****************************************** * 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 0.95000000 2 0.05000000 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 0.013747 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.891276 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.369 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 | 16.8390184836 | -0.7998420312 | -0.1051016128 | 0.053053 | 2.000019 | | 2 | -1.1052352933 | -0.5379397131 | -0.0906236212 | 0.029459 | 2.000000 | | 3 | -1.1062468763 | -0.5432401256 | -0.0911450763 | 0.017888 | 2.000000 | | 4 | -1.1066153545 | -0.5458035791 | -0.0914601537 | 0.001869 | 2.000000 | | 5 | -1.1066230421 | -0.5469367903 | -0.0915639553 | 0.000022 | 2.000000 | | 6 | -1.1066230465 | -0.5469439640 | -0.0915652029 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.4203389262 au Kinetic energy: 1.0955338832 au Potential energy: -3.5158728093 au ------------------------------------------------- Two-electron energy: 0.5994301654 au Coulomb energy: 1.2379393323 au Exchange energy: -0.5469439640 au Correlation energy: -0.0915652029 au ------------------------------------------------- Electronic energy: -1.8209087608 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.1066230465 au ------------------------------------------------- KS HOMO energy: -11.135377 eV KS LUMO energy: -0.345069 eV KS HOMO-LUMO gap: 10.790307 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.82257465 0.24282237 0.13692928 -0.24568228 0.00000000 2 -0.27989915 0.22085926 0.02624193 0.74804320 0.00000000 3 -0.12150543 -0.69666484 0.49659121 5.64464767 0.00000000 4 -0.00393109 3.38646486 -0.68352781 4.94746474 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112648 6 0.00000000 0.00000000 0.00000000 0.00000000 0.01950425 7 -0.01122327 -0.00719576 0.00557660 0.01116848 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00026845 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00464807 10 -0.01230595 -0.02232312 0.00159044 0.33650639 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02918905 12 0.00000000 0.00000000 0.00000000 0.00000000 0.50539085 13 -0.00151917 -0.26365479 0.05187287 2.03902413 0.00000000 14 -0.00001663 0.00157302 -0.01080029 0.00928769 0.00000000 15 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00011570 17 -0.00001667 0.00157303 -0.01080028 0.00928767 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00200319 19 -0.00103046 0.00103295 -0.01150235 0.02349684 0.00000000 20 -0.00512050 0.03862227 -0.08431349 0.10351547 0.00000000 21 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00012733 23 -0.00512054 0.03862231 -0.08431353 0.10351544 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00220461 25 -0.00460383 0.03885814 -0.09027125 0.26801898 0.00000000 26 -0.82257465 -0.24282237 0.13692928 0.24568228 0.00000000 27 -0.27989915 -0.22085926 0.02624193 -0.74804320 0.00000000 28 -0.12150543 0.69666484 0.49659121 -5.64464767 0.00000000 29 -0.00393109 -3.38646486 -0.68352781 -4.94746474 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112648 31 0.00000000 0.00000000 0.00000000 0.00000000 0.01950425 32 0.01122327 -0.00719576 -0.00557660 0.01116848 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00026845 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00464807 35 0.01230595 -0.02232312 -0.00159044 0.33650639 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02918905 37 0.00000000 0.00000000 0.00000000 0.00000000 0.50539085 38 0.00151917 -0.26365479 -0.05187287 2.03902413 0.00000000 39 -0.00001663 -0.00157302 -0.01080029 -0.00928769 0.00000000 40 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00011570 42 -0.00001667 -0.00157303 -0.01080028 -0.00928767 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00200319 44 -0.00103046 -0.00103295 -0.01150235 -0.02349684 0.00000000 45 -0.00512050 -0.03862227 -0.08431349 -0.10351547 0.00000000 46 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012733 48 -0.00512054 -0.03862231 -0.08431353 -0.10351544 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00220461 50 -0.00460383 -0.03885814 -0.09027125 -0.26801898 0.00000000 6 7 8 9 10 1 0.00000000 0.53525949 0.00000000 0.00000000 0.60641650 2 0.00000000 0.23471736 0.00000000 0.00000000 1.00148179 3 0.00000000 -2.04096435 0.00000000 0.00000000 -1.69001544 4 0.00000000 0.66360862 0.00000000 0.00000000 0.22594424 5 -0.01950424 0.00000000 -0.00079861 0.01366616 0.00000000 6 -0.00112648 0.00000000 0.01366616 0.00079861 0.00000000 7 0.00000000 -0.00534599 0.00000000 0.00000000 0.00567526 8 -0.00464811 0.00000000 0.01997328 -0.34179099 0.00000000 9 -0.00026845 0.00000000 -0.34179106 -0.01997328 0.00000000 10 0.00000000 0.17675986 0.00000000 0.00000000 -0.07338075 11 -0.50539084 0.00000000 0.17394604 -2.97663616 0.00000000 12 -0.02918905 0.00000000 -2.97663627 -0.17394603 0.00000000 13 0.00000000 1.43347404 0.00000000 0.00000000 -2.01402982 14 0.00000000 0.03266654 0.00000000 0.00000000 0.04726428 15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 16 -0.00200319 0.00000000 -0.00000487 0.00008329 0.00000000 17 0.00000000 0.03266656 0.00000000 0.00000000 0.04726431 18 -0.00011570 0.00000000 0.00008328 0.00000487 0.00000000 19 0.00000000 0.03918671 0.00000000 0.00000000 0.06148081 20 0.00000000 0.24285387 0.00000000 0.00000000 0.55672968 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001 22 0.00220472 0.00000000 0.02080348 -0.35599761 0.00000000 23 0.00000000 0.24285384 0.00000000 0.00000000 0.55672950 24 0.00012733 0.00000000 -0.35599767 -0.02080347 0.00000000 25 0.00000000 0.60326623 0.00000000 0.00000000 0.23365782 26 0.00000000 0.53525949 0.00000000 0.00000000 0.60641650 27 0.00000000 0.23471736 0.00000000 0.00000000 1.00148179 28 0.00000000 -2.04096436 0.00000000 0.00000000 -1.69001544 29 0.00000000 0.66360862 0.00000000 0.00000000 0.22594424 30 -0.01950424 0.00000000 0.00079861 -0.01366616 0.00000000 31 -0.00112648 0.00000000 -0.01366616 -0.00079861 0.00000000 32 0.00000000 0.00534599 0.00000000 0.00000000 -0.00567526 33 -0.00464811 0.00000000 -0.01997328 0.34179099 0.00000000 34 -0.00026845 0.00000000 0.34179106 0.01997328 0.00000000 35 0.00000000 -0.17675986 0.00000000 0.00000000 0.07338075 36 -0.50539084 0.00000000 -0.17394604 2.97663616 0.00000000 37 -0.02918905 0.00000000 2.97663627 0.17394603 0.00000000 38 0.00000000 -1.43347404 0.00000000 0.00000000 2.01402982 39 0.00000000 0.03266654 0.00000000 0.00000000 0.04726428 40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 41 0.00200319 0.00000000 -0.00000487 0.00008329 0.00000000 42 0.00000000 0.03266656 0.00000000 0.00000000 0.04726431 43 0.00011570 0.00000000 0.00008328 0.00000487 0.00000000 44 0.00000000 0.03918671 0.00000000 0.00000000 0.06148081 45 0.00000000 0.24285387 0.00000000 0.00000000 0.55672968 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001 47 -0.00220472 0.00000000 0.02080348 -0.35599761 0.00000000 48 0.00000000 0.24285384 0.00000000 0.00000000 0.55672950 49 -0.00012733 0.00000000 -0.35599767 -0.02080347 0.00000000 50 0.00000000 0.60326623 0.00000000 0.00000000 0.23365782 11 12 13 14 15 1 0.39319285 0.89532888 0.00000014 -0.00000003 0.05997914 2 3.08988352 2.97586284 0.00000057 -0.00000010 -0.72743799 3 72.23063623 -75.66436195 -0.00000017 0.00000004 -2.02882145 4 3.32580256 0.92307517 -0.00000005 0.00000001 0.35817003 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.01051606 -0.04047872 0.00000002 -0.00000000 -0.06708589 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 1.48920015 -0.52934110 -0.00000013 0.00000002 0.38623925 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 17.00726612 -15.49442840 -0.00000137 0.00000025 1.80192472 14 -0.02158181 0.08312298 0.03078744 -0.00213114 0.06430312 15 -0.00000000 -0.00000000 -0.00246082 -0.03555022 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 -0.02158179 0.08312301 -0.03078739 0.00213113 0.06430308 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.05182806 0.03733740 0.00000003 -0.00000001 0.07942928 20 -0.69487656 2.01599215 -0.46894458 0.03246082 0.33457499 21 -0.00000000 0.00000001 0.03748259 0.54149088 -0.00000002 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 -0.69487649 2.01599195 0.46894516 -0.03246093 0.33457538 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.21115352 1.65113462 -0.00000059 0.00000011 1.91359521 26 -0.39319285 -0.89532888 0.00000014 -0.00000003 0.05997914 27 -3.08988352 -2.97586284 0.00000057 -0.00000010 -0.72743799 28 -72.23063623 75.66436195 -0.00000017 0.00000004 -2.02882145 29 -3.32580256 -0.92307517 -0.00000005 0.00000001 0.35817003 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 0.01051606 -0.04047872 -0.00000002 0.00000000 0.06708589 33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 1.48920015 -0.52934110 0.00000013 -0.00000002 -0.38623925 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38 17.00726612 -15.49442840 0.00000137 -0.00000025 -1.80192472 39 0.02158181 -0.08312298 0.03078744 -0.00213114 0.06430312 40 0.00000000 0.00000000 -0.00246082 -0.03555022 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 0.02158179 -0.08312301 -0.03078739 0.00213113 0.06430308 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 -0.05182806 -0.03733740 0.00000003 -0.00000001 0.07942928 45 0.69487656 -2.01599215 -0.46894458 0.03246082 0.33457499 46 0.00000000 -0.00000001 0.03748259 0.54149088 -0.00000002 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 0.69487649 -2.01599195 0.46894516 -0.03246093 0.33457538 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 50 -0.21115352 -1.65113462 -0.00000059 0.00000011 1.91359521 16 17 18 19 20 1 0.00000000 0.00000000 0.00000000 0.00000000 0.34069687 2 0.00000000 0.00000000 0.00000000 0.00000000 0.78317243 3 0.00000000 0.00000000 0.00000000 0.00000000 -2.66034630 4 0.00000000 0.00000000 0.00000000 0.00000000 0.22721273 5 0.00186604 0.03287666 -0.00420404 -0.06207304 0.00000000 6 -0.03287665 0.00186604 0.06207305 -0.00420404 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00130327 8 -0.03634226 -0.64029289 0.06489993 0.95825476 0.00000000 9 0.64029289 -0.03634226 -0.95825466 0.06489994 0.00000000 10 0.00000000 0.00000000 0.00000000 0.00000000 -0.13996106 11 0.02278924 0.40151021 0.18863428 2.78520602 0.00000000 12 -0.40151023 0.02278924 -2.78520587 0.18863429 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -1.54607511 14 0.00000000 0.00000000 0.00000000 0.00000000 0.13612909 15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 16 0.00056607 0.00997335 0.00099602 0.01470629 0.00000000 17 0.00000000 0.00000000 0.00000000 0.00000000 0.13612910 18 -0.00997333 0.00056608 -0.01470628 0.00099602 0.00000000 19 0.00000000 0.00000000 0.00000000 0.00000000 0.15029556 20 0.00000000 0.00000000 0.00000000 0.00000000 1.38061208 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001 22 -0.00943335 -0.16620075 0.09436910 1.39337020 0.00000000 23 0.00000000 0.00000000 0.00000000 0.00000000 1.38061186 24 0.16620072 -0.00943336 -1.39337014 0.09436910 0.00000000 25 0.00000000 0.00000000 0.00000000 0.00000000 0.24845050 26 0.00000000 0.00000000 0.00000000 0.00000000 0.34069687 27 0.00000000 0.00000000 0.00000000 0.00000000 0.78317243 28 0.00000000 0.00000000 0.00000000 0.00000000 -2.66034630 29 0.00000000 0.00000000 0.00000000 0.00000000 0.22721273 30 0.00186604 0.03287666 0.00420404 0.06207304 0.00000000 31 -0.03287665 0.00186604 -0.06207305 0.00420404 0.00000000 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00130327 33 -0.03634226 -0.64029289 -0.06489993 -0.95825476 0.00000000 34 0.64029289 -0.03634226 0.95825466 -0.06489994 0.00000000 35 0.00000000 0.00000000 0.00000000 0.00000000 0.13996106 36 0.02278924 0.40151021 -0.18863428 -2.78520602 0.00000000 37 -0.40151023 0.02278924 2.78520587 -0.18863429 0.00000000 38 0.00000000 0.00000000 0.00000000 0.00000000 1.54607511 39 0.00000000 0.00000000 0.00000000 0.00000000 0.13612909 40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 41 -0.00056607 -0.00997335 0.00099602 0.01470629 0.00000000 42 0.00000000 0.00000000 0.00000000 0.00000000 0.13612910 43 0.00997333 -0.00056608 -0.01470628 0.00099602 0.00000000 44 0.00000000 0.00000000 0.00000000 0.00000000 0.15029556 45 0.00000000 0.00000000 0.00000000 0.00000000 1.38061208 