****************************************** * 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 0.015240 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 1.012441 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.481 seconds Lowdin orthogonalization ---------------------------------------------------------- Quadrature grid: SG-1 ---------------------------------------------------------- Radial precision = 0.1E-06 Number of radial points = 86 Number of angular points = 194 Total number of points = 16684 ************************************************ * Restricted Kohn-Sham calculation * * *** for ensembles *** * ************************************************ ******************************************************************* * EXCHANGE RUNG * ******************************************************************* * 1st rung of Jacob's ladder: local-density approximation (LDA) * * You have selected the following functional: RMFL20 * ******************************************************************* ******************************************************************* * CORRELATION RUNG * ******************************************************************* * 1st rung of Jacob's ladder: local-density approximation (LDA) * * You have selected the following functional: RMFL20 * ******************************************************************* ------------------------------------------------------------------------------------------ | # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl | ------------------------------------------------------------------------------------------ | 1 | 16.8428567705 | -0.7998420312 | -0.1012633259 | 0.053057 | 2.000019 | | 2 | -1.1020342705 | -0.5374619983 | -0.0874395339 | 0.029522 | 2.000000 | | 3 | -1.1030545363 | -0.5427943871 | -0.0879386162 | 0.018017 | 2.000000 | | 4 | -1.1034299341 | -0.5453934789 | -0.0882421199 | 0.001914 | 2.000000 | | 5 | -1.1034379765 | -0.5465499223 | -0.0883431703 | 0.000023 | 2.000000 | | 6 | -1.1034379809 | -0.5465571702 | -0.0883443664 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.4198045611 au Kinetic energy: 1.0942487893 au Potential energy: -3.5140533504 au ------------------------------------------------- Two-electron energy: 0.6020808659 au Coulomb energy: 1.2369824025 au Exchange energy: -0.5465571702 au Correlation energy: -0.0883443664 au ------------------------------------------------- Electronic energy: -1.8177236952 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.1034379809 au ------------------------------------------------- KS HOMO energy: -11.093074 eV KS LUMO energy: -0.332164 eV KS HOMO-LUMO gap: 10.760910 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.82203361 0.24103377 0.13637285 -0.24542256 0.00000000 2 -0.27964287 0.22231944 0.02585804 0.75348990 0.00000000 3 -0.12194805 -0.66926483 0.49926828 5.68920984 0.00000000 4 -0.00400427 3.40880143 -0.68439560 4.93621642 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00112833 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01953553 7 -0.01121673 -0.00712571 0.00558040 0.01118065 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00024089 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00417072 10 -0.01226439 -0.02101096 0.00137698 0.33826748 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.02920645 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.50566889 13 -0.00152075 -0.25457263 0.05053913 2.05167155 0.00000000 14 -0.00001134 0.00160045 -0.01083891 0.00930558 0.00000000 15 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00011591 17 -0.00001138 0.00160046 -0.01083890 0.00930556 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00200679 19 -0.00101953 0.00112003 -0.01155155 0.02358600 0.00000000 20 -0.00510004 0.03875221 -0.08459099 0.10368720 0.00000000 21 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012701 23 -0.00510008 0.03875226 -0.08459103 0.10368717 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00219891 25 -0.00456412 0.03958622 -0.09092135 0.26918152 0.00000000 26 -0.82203361 -0.24103377 0.13637285 0.24542256 0.00000000 27 -0.27964287 -0.22231944 0.02585804 -0.75348990 0.00000000 28 -0.12194805 0.66926483 0.49926828 -5.68920984 0.00000000 29 -0.00400427 -3.40880143 -0.68439560 -4.93621642 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00112833 31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01953553 32 0.01121673 -0.00712571 -0.00558040 0.01118065 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 0.00024089 34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00417072 35 0.01226439 -0.02101096 -0.00137698 0.33826748 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 0.02920645 37 0.00000000 0.00000000 0.00000000 0.00000000 -0.50566889 38 0.00152075 -0.25457263 -0.05053913 2.05167155 0.00000000 39 -0.00001134 -0.00160045 -0.01083891 -0.00930558 0.00000000 40 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00011591 42 -0.00001138 -0.00160046 -0.01083890 -0.00930556 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00200679 44 -0.00101953 -0.00112003 -0.01155155 -0.02358600 0.00000000 45 -0.00510004 -0.03875221 -0.08459099 -0.10368720 0.00000000 46 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00012701 48 -0.00510008 -0.03875226 -0.08459103 -0.10368717 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00219891 50 -0.00456412 -0.03958622 -0.09092135 -0.26918152 0.00000000 6 7 8 9 10 1 0.00000000 0.53552079 0.00000000 0.00000000 0.60683428 2 0.00000000 0.23443185 0.00000000 0.00000000 1.00207712 3 0.00000000 -2.04151004 0.00000000 0.00000000 -1.69173776 4 0.00000000 0.66290854 0.00000000 0.00000000 0.22603649 5 0.01953552 0.00000000 -0.00080059 0.01369651 0.00000000 6 0.00112833 0.00000000 0.01369651 0.00080059 0.00000000 7 0.00000000 -0.00537764 0.00000000 0.00000000 0.00567771 8 0.00417076 0.00000000 0.01999901 -0.34214415 0.00000000 9 0.00024090 0.00000000 -0.34214421 -0.01999900 0.00000000 10 0.00000000 0.17691603 0.00000000 0.00000000 -0.07341041 11 0.50566889 0.00000000 0.17406421 -2.97790073 0.00000000 12 0.02920645 0.00000000 -2.97790084 -0.17406421 0.00000000 13 0.00000000 1.43481499 0.00000000 0.00000000 -2.01447479 14 0.00000000 0.03269447 0.00000000 0.00000000 0.04733323 15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 16 0.00200680 0.00000000 -0.00000472 0.00008084 0.00000000 17 0.00000000 0.03269449 0.00000000 0.00000000 0.04733326 18 0.00011591 0.00000000 0.00008083 0.00000473 0.00000000 19 0.00000000 0.03921415 0.00000000 0.00000000 0.06155435 20 0.00000000 0.24302992 0.00000000 0.00000000 0.55748280 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001 22 -0.00219902 0.00000000 0.02084445 -0.35660802 0.00000000 23 0.00000000 0.24302990 0.00000000 0.00000000 0.55748262 24 -0.00012701 0.00000000 -0.35660809 -0.02084445 0.00000000 25 0.00000000 0.60421410 0.00000000 0.00000000 0.23391316 26 0.00000000 0.53552079 0.00000000 0.00000000 0.60683428 27 0.00000000 0.23443185 0.00000000 0.00000000 1.00207712 28 0.00000000 -2.04151004 0.00000000 0.00000000 -1.69173775 29 0.00000000 0.66290854 0.00000000 0.00000000 0.22603649 30 0.01953552 0.00000000 0.00080059 -0.01369651 0.00000000 31 0.00112833 0.00000000 -0.01369651 -0.00080059 0.00000000 32 0.00000000 0.00537764 0.00000000 0.00000000 -0.00567771 33 0.00417076 0.00000000 -0.01999901 0.34214415 0.00000000 34 0.00024090 0.00000000 0.34214421 0.01999900 0.00000000 35 0.00000000 -0.17691603 0.00000000 0.00000000 0.07341041 36 0.50566889 0.00000000 -0.17406421 2.97790073 0.00000000 37 0.02920645 0.00000000 2.97790084 0.17406421 0.00000000 38 0.00000000 -1.43481499 0.00000000 0.00000000 2.01447479 39 0.00000000 0.03269447 0.00000000 0.00000000 0.04733323 40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 41 -0.00200680 0.00000000 -0.00000472 0.00008084 0.00000000 42 0.00000000 0.03269449 0.00000000 0.00000000 0.04733326 43 -0.00011591 0.00000000 0.00008083 0.00000473 0.00000000 44 0.00000000 0.03921415 0.00000000 0.00000000 0.06155435 45 0.00000000 0.24302992 0.00000000 0.00000000 0.55748280 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001 47 0.00219902 0.00000000 0.02084445 -0.35660802 0.00000000 48 0.00000000 0.24302990 0.00000000 0.00000000 0.55748262 49 0.00012701 0.00000000 -0.35660809 -0.02084445 0.00000000 50 0.00000000 0.60421410 0.00000000 0.00000000 0.23391316 11 12 13 14 15 1 0.39159145 0.89636660 0.00000013 -0.00000002 -0.06018159 2 3.08713799 2.98352387 0.00000057 -0.00000010 0.72843690 3 72.38954300 -75.53565562 -0.00000015 0.00000003 2.02850012 4 3.31930451 0.92803024 -0.00000006 0.00000001 -0.35793914 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.01061098 -0.04046607 0.00000002 -0.00000000 0.06710062 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 1.49143034 -0.52634100 -0.00000014 0.00000002 -0.38684859 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 17.03933260 -15.46360067 -0.00000136 0.00000023 -1.80134072 14 -0.02175597 0.08314391 0.03086314 -0.00174997 -0.06436032 15 -0.00000000 -0.00000000 -0.00202069 -0.03563763 -0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 -0.02175595 0.08314394 -0.03086309 0.00174996 -0.06436027 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.05181537 0.03750179 0.00000003 -0.00000000 -0.07949549 20 -0.69894787 2.01597193 -0.46933144 0.02661150 -0.33475152 21 -0.00000000 0.00000001 0.03072837 0.54193758 0.00000002 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 -0.69894780 2.01597173 0.46933200 -0.02661160 -0.33475191 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.20860728 1.65270004 -0.00000060 0.00000010 -1.91416456 26 -0.39159145 -0.89636660 0.00000013 -0.00000002 -0.06018159 27 -3.08713799 -2.98352387 0.00000057 -0.00000010 0.72843690 28 -72.38954300 75.53565562 -0.00000015 0.00000003 2.02850012 29 -3.31930451 -0.92803024 -0.00000006 0.00000001 -0.35793914 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 0.01061098 -0.04046607 -0.00000002 0.00000000 -0.06710062 33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 1.49143034 -0.52634100 0.00000014 -0.00000002 0.38684859 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38 17.03933260 -15.46360067 0.00000136 -0.00000023 1.80134072 39 0.02175597 -0.08314391 0.03086314 -0.00174997 -0.06436032 40 0.00000000 0.00000000 -0.00202069 -0.03563763 -0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 0.02175595 -0.08314394 -0.03086309 0.00174996 -0.06436027 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 -0.05181537 -0.03750179 0.00000003 -0.00000000 -0.07949549 45 0.69894787 -2.01597193 -0.46933144 0.02661150 -0.33475152 46 0.00000000 -0.00000001 0.03072837 0.54193758 0.00000002 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 0.69894780 -2.01597173 0.46933200 -0.02661160 -0.33475191 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 50 -0.20860728 -1.65270004 -0.00000060 0.00000010 -1.91416456 16 17 18 19 20 1 0.00000000 0.00000000 0.00000000 0.00000000 -0.34168743 2 0.00000000 0.00000000 0.00000000 0.00000000 -0.78220495 3 0.00000000 0.00000000 0.00000000 0.00000000 2.65941158 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.22705238 5 -0.00187007 0.03294956 0.00427904 -0.06208885 0.00000000 6 0.03294955 0.00187007 -0.06208886 -0.00427904 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.00129420 8 0.03634230 -0.64033103 -0.06610252 0.95914826 0.00000000 9 -0.64033104 -0.03634230 0.95914816 0.06610252 0.00000000 10 0.00000000 0.00000000 0.00000000 0.00000000 0.14019203 11 -0.02277005 0.40119549 -0.19188045 2.78418728 0.00000000 12 0.40119550 0.02277005 2.78418713 0.19188046 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 1.54570772 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.13622897 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 -0.00056740 0.00999721 -0.00101302 0.01469891 0.00000000 17 0.00000000 0.00000000 0.00000000 0.00000000 -0.13622898 18 0.00999720 0.00056740 0.01469890 0.00101302 0.00000000 19 0.00000000 0.00000000 0.00000000 0.00000000 -0.15044480 20 0.00000000 0.00000000 0.00000000 0.00000000 -1.38058923 21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001 22 0.00943634 -0.16626306 -0.09604833 1.39366224 0.00000000 23 0.00000000 0.00000000 0.00000000 0.00000000 -1.38058902 24 -0.16626303 -0.00943634 1.39366218 0.09604833 0.00000000 25 0.00000000 0.00000000 0.00000000 0.00000000 -0.24807403 26 0.00000000 0.00000000 0.00000000 0.00000000 -0.34168743 27 0.00000000 0.00000000 0.00000000 0.00000000 -0.78220495 28 0.00000000 0.00000000 0.00000000 0.00000000 2.65941158 29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22705238 30 -0.00187007 0.03294956 -0.00427904 0.06208885 0.00000000 31 0.03294955 0.00187007 0.06208886 0.00427904 0.00000000 32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00129420 