~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: Two-electron integrals were not saved to disk in a previous run. If the 4-index transformation takes time, you may consider killing this job and running qp_run four_idx_transform triazine_opt as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 19/06/2021 04:31:05 =============== Quantum Package =============== Git Commit: Merge branch 'master' into dev Git Date : Sat Jun 19 00:36:08 2021 +0200 Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 EZFIO Dir : triazine_opt Task server running : tcp://10.131.10.87:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000301 s ] [ CPU TIME: 0.040198 s ] <<<<< .. * mo_num 99 MO map initialized: 12253725 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018841 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.088924 s ] [ CPU TIME: 2.117561 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.018997 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.177257 s ] [ CPU TIME: 13.334302 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018997 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.253164 s ] [ CPU TIME: 22.968016 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.018997 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.285781 s ] [ CPU TIME: 27.112036 s ] <<<<< .. AO map initialized : 15487395 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.292173 s ] [ CPU TIME: 27.915856 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.292946 s ] [ CPU TIME: 28.015699 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.298267 s ] [ CPU TIME: 28.662587 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.299128 s ] [ CPU TIME: 28.772777 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019333 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.489398 s ] [ CPU TIME: 52.888590 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.593574 s ] [ CPU TIME: 66.053571 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.594968 s ] [ CPU TIME: 66.231439 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019558 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.856572 s ] [ CPU TIME: 99.440012 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.022038 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.003185 s ] [ CPU TIME: 113.139913 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022247 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.019051 s ] [ CPU TIME: 115.160217 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.022327 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.222030 s ] [ CPU TIME: 140.939500 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.022339 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.308766 s ] [ CPU TIME: 151.956807 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022362 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.460300 s ] [ CPU TIME: 171.196366 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 -1.118759 -0.645916 C 6.000000 0.000000 0.000000 1.291831 C 6.000000 0.000000 1.118759 -0.645916 N 7.000000 0.000000 -1.188663 0.686275 N 7.000000 0.000000 1.188663 0.686275 N 7.000000 0.000000 0.000000 -1.372550 H 1.000000 0.000000 2.054778 -1.186327 H 1.000000 0.000000 -2.054778 -1.186327 H 1.000000 0.000000 0.000000 2.372653 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0808 Angstrom Sorting the map AO integrals provided: Size of AO map : 93.1132259368896 MB Number of AO integrals : 8083149 cpu time : 454.755706000000 s wall time : 3.78933906555176 s ( x 120.009241224705 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.136841 GB ] [ VIRT MEM : 8.969170 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.076643 s ] [ CPU TIME: 481.909263 s ] <<<<< .. Read mo_coef Buffers : 34.05917 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.904850 GB ] [ VIRT MEM : 11.863194 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.370315 s ] [ CPU TIME: 503.242546 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.904850 GB ] [ VIRT MEM : 11.863194 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.371232 s ] [ CPU TIME: 503.362739 s ] <<<<< .. 66.66666 % in 3.09777402877808 s 233.725643157959 MB Molecular integrals provided: Size of MO map 233.725566864014 MB Number of MO integrals: 12252258 cpu time : 379.510125000000 s wall time : 4.08944106101990 s ( x 92.8024439861596 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.032951 GB ] [ VIRT MEM : 9.897255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.195572 s ] [ CPU TIME: 865.302284 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 1.032951 GB ] [ VIRT MEM : 9.897255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.197457 s ] [ CPU TIME: 865.543140 s ] <<<<< .. * mo_label MCSCF * Number of determinants 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 1.032951 GB ] [ VIRT MEM : 9.897255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.210642 s ] [ CPU TIME: 867.217857 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.032951 GB ] [ VIRT MEM : 9.897255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.211657 s ] [ CPU TIME: 867.346959 s ] <<<<< .. * Dimension of the psi arrays 163840 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 1.037811 GB ] [ VIRT MEM : 9.902149 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.219528 s ] [ CPU TIME: 868.350223 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 1.039059 GB ] [ VIRT MEM : 