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001 47 0.00943335 0.16620075 0.09436910 1.39337020 0.00000000 48 0.00000000 0.00000000 0.00000000 0.00000000 1.38061186 49 -0.16620072 0.00943336 -1.39337014 0.09436910 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.24845050 21 22 23 24 25 1 0.23219941 0.00000022 0.00000002 0.00000000 0.00000000 2 -10.38446009 -0.00001946 -0.00000211 0.00000000 0.00000000 3 -39.98168525 -0.00005698 -0.00000610 0.00000000 0.00000000 4 -1.95376685 -0.00000388 -0.00000042 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 -0.00284100 0.04395019 6 0.00000000 0.00000000 0.00000000 0.04395017 0.00284101 7 -0.05616897 -0.00000009 -0.00000001 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.03875756 -0.59957720 9 0.00000000 0.00000000 0.00000000 -0.59957718 -0.03875756 10 -4.19369940 -0.00000753 -0.00000081 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 -0.01116180 0.17267247 12 0.00000000 0.00000000 0.00000000 0.17267242 0.01116180 13 -9.91227314 -0.00001504 -0.00000162 0.00000000 0.00000000 14 0.01106939 -0.04359501 0.00019356 0.00000000 0.00000000 15 0.00000001 -0.00022351 -0.05033907 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00213358 -0.03300639 17 0.01106925 0.04359492 -0.00019357 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 -0.03300639 -0.00213358 19 -0.19386145 -0.00000040 -0.00000004 0.00000000 0.00000000 20 0.47736070 1.34687140 -0.00598029 0.00000000 0.00000000 21 -0.00000034 0.00690544 1.55523312 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 -0.07511778 1.16206771 23 0.47736595 -1.34687144 0.00598028 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 1.16206771 0.07511778 25 -2.35254806 -0.00000499 -0.00000055 0.00000000 0.00000000 26 -0.23219941 -0.00000022 -0.00000002 0.00000000 0.00000000 27 10.38446009 0.00001946 0.00000211 0.00000000 0.00000000 28 39.98168525 0.00005698 0.00000610 0.00000000 0.00000000 29 1.95376685 0.00000388 0.00000042 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 -0.00284100 0.04395019 31 0.00000000 0.00000000 0.00000000 0.04395017 0.00284101 32 -0.05616897 -0.00000009 -0.00000001 0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 0.03875756 -0.59957720 34 0.00000000 0.00000000 0.00000000 -0.59957718 -0.03875756 35 -4.19369940 -0.00000753 -0.00000081 0.00000000 0.00000000 36 0.00000000 0.00000000 0.00000000 -0.01116180 0.17267247 37 0.00000000 0.00000000 0.00000000 0.17267242 0.01116180 38 -9.91227314 -0.00001504 -0.00000162 0.00000000 0.00000000 39 -0.01106939 0.04359501 -0.00019356 0.00000000 0.00000000 40 -0.00000001 0.00022351 0.05033907 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 -0.00213358 0.03300639 42 -0.01106925 -0.04359492 0.00019357 0.00000000 0.00000000 43 0.00000000 0.00000000 0.00000000 0.03300639 0.00213358 44 0.19386145 0.00000040 0.00000004 0.00000000 0.00000000 45 -0.47736070 -1.34687140 0.00598029 0.00000000 0.00000000 46 0.00000034 -0.00690544 -1.55523312 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.07511778 -1.16206771 48 -0.47736595 1.34687144 -0.00598028 0.00000000 0.00000000 49 0.00000000 0.00000000 0.00000000 -1.16206771 -0.07511778 50 2.35254806 0.00000499 0.00000055 0.00000000 0.00000000 26 27 28 29 30 1 0.26271947 -0.44585296 0.00000000 0.00000000 -1.23455249 2 -5.30354097 2.18191925 0.00000000 0.00000000 -29.30184091 3 -70.83944355 1.18448105 0.00000000 0.00000000 -37.90599856 4 0.30967087 -0.18030264 0.00000000 0.00000000 -1.03536748 5 0.00000000 0.00000000 -0.00444405 0.07759387 0.00000000 6 0.00000000 0.00000000 0.07759384 0.00444405 0.00000000 7 -0.07320336 0.08659601 0.00000000 0.00000000 -0.09584934 8 0.00000000 0.00000000 0.21261957 -3.71237222 0.00000000 9 0.00000000 0.00000000 -3.71237221 -0.21261957 0.00000000 10 -3.32619424 -2.21297088 0.00000000 0.00000000 -13.55522030 11 0.00000000 0.00000000 0.11145004 -1.94593584 0.00000000 12 0.00000000 0.00000000 -1.94593588 -0.11145004 0.00000000 13 -14.37851964 -1.46176350 0.00000000 0.00000000 -8.73476487 14 0.19677221 -0.05202875 0.00000000 0.00000000 0.06362293 