33 0.03634230 -0.64033103 0.06610252 -0.95914826 0.00000000 34 -0.64033104 -0.03634230 -0.95914816 -0.06610252 0.00000000 35 0.00000000 0.00000000 0.00000000 0.00000000 -0.14019203 36 -0.02277005 0.40119549 0.19188045 -2.78418728 0.00000000 37 0.40119550 0.02277005 -2.78418713 -0.19188046 0.00000000 38 0.00000000 0.00000000 0.00000000 0.00000000 -1.54570772 39 0.00000000 0.00000000 0.00000000 0.00000000 -0.13622897 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00056740 -0.00999721 -0.00101302 0.01469891 0.00000000 42 0.00000000 0.00000000 0.00000000 0.00000000 -0.13622898 43 -0.00999720 -0.00056740 0.01469890 0.00101302 0.00000000 44 0.00000000 0.00000000 0.00000000 0.00000000 -0.15044480 45 0.00000000 0.00000000 0.00000000 0.00000000 -1.38058923 46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001 47 -0.00943634 0.16626306 -0.09604833 1.39366224 0.00000000 48 0.00000000 0.00000000 0.00000000 0.00000000 -1.38058902 49 0.16626303 0.00943634 1.39366218 0.09604833 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 -0.24807403 21 22 23 24 25 1 -0.23209804 0.00000023 0.00000002 0.00000000 0.00000000 2 10.39128914 -0.00001949 -0.00000211 0.00000000 0.00000000 3 40.03675946 -0.00005787 -0.00000618 0.00000000 0.00000000 4 1.95219642 -0.00000387 -0.00000042 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 -0.00287105 0.04398424 6 0.00000000 0.00000000 0.00000000 0.04398423 0.00287105 7 0.05621402 -0.00000009 -0.00000001 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.03913914 -0.59960731 9 0.00000000 0.00000000 0.00000000 -0.59960729 -0.03913914 10 4.19829993 -0.00000756 -0.00000082 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 -0.01126903 0.17264028 12 0.00000000 0.00000000 0.00000000 0.17264023 0.01126903 13 9.92275783 -0.00001521 -0.00000163 0.00000000 0.00000000 14 -0.01119809 -0.04364154 0.00020447 0.00000000 0.00000000 15 -0.00000001 -0.00023610 -0.05039281 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00215679 -0.03304179 17 -0.01119795 0.04364146 -0.00020448 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 -0.03304179 -0.00215679 19 0.19391863 -0.00000040 -0.00000004 0.00000000 0.00000000 20 -0.48097427 1.34689592 -0.00631051 0.00000000 0.00000000 21 0.00000034 0.00728675 1.55526138 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 -0.07585137 1.16203460 23 -0.48097952 -1.34689587 0.00631051 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 1.16203461 0.07585137 25 2.35153700 -0.00000497 -0.00000054 0.00000000 0.00000000 26 0.23209804 -0.00000023 -0.00000002 0.00000000 0.00000000 27 -10.39128914 0.00001949 0.00000211 0.00000000 0.00000000 28 -40.03675946 0.00005787 0.00000618 0.00000000 0.00000000 29 -1.95219642 0.00000387 0.00000042 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 -0.00287105 0.04398424 31 0.00000000 0.00000000 0.00000000 0.04398423 0.00287105 32 0.05621402 -0.00000009 -0.00000001 0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 0.03913914 -0.59960731 34 0.00000000 0.00000000 0.00000000 -0.59960729 -0.03913914 35 4.19829993 -0.00000756 -0.00000082 0.00000000 0.00000000 36 0.00000000 0.00000000 0.00000000 -0.01126903 0.17264028 37 0.00000000 0.00000000 0.00000000 0.17264023 0.01126903 38 9.92275783 -0.00001521 -0.00000163 0.00000000 0.00000000 39 0.01119809 0.04364154 -0.00020447 0.00000000 0.00000000 40 0.00000001 0.00023610 0.05039281 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 -0.00215679 0.03304179 42 0.01119795 -0.04364146 0.00020448 0.00000000 0.00000000 43 0.00000000 0.00000000 0.00000000 0.03304179 0.00215679 44 -0.19391863 0.00000040 0.00000004 0.00000000 0.00000000 45 0.48097427 -1.34689592 0.00631051 0.00000000 0.00000000 46 -0.00000034 -0.00728675 -1.55526138 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.07585137 -1.16203460 48 0.48097952 1.34689587 -0.00631051 0.00000000 0.00000000 49 0.00000000 0.00000000 0.00000000 -1.16203461 -0.07585137 50 -2.35153700 0.00000497 0.00000054 0.00000000 0.00000000 26 27 28 29 30 1 0.26339716 -0.44637658 0.00000000 0.00000000 -1.23395027 2 -5.30156255 2.18199538 0.00000000 0.00000000 -29.30540408 3 -70.79308213 1.18415935 0.00000000 0.00000000 -37.90611657 4 0.31084959 -0.18022227 0.00000000 0.00000000 -1.03489723 