430 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 1.65777231 -1.20580140 45 0.00000000 0.00000000 0.00000000 -0.26614129 -1.38050273 46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000 47 -0.36765700 -0.05730488 1.00399044 0.00000000 0.00000000 48 0.00000000 0.00000000 0.00000000 -0.26614151 -1.38050276 49 -0.02104709 1.00399048 0.05730488 0.00000000 0.00000000 50 0.00000000 0.00000000 0.00000000 1.75332224 -0.88111592 46 47 48 49 50 1 0.00000000 0.00000000 2.63599782 -5.77640289 14.46405269 2 0.00000000 0.00000000 -18.60895924 0.12882982 9.69531757 3 0.00000000 0.00000000 -30.71739887 0.26340623 -4.21918774 4 0.00000000 0.00000000 0.36018790 -0.03320124 0.64537808 5 0.06343492 1.12826037 0.00000000 0.00000000 0.00000000 6 -1.12826035 0.06343492 0.00000000 0.00000000 0.00000000 7 0.00000000 0.00000000 -0.37989295 -0.17173395 3.00919950 8 -0.00774897 -0.13782409 0.00000000 0.00000000 0.00000000 9 0.13782409 -0.00774897 0.00000000 0.00000000 0.00000000 10 0.00000000 0.00000000 -7.07966552 1.06575766 6.06036056 11 -0.02693923 -0.47914397 0.00000000 0.00000000 0.00000000 12 0.47914401 -0.02693923 0.00000000 0.00000000 0.00000000 13 0.00000000 0.00000000 -5.88537566 0.00976072 -0.22619067 14 0.00000000 0.00000000 1.77289064 -0.43608385 0.83370347 15 0.00000000 0.00000000 0.00000002 -0.00000000 0.00000000 16 0.07210119 1.28239955 0.00000000 0.00000000 0.00000000 17 0.00000000 0.00000000 1.77289041 -0.43608382 0.83370346 18 -1.28239960 0.07210119 0.00000000 0.00000000 0.00000000 19 0.00000000 0.00000000 0.65430447 1.25830136 3.59815596 20 0.00000000 0.00000000 3.23371348 -0.16283359 0.99795671 21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000 22 -0.01794346 -0.31914425 0.00000000 0.00000000 0.00000000 23 0.00000000 0.00000000 3.23371358 -0.16283360 0.99795671 24 0.31914427 -0.01794346 0.00000000 0.00000000 0.00000000 25 0.00000000 0.00000000 1.35415858 0.12252544 1.84235849 26 0.00000000 0.00000000 -2.63599782 -5.77640289 -14.46405269 27 0.00000000 0.00000000 18.60895924 0.12882982 -9.69531757 28 0.00000000 0.00000000 30.71739887 0.26340623 4.21918774 29 0.00000000 0.00000000 -0.36018790 -0.03320124 -0.64537808 30 -0.06343492 -1.12826037 0.00000000 0.00000000 0.00000000 31 1.12826035 -0.06343492 0.00000000 0.00000000 0.00000000 32 0.00000000 0.00000000 -0.37989295 0.17173395 3.00919950 33 0.00774897 0.13782409 0.00000000 0.00000000 0.00000000 34 -0.13782409 0.00774897 0.00000000 0.00000000 0.00000000 35 0.00000000 0.00000000 -7.07966552 -1.06575766 6.06036056 36 0.02693923 0.47914397 0.00000000 0.00000000 0.00000000 37 -0.47914401 0.02693923 0.00000000 0.00000000 0.00000000 38 0.00000000 0.00000000 -5.88537566 -0.00976072 -0.22619067 39 0.00000000 0.00000000 -1.77289064 -0.43608385 -0.83370347 40 0.00000000 0.00000000 -0.00000002 -0.00000000 -0.00000000 41 0.07210119 1.28239955 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77289041 -0.43608382 -0.83370346 43 -1.28239960 0.07210119 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.65430447 1.25830136 -3.59815596 45 0.00000000 0.00000000 -3.23371348 -0.16283359 -0.99795671 46 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000 47 -0.01794346 -0.31914425 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.23371358 -0.16283360 -0.99795671 49 0.31914427 -0.01794346 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35415858 0.12252544 -1.84235849 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.41834818 2 -0.01796230 3 -0.00321199 4 0.06833772 5 0.08469676 6 0.08469701 7 0.17554162 8 0.20950016 9 0.20950029 10 0.23005709 11 0.28942153 12 0.40143010 13 0.60526966 14 0.60526967 15 0.65541012 16 0.68626491 17 0.68626530 18 0.72073091 19 0.72073100 20 0.79938877 21 0.86900615 22 0.88616214 23 0.88616223 24 0.89708520 25 0.89708530 26 1.06076304 27 1.55384351 28 1.67859605 29 1.67859635 30 2.07014541 31 2.56470010 32 2.72860366 33 3.19035752 34 3.19035797 35 3.21770583 36 3.21770702 37 3.85327128 38 4.01445823 39 4.01446034 40 4.02392364 41 4.02392393 42 4.11020892 43 4.11020919 44 4.75082668 45 5.13254221 46 5.33203420 47 5.33203480 48 5.34108131 49 5.57453478 50 9.48024664 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0782663003 au GIC Ensemble energy: -1.0310500009 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1452455319 au Kinetic energy state 2: 0.3109727081 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6535578612 au Potential energy state 2: -1.1164778245 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3227639120 au Hartree energy state 2: 0.3790959913 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5685466389 au Exchange energy state 2: -0.0075735571 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0946856991 au Correlation energy state 2: -0.0355308706 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: -1.1344950410 au Individual energy state 2: 0.2447721616 au ------------------------------------------------- Excitation energy 1 -> 2: 1.3792672026 au x energy contribution : 0.5609730818 au c energy contribution : 0.0591548286 au xc energy contribution : 0.6201279104 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 37.5317722753 eV x energy contribution : 15.2648550755 eV c energy contribution : 1.6096848751 eV xc energy contribution : 16.8745399506 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 = 43.481 seconds