9.903381 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.237629 s ] [ CPU TIME: 870.650429 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.039059 GB ] [ VIRT MEM : 9.903381 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.246410 s ] [ CPU TIME: 871.766561 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.894199 GB ] [ VIRT MEM : 11.792854 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.476018 s ] [ CPU TIME: 900.274288 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.894199 GB ] [ VIRT MEM : 11.792854 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.477056 s ] [ CPU TIME: 900.379621 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.894199 GB ] [ VIRT MEM : 11.792854 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.490027 s ] [ CPU TIME: 901.647750 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.905415 GB ] [ VIRT MEM : 11.848339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.960222 s ] [ CPU TIME: 952.095930 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.905415 GB ] [ VIRT MEM : 11.848339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.963973 s ] [ CPU TIME: 952.096349 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.906700 GB ] [ VIRT MEM : 11.848339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.071199 s ] [ CPU TIME: 965.791074 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.906700 GB ] [ VIRT MEM : 11.848339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.072210 s ] [ CPU TIME: 965.921789 s ] <<<<< .. .. >>>>> [ RES MEM : 1.906700 GB ] [ VIRT MEM : 11.848339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.072479 s ] [ CPU TIME: 965.959985 s ] <<<<< .. * Nuclear repulsion energy 212.1077264149157 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.906700 GB ] [ VIRT MEM : 11.848339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.073282 s ] [ CPU TIME: 966.060655 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.915413 GB ] [ VIRT MEM : 11.856930 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.090187 s ] [ CPU TIME: 968.215663 s ] <<<<< .. .. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.857063 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.324165 s ] [ CPU TIME: 997.919466 s ] <<<<< .. .. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.325143 s ] [ CPU TIME: 998.044482 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.326034 s ] [ CPU TIME: 998.159972 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.327038 s ] [ CPU TIME: 998.286760 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.327936 s ] [ CPU TIME: 998.402279 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.328774 s ] [ CPU TIME: 998.507866 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.329584 s ] [ CPU TIME: 998.612474 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.330338 s ] [ CPU TIME: 998.707893 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.331254 s ] [ CPU TIME: 998.824523 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.332247 s ] [ CPU TIME: 998.951246 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: csf_based ] <<<<< .. .. >>>>> [ RES MEM : 1.947479 GB ] [ VIRT MEM : 11.905960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.346602 s ] [ CPU TIME: 1000.714581 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.947479 GB ] [ VIRT MEM : 11.905960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.347461 s ] [ CPU TIME: 1000.825120 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.947479 GB ] [ VIRT MEM : 11.905960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.362778 s ] [ CPU TIME: 1002.770584 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.947826 GB ] [ VIRT MEM : 11.905960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.369602 s ] [ CPU TIME: 1003.638033 s ] <<<<< .. * Energy of state 1 -278.7134960325338 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.947918 GB ] [ VIRT MEM : 11.906155 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.924489 s ] [ CPU TIME: 1057.789516 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.947918 GB ] [ VIRT MEM : 11.906155 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.925475 s ] [ CPU TIME: 1057.917055 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.947918 GB ] [ VIRT MEM : 11.906155 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.929553 s ] [ CPU TIME: 1058.435487 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.947918 GB ] [ VIRT MEM : 11.906155 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.933426 s ] [ CPU TIME: 1058.928433 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ RES MEM : 1.948818 GB ] [ VIRT MEM : 11.920860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.934196 s ] [ CPU TIME: 1059.025975 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 1.949024 GB ] [ VIRT MEM : 11.925850 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.935324 s ] [ CPU TIME: 1059.171130 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.7134960325338 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of active MOs 93 Active MOs: 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.954533 GB ] [ VIRT MEM : 11.932957 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.988549 s ] [ CPU TIME: 1064.268907 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 1.954750 GB ] [ VIRT MEM : 11.932957 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.102156 s ] [ CPU TIME: 1078.804695 