5 0.00000000 0.00000000 -0.00444919 -0.07767870 0.00000000 6 0.00000000 0.00000000 0.07767867 -0.00444920 0.00000000 7 -0.07325098 0.08669608 0.00000000 0.00000000 -0.09593698 8 0.00000000 0.00000000 0.21263341 3.71237651 0.00000000 9 0.00000000 0.00000000 -3.71237650 0.21263341 0.00000000 10 -3.32475120 -2.21305972 0.00000000 0.00000000 -13.55694090 11 0.00000000 0.00000000 0.11141577 1.94521301 0.00000000 12 0.00000000 0.00000000 -1.94521305 0.11141577 0.00000000 13 -14.36773246 -1.46115286 0.00000000 0.00000000 -8.73438905 14 0.19689072 -0.05207132 0.00000000 0.00000000 0.06375297 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00490600 0.08565398 0.00000000 17 0.19689071 -0.05207135 0.00000000 0.00000000 0.06375290 18 0.00000000 0.00000000 -0.08565401 0.00490599 0.00000000 19 -0.00127915 -0.12517440 0.00000000 0.00000000 -0.39147511 20 3.90013376 -0.16747093 0.00000000 0.00000000 1.95249243 21 0.00000003 -0.00000000 0.00000000 0.00000000 -0.00000000 22 0.00000000 0.00000000 0.10503816 1.83386604 0.00000000 23 3.90013329 -0.16747090 0.00000000 0.00000000 1.95249249 24 0.00000000 0.00000000 -1.83386606 0.10503816 0.00000000 25 1.15717214 -2.42862441 0.00000000 0.00000000 -1.95725915 26 -0.26339716 -0.44637658 0.00000000 0.00000000 1.23395027 27 5.30156255 2.18199538 0.00000000 0.00000000 29.30540408 28 70.79308213 1.18415935 0.00000000 0.00000000 37.90611657 29 -0.31084959 -0.18022227 0.00000000 0.00000000 1.03489723 30 0.00000000 0.00000000 0.00444919 0.07767870 0.00000000 31 0.00000000 0.00000000 -0.07767867 0.00444920 0.00000000 32 -0.07325098 -0.08669608 0.00000000 0.00000000 -0.09593698 33 0.00000000 0.00000000 -0.21263341 -3.71237651 0.00000000 34 0.00000000 0.00000000 3.71237650 -0.21263341 0.00000000 35 -3.32475120 2.21305972 0.00000000 0.00000000 -13.55694090 36 0.00000000 0.00000000 -0.11141577 -1.94521301 0.00000000 37 0.00000000 0.00000000 1.94521305 -0.11141577 0.00000000 38 -14.36773246 1.46115286 0.00000000 0.00000000 -8.73438905 39 -0.19689072 -0.05207132 0.00000000 0.00000000 -0.06375297 40 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 41 0.00000000 0.00000000 0.00490600 0.08565398 0.00000000 42 -0.19689071 -0.05207135 0.00000000 0.00000000 -0.06375290 43 0.00000000 0.00000000 -0.08565401 0.00490599 0.00000000 44 0.00127915 -0.12517440 0.00000000 0.00000000 0.39147511 45 -3.90013376 -0.16747093 0.00000000 0.00000000 -1.95249243 46 -0.00000003 -0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.10503816 1.83386604 0.00000000 48 -3.90013329 -0.16747090 0.00000000 0.00000000 -1.95249249 49 0.00000000 0.00000000 -1.83386606 0.10503816 0.00000000 50 -1.15717214 -2.42862441 0.00000000 0.00000000 1.95725915 31 32 33 34 35 1 6.68477216 -5.57686249 0.00000000 0.00000000 -0.00000113 2 -2.25716868 20.43922268 0.00000000 0.00000000 0.00000050 3 -2.48772476 46.41876034 0.00000000 0.00000000 0.00000041 4 0.20463134 -0.45034338 0.00000000 0.00000000 -0.00000003 5 0.00000000 0.00000000 0.03562494 -0.63228506 0.00000000 6 0.00000000 0.00000000 -0.63228507 -0.03562494 0.00000000 7 -0.02145044 0.56781064 0.00000000 0.00000000 0.00000002 8 0.00000000 0.00000000 -0.02590026 0.45968764 0.00000000 9 0.00000000 0.00000000 0.45968767 0.02590025 0.00000000 10 -0.40407339 8.84502680 0.00000000 0.00000000 0.00000010 11 0.00000000 0.00000000 0.00902069 -0.16010271 0.00000000 12 0.00000000 0.00000000 -0.16010272 -0.00902069 0.00000000 13 -0.72721378 9.06347302 0.00000000 0.00000000 0.00000011 14 0.56828647 -0.69028696 0.00000000 0.00000000 0.59134966 15 0.00000001 -0.00000000 0.00000000 0.00000000 0.00068569 16 0.00000000 0.00000000 0.01862962 -0.33064558 0.00000000 17 0.56828630 -0.69028695 0.00000000 0.00000000 -0.59134998 18 0.00000000 0.00000000 -0.33064557 -0.01862962 0.00000000 19 0.91468005 0.23677159 0.00000000 0.00000000 -0.00000017 20 1.57087206 -4.11566616 0.00000000 0.00000000 -0.21256263 21 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00024647 22 0.00000000 0.00000000 -0.00900367 0.15980065 0.00000000 23 1.57087212 -4.11566614 0.00000000 0.00000000 0.21256208 24 0.00000000 0.00000000 0.15980064 0.00900367 0.00000000 25 0.82036514 -1.40813021 0.00000000 0.00000000 -0.00000014 26 6.68477216 5.57686249 0.00000000 0.00000000 -0.00000113 27 -2.25716868 -20.43922268 0.00000000 0.00000000 0.00000050 28 -2.48772476 -46.41876034 0.00000000 0.00000000 0.00000041 29 0.20463134 0.45034338 0.00000000 0.00000000 -0.00000003 30 0.00000000 0.00000000 0.03562494 -0.63228506 0.00000000 31 0.00000000 0.00000000 -0.63228507 -0.03562494 0.00000000 32 0.02145044 0.56781064 0.00000000 0.00000000 -0.00000002 33 0.00000000 0.00000000 -0.02590026 0.45968764 0.00000000 34 0.00000000 0.00000000 0.45968767 0.02590025 0.00000000 35 0.40407339 8.84502680 0.00000000 0.00000000 -0.00000010 36 0.00000000 0.00000000 0.00902069 -0.16010271 0.00000000 37 0.00000000 0.00000000 -0.16010272 -0.00902069 0.00000000 38 0.72721378 9.06347302 0.00000000 0.00000000 -0.00000011 39 0.56828647 0.69028696 0.00000000 0.00000000 0.59134966 40 0.00000001 0.00000000 0.00000000 0.00000000 0.00068569 41 0.00000000 0.00000000 -0.01862962 0.33064558 0.00000000 42 0.56828630 0.69028695 0.00000000 0.00000000 -0.59134998 43 0.00000000 0.00000000 0.33064557 0.01862962 0.00000000 44 0.91468005 -0.23677159 0.00000000 0.00000000 -0.00000017 45 1.57087206 4.11566616 0.00000000 0.00000000 -0.21256263 46 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00024647 47 0.00000000 0.00000000 0.00900367 -0.15980065 0.00000000 48 1.57087212 4.11566614 0.00000000 0.00000000 0.21256208 49 0.00000000 0.00000000 -0.15980064 -0.00900367 0.00000000 50 0.82036514 1.40813021 0.00000000 0.00000000 -0.00000014 36 37 38 39 40 1 0.00000013 0.14441238 0.00000027 -0.00000003 0.00000000 2 -0.00000006 1.80329953 0.00000495 -0.00000055 0.00000000 3 -0.00000005 0.58126472 0.00000533 -0.00000060 0.00000000 4 0.00000000 -0.08061378 0.00000008 -0.00000001 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.04017767 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.69053014 7 -0.00000000 1.00392217 -0.00000001 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02740665 9 0.00000000 0.00000000 0.00000000 0.00000000 0.47103569 10 -0.00000001 -2.15499311 0.00000226 -0.00000025 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00651399 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.11195544 13 -0.00000001 -0.72000323 0.00000116 -0.00000013 0.00000000 14 0.00059385 -0.04284332 0.82000566 0.00085427 0.00000000 15 -0.68283196 -0.00000000 0.00098641 -0.94686113 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03567745 17 -0.00059381 -0.04284330 -0.82000593 -0.00085424 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.61318520 19 0.00000002 -0.52802410 0.00000015 -0.00000002 0.00000000 20 -0.00021342 -0.10852827 -0.45728475 -0.00047634 0.00000000 21 0.24544589 0.00000000 -0.00055008 0.52802659 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.02137749 23 0.00021348 -0.10852827 0.45728395 0.00047643 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.36741316 25 0.00000002 -1.53382946 0.00000015 -0.00000002 0.00000000 26 0.00000013 0.14441238 -0.00000027 0.00000003 0.00000000 27 -0.00000006 1.80329953 -0.00000495 0.00000055 0.00000000 28 -0.00000005 0.58126472 -0.00000533 0.00000060 0.00000000 29 0.00000000 -0.08061378 -0.00000008 0.00000001 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.04017767 31 0.00000000 0.00000000 0.00000000 0.00000000 -0.69053014 32 0.00000000 -1.00392217 -0.00000001 0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02740665 34 0.00000000 0.00000000 0.00000000 0.00000000 0.47103570 35 0.00000001 2.15499311 0.00000226 -0.00000025 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00651399 37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11195544 38 0.00000001 0.72000323 0.00000116 -0.00000013 0.00000000 39 0.00059385 -0.04284332 -0.82000566 -0.00085427 0.00000000 40 -0.68283196 -0.00000000 -0.00098641 0.94686113 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.03567745 42 -0.00059381 -0.04284330 0.82000593 0.00085424 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -0.61318520 44 0.00000002 -0.52802410 -0.00000015 0.00000002 0.00000000 45 -0.00021342 -0.10852827 0.45728475 0.00047634 0.00000000 46 0.24544589 0.00000000 0.00055008 -0.52802659 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.02137749 48 0.00021348 -0.10852827 -0.45728395 -0.00047643 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 0.36741316 50 0.00000002 -1.53382946 -0.00000015 0.00000002 0.00000000 41 42 43 44 45 1 0.00000000 0.00000000 0.00000000 -4.02047517 -4.87466363 2 0.00000000 0.00000000 0.00000000 -19.99368518 3.94210360 3 0.00000000 0.00000000 0.00000000 -10.52680161 1.97141733 4 0.00000000 0.00000000 0.00000000 -0.73531638 -0.16122581 5 -0.69053014 0.03384036 -0.58371254 0.00000000 0.00000000 6 -0.04017767 -0.58371258 -0.03384035 0.00000000 0.00000000 7 0.00000000 0.00000000 0.00000000 0.25100127 -0.10308557 8 0.47103570 -0.18765293 3.23682684 0.00000000 0.00000000 9 0.02740665 3.23682687 0.18765293 0.00000000 0.00000000 10 0.00000000 0.00000000 0.00000000 -9.96348796 0.69638787 11 -0.11195544 -0.04226235 0.72898359 0.00000000 0.00000000 12 -0.00651399 0.72898360 0.04226235 0.00000000 0.00000000 13 0.00000000 0.00000000 0.00000000 -2.85114991 0.37212342 14 0.00000000 0.00000000 0.00000000 0.01204535 -1.77951126 15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000 16 0.61318519 -0.05969711 1.02971598 0.00000000 0.00000000 17 0.00000000 0.00000000 0.00000000 0.01204516 -1.77951121 18 0.03567745 1.02971594 0.05969711 0.00000000 0.00000000 19 0.00000000 0.00000000 0.00000000 -1.65883192 -1.20322097 20 0.00000000 0.00000000 0.00000000 0.26630839 -1.37936974 21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000 22 -0.36741314 -0.05815146 1.00305503 0.00000000 0.00000000 23 0.00000000 0.00000000 0.00000000 0.26630851 -1.37936975 24 -0.02137749 1.00305504 0.05815146 0.00000000 0.00000000 25 0.00000000 0.00000000 0.00000000 -1.75288603 -0.88057610 26 0.00000000 0.00000000 0.00000000 4.02047517 -4.87466363 27 0.00000000 0.00000000 0.00000000 19.99368518 3.94210360 28 0.00000000 0.00000000 0.00000000 10.52680161 1.97141733 29 0.00000000 0.00000000 0.00000000 0.73531638 -0.16122581 30 -0.69053014 -0.03384036 0.58371254 0.00000000 0.00000000 31 -0.04017767 0.58371258 0.03384035 0.00000000 0.00000000 32 0.00000000 0.00000000 0.00000000 0.25100127 0.10308557 33 0.47103570 0.18765293 -3.23682684 0.00000000 0.00000000 34 0.02740665 -3.23682687 -0.18765293 0.00000000 0.00000000 35 0.00000000 0.00000000 0.00000000 -9.96348796 -0.69638787 36 -0.11195544 0.04226235 -0.72898359 0.00000000 0.00000000 37 -0.00651399 -0.72898360 -0.04226235 0.00000000 0.00000000 38 0.00000000 0.00000000 0.00000000 -2.85114991 -0.37212342 39 0.00000000 0.00000000 0.00000000 -0.01204535 -1.77951126 40 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000 41 -0.61318519 -0.05969711 1.02971598 0.00000000 0.00000000 42 0.00000000 0.00000000 0.00000000 -0.01204516 -1.77951121 43 -0.03567745 1.02971594 0.05969711 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 1.65883192 -1.20322097 45 0.00000000 0.00000000 0.00000000 -0.26630839 -1.37936974 46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000 47 0.36741314 -0.05815146 1.00305503 0.00000000 0.00000000 48 0.00000000 0.00000000 0.00000000 -0.26630851 -1.37936975 49 0.02137749 1.00305504 0.05815146 0.00000000 0.00000000 50 0.00000000 0.00000000 0.00000000 1.75288603 -0.88057610 46 47 48 49 50 1 0.00000000 0.00000000 2.63739795 -5.76951294 14.46210502 2 0.00000000 0.00000000 -18.58661230 0.12438832 9.69695615 3 0.00000000 0.00000000 -30.68726330 0.26090687 -4.20921507 4 0.00000000 0.00000000 0.36020438 -0.03300167 0.64496497 5 0.06337785 1.12882884 0.00000000 0.00000000 0.00000000 6 -1.12882882 0.06337785 0.00000000 0.00000000 0.00000000 7 0.00000000 0.00000000 -0.37833919 -0.17068372 3.00940641 8 -0.00784329 -0.13969766 0.00000000 0.00000000 0.00000000 9 0.13969764 -0.00784329 0.00000000 0.00000000 0.00000000 10 0.00000000 0.00000000 -7.06928226 1.06341140 6.06035771 11 -0.02690709 -0.47924471 0.00000000 0.00000000 0.00000000 12 0.47924472 -0.02690709 0.00000000 0.00000000 0.00000000 13 0.00000000 0.00000000 -5.87913572 0.00890378 -0.22447895 14 0.00000000 0.00000000 1.77267245 -0.43357217 0.83306784 15 0.00000000 0.00000000 0.00000001 -0.00000000 0.00000000 16 0.07194384 1.28139844 0.00000000 0.00000000 0.00000000 17 0.00000000 0.00000000 1.77267234 -0.43357216 0.83306783 18 -1.28139848 0.07194384 0.00000000 0.00000000 0.00000000 19 0.00000000 0.00000000 0.65604843 1.25953430 3.59736077 20 0.00000000 0.00000000 3.23123066 -0.16096935 0.99676880 21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 