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00490385 -0.08562191 0.00000000 17 0.19677220 -0.05202877 0.00000000 0.00000000 0.06362286 18 0.00000000 0.00000000 -0.08562194 -0.00490384 0.00000000 19 -0.00141023 -0.12508803 0.00000000 0.00000000 -0.39129925 20 3.90037414 -0.16741602 0.00000000 0.00000000 1.95183876 21 0.00000003 -0.00000000 0.00000000 0.00000000 -0.00000000 22 0.00000000 0.00000000 0.10505043 -1.83419752 0.00000000 23 3.90037364 -0.16741599 0.00000000 0.00000000 1.95183883 24 0.00000000 0.00000000 -1.83419754 -0.10505043 0.00000000 25 1.15570104 -2.42904111 0.00000000 0.00000000 -1.95787726 26 -0.26271947 -0.44585296 0.00000000 0.00000000 1.23455249 27 5.30354097 2.18191925 0.00000000 0.00000000 29.30184091 28 70.83944355 1.18448105 0.00000000 0.00000000 37.90599856 29 -0.30967087 -0.18030264 0.00000000 0.00000000 1.03536748 30 0.00000000 0.00000000 0.00444405 -0.07759387 0.00000000 31 0.00000000 0.00000000 -0.07759384 -0.00444405 0.00000000 32 -0.07320336 -0.08659601 0.00000000 0.00000000 -0.09584934 33 0.00000000 0.00000000 -0.21261957 3.71237222 0.00000000 34 0.00000000 0.00000000 3.71237221 0.21261957 0.00000000 35 -3.32619424 2.21297088 0.00000000 0.00000000 -13.55522030 36 0.00000000 0.00000000 -0.11145004 1.94593584 0.00000000 37 0.00000000 0.00000000 1.94593588 0.11145004 0.00000000 38 -14.37851964 1.46176350 0.00000000 0.00000000 -8.73476487 39 -0.19677221 -0.05202875 0.00000000 0.00000000 -0.06362293 40 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 41 0.00000000 0.00000000 0.00490385 -0.08562191 0.00000000 42 -0.19677220 -0.05202877 0.00000000 0.00000000 -0.06362286 43 0.00000000 0.00000000 -0.08562194 -0.00490384 0.00000000 44 0.00141023 -0.12508803 0.00000000 0.00000000 0.39129925 45 -3.90037414 -0.16741602 0.00000000 0.00000000 -1.95183876 46 -0.00000003 -0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.10505043 -1.83419752 0.00000000 48 -3.90037364 -0.16741599 0.00000000 0.00000000 -1.95183883 49 0.00000000 0.00000000 -1.83419754 -0.10505043 0.00000000 50 -1.15570104 -2.42904111 0.00000000 0.00000000 1.95787726 31 32 33 34 35 1 6.68418707 -5.57606281 0.00000000 0.00000000 -0.00000113 2 -2.25653962 20.44340052 0.00000000 0.00000000 0.00000050 3 -2.48811528 46.43371260 0.00000000 0.00000000 0.00000041 4 0.20467353 -0.45026718 0.00000000 0.00000000 -0.00000003 5 0.00000000 0.00000000 0.03562364 -0.63229083 0.00000000 6 0.00000000 0.00000000 -0.63229084 -0.03562364 0.00000000 7 -0.02142771 0.56780025 0.00000000 0.00000000 0.00000002 8 0.00000000 0.00000000 -0.02590308 0.45975861 0.00000000 9 0.00000000 0.00000000 0.45975864 0.02590307 0.00000000 10 -0.40396961 8.84739899 0.00000000 0.00000000 0.00000010 11 0.00000000 0.00000000 0.00902299 -0.16015080 0.00000000 12 0.00000000 0.00000000 -0.16015081 -0.00902299 0.00000000 13 -0.72735402 9.06665030 0.00000000 0.00000000 0.00000011 14 0.56806780 -0.69009237 0.00000000 0.00000000 0.59135238 15 0.00000001 -0.00000000 0.00000000 0.00000000 0.00066715 16 0.00000000 0.00000000 0.01862874 -0.33064513 0.00000000 17 0.56806763 -0.69009236 0.00000000 0.00000000 -0.59135269 18 0.00000000 0.00000000 -0.33064512 -0.01862874 0.00000000 19 0.91451515 0.23698827 0.00000000 0.00000000 -0.00000018 20 1.57099008 -4.11638911 0.00000000 0.00000000 -0.21260366 21 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00023985 22 0.00000000 0.00000000 -0.00900462 0.15982481 0.00000000 23 1.57099014 -4.11638909 0.00000000 0.00000000 0.21260311 24 0.00000000 0.00000000 0.15982480 0.00900462 0.00000000 25 0.82044317 -1.40792967 0.00000000 0.00000000 -0.00000014 26 6.68418707 5.57606281 0.00000000 0.00000000 -0.00000113 27 -2.25653962 -20.44340052 0.00000000 0.00000000 0.00000050 28 -2.48811528 -46.43371260 0.00000000 0.00000000 0.00000041 29 0.20467353 0.45026718 0.00000000 0.00000000 -0.00000003 30 0.00000000 0.00000000 0.03562364 -0.63229083 0.00000000 31 0.00000000 0.00000000 -0.63229084 -0.03562364 0.00000000 32 0.02142771 0.56780025 0.00000000 0.00000000 -0.00000002 33 0.00000000 0.00000000 -0.02590308 0.45975861 0.00000000 34 0.00000000 0.00000000 0.45975864 0.02590307 0.00000000 35 0.40396961 8.84739899 0.00000000 0.00000000 -0.00000010 36 0.00000000 0.00000000 0.00902299 -0.16015080 0.00000000 37 0.00000000 0.00000000 -0.16015081 -0.00902299 0.00000000 38 0.72735402 9.06665030 0.00000000 0.00000000 -0.00000011 39 0.56806780 0.69009237 0.00000000 0.00000000 0.59135238 40 0.00000001 0.00000000 0.00000000 0.00000000 0.00066715 41 0.00000000 0.00000000 -0.01862874 0.33064513 0.00000000 42 0.56806763 0.69009236 0.00000000 0.00000000 -0.59135269 43 0.00000000 0.00000000 0.33064512 0.01862874 0.00000000 44 0.91451515 -0.23698827 0.00000000 0.00000000 -0.00000018 45 1.57099008 4.11638911 0.00000000 0.00000000 -0.21260366 46 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00023985 47 0.00000000 0.00000000 0.00900462 -0.15982481 0.00000000 48 1.57099014 4.11638909 0.00000000 0.00000000 0.21260311 49 0.00000000 0.00000000 -0.15982480 -0.00900462 0.00000000 50 0.82044317 1.40792967 0.00000000 0.00000000 -0.00000014 36 37 38 39 40 1 0.00000013 0.14389043 0.00000027 -0.00000003 0.00000000 2 -0.00000006 1.80353043 0.00000498 -0.00000055 0.00000000 3 -0.00000005 0.58143458 0.00000536 -0.00000060 0.00000000 4 0.00000000 -0.08063810 0.00000008 -0.00000001 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.04016540 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.69053231 7 -0.00000000 1.00392668 -0.00000001 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02740099 9 0.00000000 0.00000000 0.00000000 0.00000000 0.47108385 10 -0.00000001 -2.15521240 0.00000227 -0.00000025 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00651315 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.11197549 13 -0.00000001 -0.72015739 0.00000117 -0.00000013 0.00000000 14 0.00057778 -0.04283369 0.82000815 0.00084179 0.00000000 15 -0.68283509 -0.00000000 0.00097199 -0.94686401 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03566663 17 -0.00057775 -0.04283367 -0.82000842 -0.00084176 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.61318849 19 0.00000002 -0.52795772 0.00000015 -0.00000002 0.00000000 20 -0.00020769 -0.10856756 -0.45736128 -0.00046945 0.00000000 21 0.24549326 0.00000000 -0.00054213 0.52811495 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.02137461 23 0.00020775 -0.10856756 0.45736047 0.00046954 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.36747704 25 0.00000002 -1.53410735 0.00000014 -0.00000002 0.00000000 26 0.00000013 0.14389043 -0.00000027 0.00000003 0.00000000 27 -0.00000006 1.80353043 -0.00000498 0.00000055 0.00000000 28 -0.00000005 0.58143458 -0.00000536 0.00000060 0.00000000 29 0.00000000 -0.08063810 -0.00000008 0.00000001 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.04016540 31 0.00000000 0.00000000 0.00000000 0.00000000 -0.69053231 32 0.00000000 -1.00392668 -0.00000001 0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02740099 34 0.00000000 0.00000000 0.00000000 0.00000000 0.47108385 35 0.00000001 2.15521240 0.00000227 -0.00000025 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00651315 37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11197549 38 0.00000001 0.72015739 0.00000117 -0.00000013 0.00000000 39 0.00057778 -0.04283369 -0.82000815 -0.00084179 0.00000000 40 -0.68283509 -0.00000000 -0.00097199 0.94686401 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.03566663 42 -0.00057775 -0.04283367 0.82000842 0.00084176 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -0.61318849 44 0.00000002 -0.52795772 -0.00000015 0.00000002 0.00000000 45 -0.00020769 -0.10856756 0.45736128 0.00046945 0.00000000 46 0.24549326 0.00000000 0.00054213 -0.52811495 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.02137461 48 0.00020775 -0.10856756 -0.45736047 -0.00046954 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 0.36747704 50 0.00000002 -1.53410735 -0.00000014 0.00000002 0.00000000 41 42 43 44 45 1 0.00000000 0.00000000 0.00000000 -4.01988280 -4.87434698 2 0.00000000 0.00000000 0.00000000 -19.99667374 3.94248105 3 0.00000000 0.00000000 0.00000000 -10.53064248 1.97177666 4 0.00000000 0.00000000 