22 -0.01793950 -0.31952209 0.00000000 0.00000000 0.00000000 23 0.00000000 0.00000000 3.23123070 -0.16096936 0.99676880 24 0.31952209 -0.01793950 0.00000000 0.00000000 0.00000000 25 0.00000000 0.00000000 1.35422168 0.12295037 1.84144232 26 0.00000000 0.00000000 -2.63739795 -5.76951294 -14.46210502 27 0.00000000 0.00000000 18.58661230 0.12438832 -9.69695615 28 0.00000000 0.00000000 30.68726330 0.26090687 4.20921507 29 0.00000000 0.00000000 -0.36020438 -0.03300167 -0.64496497 30 -0.06337785 -1.12882884 0.00000000 0.00000000 0.00000000 31 1.12882882 -0.06337785 0.00000000 0.00000000 0.00000000 32 0.00000000 0.00000000 -0.37833919 0.17068372 3.00940641 33 0.00784329 0.13969766 0.00000000 0.00000000 0.00000000 34 -0.13969764 0.00784329 0.00000000 0.00000000 0.00000000 35 0.00000000 0.00000000 -7.06928226 -1.06341140 6.06035771 36 0.02690709 0.47924471 0.00000000 0.00000000 0.00000000 37 -0.47924472 0.02690709 0.00000000 0.00000000 0.00000000 38 0.00000000 0.00000000 -5.87913572 -0.00890378 -0.22447895 39 0.00000000 0.00000000 -1.77267245 -0.43357217 -0.83306784 40 0.00000000 0.00000000 -0.00000001 -0.00000000 -0.00000000 41 0.07194384 1.28139844 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77267234 -0.43357216 -0.83306783 43 -1.28139848 0.07194384 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.65604843 1.25953430 -3.59736077 45 0.00000000 0.00000000 -3.23123066 -0.16096935 -0.99676880 46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 47 -0.01793950 -0.31952209 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.23123070 -0.16096936 -0.99676880 49 0.31952209 -0.01793950 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35422168 0.12295037 -1.84144232 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.40766294 2 -0.01220680 3 0.00121331 4 0.07371178 5 0.08974343 6 0.08974357 7 0.18129435 8 0.21512201 9 0.21512208 10 0.23466175 11 0.29628641 12 0.40729248 13 0.61076653 14 0.61076654 15 0.66210624 16 0.69438997 17 0.69439018 18 0.72668950 19 0.72668952 20 0.80525894 21 0.87610922 22 0.89151924 23 0.89151933 24 0.90265959 25 0.90265962 26 1.06698089 27 1.56202419 28 1.68635526 29 1.68635539 30 2.07749277 31 2.57291868 32 2.73689671 33 3.20209854 34 3.20209878 35 3.22801469 36 3.22801586 37 3.86356407 38 4.02415859 39 4.02416068 40 4.03357014 41 4.03357027 42 4.11916889 43 4.11916900 44 4.76014535 45 5.14175878 46 5.34281642 47 5.34281670 48 5.35081794 49 5.58513134 50 9.49046116 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.1034379809 au GIC Ensemble energy: -1.0708735092 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1360556449 au Kinetic energy state 2: 0.2999185330 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6414044304 au Potential energy state 2: -1.0943828303 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3167781534 au Hartree energy state 2: 0.3723760705 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5756947295 au Exchange energy state 2: 0.0070564566 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0912924291 au Correlation energy state 2: -0.0325546777 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0085268433 au c ensemble derivative state 1: -0.0004299717 au xc ensemble derivative state 1: 0.0080968716 au x ensemble derivative state 2: -0.1620100222 au c ensemble derivative state 2: 0.0081694620 au xc ensemble derivative state 2: -0.1538405602 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1331752048 au Individual energy state 2: 0.1128587062 au ------------------------------------------------- Excitation energy 1 -> 2: 1.2460339110 au x energy contribution : 0.5827511861 au c energy contribution : 0.0587377514 au xc energy contribution : 0.6414889375 au x ensemble derivative : -0.1705368654 au c ensemble derivative : 0.0085994336 au xc ensemble derivative : -0.1619374318 au ------------------------------------------------- Excitation energy 1 -> 2: 33.9063097454 eV x energy contribution : 15.8574674794 eV c energy contribution : 1.5983356271 eV xc energy contribution : 17.4558031065 eV x ensemble derivative : -4.6405444757 eV c ensemble derivative : 0.2340025086 eV xc ensemble derivative : -4.4065419671 eV ------------------------------------------------- Total CPU time for GOC-RKS = 74.926 seconds