0.00000000 -0.73541281 -0.16125613 5 -0.69053231 0.03383414 -0.58379465 0.00000000 0.00000000 6 -0.04016540 -0.58379469 -0.03383414 0.00000000 0.00000000 7 0.00000000 0.00000000 0.00000000 0.25112583 -0.10300604 8 0.47108385 -0.18761157 3.23716311 0.00000000 0.00000000 9 0.02740099 3.23716314 0.18761157 0.00000000 0.00000000 10 0.00000000 0.00000000 0.00000000 -9.96469734 0.69610874 11 -0.11197549 -0.04225809 0.72914646 0.00000000 0.00000000 12 -0.00651315 0.72914647 0.04225808 0.00000000 0.00000000 13 0.00000000 0.00000000 0.00000000 -2.85200862 0.37219035 14 0.00000000 0.00000000 0.00000000 0.01218166 -1.77949964 15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000 16 0.61318848 -0.05967329 1.02963900 0.00000000 0.00000000 17 0.00000000 0.00000000 0.00000000 0.01218146 -1.77949959 18 0.03566663 1.02963896 0.05967330 0.00000000 0.00000000 19 0.00000000 0.00000000 0.00000000 -1.65865348 -1.20365468 20 0.00000000 0.00000000 0.00000000 0.26657695 -1.37957590 21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000 22 -0.36747702 -0.05814220 1.00322057 0.00000000 0.00000000 23 0.00000000 0.00000000 0.00000000 0.26657707 -1.37957591 24 -0.02137461 1.00322059 0.05814220 0.00000000 0.00000000 25 0.00000000 0.00000000 0.00000000 -1.75297864 -0.88080834 26 0.00000000 0.00000000 0.00000000 4.01988280 -4.87434698 27 0.00000000 0.00000000 0.00000000 19.99667374 3.94248105 28 0.00000000 0.00000000 0.00000000 10.53064248 1.97177666 29 0.00000000 0.00000000 0.00000000 0.73541281 -0.16125613 30 -0.69053231 -0.03383414 0.58379465 0.00000000 0.00000000 31 -0.04016540 0.58379469 0.03383414 0.00000000 0.00000000 32 0.00000000 0.00000000 0.00000000 0.25112583 0.10300604 33 0.47108385 0.18761157 -3.23716311 0.00000000 0.00000000 34 0.02740099 -3.23716314 -0.18761157 0.00000000 0.00000000 35 0.00000000 0.00000000 0.00000000 -9.96469734 -0.69610874 36 -0.11197549 0.04225809 -0.72914646 0.00000000 0.00000000 37 -0.00651315 -0.72914647 -0.04225808 0.00000000 0.00000000 38 0.00000000 0.00000000 0.00000000 -2.85200862 -0.37219035 39 0.00000000 0.00000000 0.00000000 -0.01218166 -1.77949964 40 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000 41 -0.61318848 -0.05967329 1.02963900 0.00000000 0.00000000 42 0.00000000 0.00000000 0.00000000 -0.01218146 -1.77949959 43 -0.03566663 1.02963896 0.05967330 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 1.65865348 -1.20365468 45 0.00000000 0.00000000 0.00000000 -0.26657695 -1.37957590 46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000 47 0.36747702 -0.05814220 1.00322057 0.00000000 0.00000000 48 0.00000000 0.00000000 0.00000000 -0.26657707 -1.37957591 49 0.02137461 1.00322059 0.05814220 0.00000000 0.00000000 50 0.00000000 0.00000000 0.00000000 1.75297864 -0.88080834 46 47 48 49 50 1 0.00000000 0.00000000 2.63774292 -5.77055036 14.46246092 2 0.00000000 0.00000000 -18.58864576 0.12518138 9.69702511 3 0.00000000 0.00000000 -30.69307193 0.26134739 -4.21066469 4 0.00000000 0.00000000 0.36028379 -0.03304057 0.64503757 5 0.06337397 1.12879415 0.00000000 0.00000000 0.00000000 6 -1.12879413 0.06337397 0.00000000 0.00000000 0.00000000 7 0.00000000 0.00000000 -0.37857381 -0.17076533 3.00937331 8 -0.00784096 -0.13966028 0.00000000 0.00000000 0.00000000 9 0.13966026 -0.00784096 0.00000000 0.00000000 0.00000000 10 0.00000000 0.00000000 -7.07017335 1.06365316 6.06048979 11 -0.02691066 -0.47932286 0.00000000 0.00000000 0.00000000 12 0.47932287 -0.02691066 0.00000000 0.00000000 0.00000000 13 0.00000000 0.00000000 -5.88025155 0.00897942 -0.22470965 14 0.00000000 0.00000000 1.77272795 -0.43396275 0.83315550 15 0.00000000 0.00000000 0.00000001 -0.00000000 0.00000000 16 0.07194530 1.28146340 0.00000000 0.00000000 0.00000000 17 0.00000000 0.00000000 1.77272784 -0.43396274 0.83315549 18 -1.28146344 0.07194529 0.00000000 0.00000000 0.00000000 19 0.00000000 0.00000000 0.65595205 1.25930291 3.59747066 20 0.00000000 0.00000000 3.23174454 -0.16126936 0.99695102 21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 22 -0.01794078 -0.31955463 0.00000000 0.00000000 0.00000000 23 0.00000000 0.00000000 3.23174459 -0.16126937 0.99695102 24 0.31955463 -0.01794078 0.00000000 0.00000000 0.00000000 25 0.00000000 0.00000000 1.35444063 0.12278722 1.84162099 26 0.00000000 0.00000000 -2.63774292 -5.77055036 -14.46246092 27 0.00000000 0.00000000 18.58864576 0.12518138 -9.69702511 28 0.00000000 0.00000000 30.69307193 0.26134739 4.21066469 29 0.00000000 0.00000000 -0.36028379 -0.03304057 -0.64503757 30 -0.06337397 -1.12879415 0.00000000 0.00000000 0.00000000 31 1.12879413 -0.06337397 0.00000000 0.00000000 0.00000000 32 0.00000000 0.00000000 -0.37857381 0.17076533 3.00937331 33 0.00784096 0.13966028 0.00000000 0.00000000 0.00000000 34 -0.13966026 0.00784096 0.00000000 0.00000000 0.00000000 35 0.00000000 0.00000000 -7.07017335 -1.06365316 6.06048979 36 0.02691066 0.47932286 0.00000000 0.00000000 0.00000000 37 -0.47932287 0.02691066 0.00000000 0.00000000 0.00000000 38 0.00000000 0.00000000 -5.88025155 -0.00897942 -0.22470965 39 0.00000000 0.00000000 -1.77272795 -0.43396275 -0.83315550 40 0.00000000 0.00000000 -0.00000001 -0.00000000 -0.00000000 41 0.07194530 1.28146340 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77272784 -0.43396274 -0.83315549 43 -1.28146344 0.07194529 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.65595205 1.25930291 -3.59747066 45 0.00000000 0.00000000 -3.23174454 -0.16126936 -0.99695102 46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 47 -0.01794078 -0.31955463 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.23174459 -0.16126937 -0.99695102 49 0.31955463 -0.01794078 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35444063 0.12278722 -1.84162099 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.40921754 2 -0.01268107 3 0.00100932 4 0.07314756 5 0.08910954 6 0.08910968 7 0.18083170 8 0.21473323 9 0.21473330 10 0.23423949 11 0.29573266 12 0.40677253 13 0.60991773 14 0.60991773 15 0.66130594 16 0.69325682 17 0.69325703 18 0.72592177 19 0.72592179 20 0.80444997 21 0.87527015 22 0.89077662 23 0.89077670 24 0.90186302 25 0.90186304 26 1.06618329 27 1.56088810 28 1.68524763 29 1.68524776 30 2.07640236 31 2.57172725 32 2.73567099 33 3.20051331 34 3.20051355 35 3.22651580 36 3.22651697 37 3.86204503 38 4.02266677 39 4.02266888 40 4.03203274 41 4.03203286 42 4.11771430 43 4.11771441 44 4.75869253 45 5.14040173 46 5.34121585 47 5.34121614 48 5.34938501 49 5.58350040 50 9.48888337 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.1066230465 au GIC Ensemble energy: -1.0741791589 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1372266550 au Kinetic energy state 2: 0.3033712180 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6429590493 au Potential energy state 2: -1.1012342488 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3175464457 au Hartree energy state 2: 0.3742819300 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5760305142 au Exchange energy state 2: 0.0057004890 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0946379224 au Correlation energy state 2: -0.0331835323 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0085328776 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0085328776 au x ensemble derivative state 2: -0.1621246753 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.1621246753 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1360357933 au Individual energy state 2: 0.1010968949 au ------------------------------------------------- Excitation energy 1 -> 2: 1.2371326882 au x energy contribution : 0.5817310032 au c energy contribution : 0.0614543902 au xc energy contribution : 0.6431853934 au x ensemble derivative : -0.1706575529 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1706575529 au ------------------------------------------------- Excitation energy 1 -> 2: 33.6640951378 eV x energy contribution : 15.8297068887 eV c energy contribution : 1.6722591334 eV xc energy contribution : 17.5019660221 eV x ensemble derivative : -4.6438285494 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -4.6438285494 eV ------------------------------------------------- Total CPU time for GOC-RKS = 36.190 seconds