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 1.954750 GB ] [ VIRT MEM : 11.932957 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.140499 s ] [ CPU TIME: 1083.678145 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 1.954750 GB ] [ VIRT MEM : 11.932957 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.150080 s ] [ CPU TIME: 1084.895365 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 1.954750 GB ] [ VIRT MEM : 11.932957 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.153897 s ] [ CPU TIME: 1085.377483 s ] <<<<< .. Overlap of perturbed states: 0.465612118929875 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio -0.5268938537665034E-02 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.71349603 # PT2 -1.06911209 0.00000000 # rPT2 -0.72946455 0.00000000 # # E+PT2 -279.78260812 0.00000000 # E+rPT2 -279.44296058 0.00000000 # ============ ============================= N_det = 1 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -278.713496032534 Variance = 2.93692372018365 +/- 0.000000000000000E+000 PT norm = 0.682357764614630 +/- 0.000000000000000E+000 PT2 = -1.06911208775513 +/- 0.000000000000000E+000 rPT2 = -0.729464552009674 +/- 0.000000000000000E+000 E+PT2 = -279.782608120289 +/- 0.000000000000000E+000 E+rPT2 = -279.442960584544 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.954964 GB ] [ VIRT MEM : 11.932957 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.643006 s ] [ CPU TIME: 1086.123657 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 212.107726414916 Ven = -1076.13746159216 Vee = 306.777505777507 Vecp = 0.000000000000000E+000 T = 278.538733367206 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.968884 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.785966 s ] [ CPU TIME: 1104.207777 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.968887 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.793322 s ] [ CPU TIME: 1105.139016 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.968887 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.799411 s ] [ CPU TIME: 1105.904492 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.968887 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.897759 s ] [ CPU TIME: 1118.370560 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.969921 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.923756 s ] [ CPU TIME: 1121.671243 s ] <<<<< .. * Energy of state 1 -278.7765574014262 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.970142 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.976894 s ] [ CPU TIME: 1128.429790 s ] <<<<< .. * Number of generators 5 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 5 * Number of unique alpha determinants 5 .. >>>>> [ RES MEM : 1.970142 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.977313 s ] [ CPU TIME: 1128.486923 s ] <<<<< .. * Number of selectors 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.7765574014262 * Estimated memory/thread (Gb) 0.7450580596923828E-06 Overlap of perturbed states: 0.351959058152609 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7977302245812178E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.77655740 # PT2 -0.92385309 0.00000000 # rPT2 -0.68334398 0.00000000 # # E+PT2 -279.70041049 0.00000000 # E+rPT2 -279.45990138 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -278.776557401426 Variance = 2.77310584296514 +/- 0.000000000000000E+000 PT norm = 0.593261374229445 +/- 0.000000000000000E+000 PT2 = -0.923853088278001 +/- 0.000000000000000E+000 rPT2 = -0.683343983463822 +/- 0.000000000000000E+000 E+PT2 = -279.700410489704 +/- 0.000000000000000E+000 E+rPT2 = -279.459901384890 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.28714180841 Vee = 306.730280285066 Vecp = 0.000000000000000E+000 T = 278.672577707000 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7295 -279.71090423 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.981949 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.961980 s ] [ CPU TIME: 1223.976469 s ] <<<<< .. * Energy of state 1 -278.8367937964939 * S^2 of state 1 0.000000000000000 * Saved determinants 10 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.982113 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.434324 s ] [ CPU TIME: 1283.959911 s ] <<<<< .. * Number of generators 10 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 10 * Number of unique alpha determinants 10 .. >>>>> [ RES MEM : 1.982113 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.434705 s ] [ CPU TIME: 1284.011003 s ] <<<<< .. * Number of selectors 10 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.8367937964939 * Estimated memory/thread (Gb) 0.1490116119384766E-05 Overlap of perturbed states: 0.297295138329114 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1594509286272086 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.83679380 # PT2 -0.81705198 0.00000000 # rPT2 -0.62981195 0.00000000 # # E+PT2 -279.65384578 0.00000000 # E+rPT2 -279.46660575 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -278.836793796494 Variance = 2.57444120101513 +/- 0.000000000000000E+000 PT norm = 0.545247777005201 +/- 0.000000000000000E+000 PT2 = -0.817051980653816 +/- 0.000000000000000E+000 rPT2 = -0.629811949889953 +/- 0.000000000000000E+000 E+PT2 = -279.653845777148 +/- 0.000000000000000E+000 E+rPT2 = -279.466605746384 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.33845740044 Vee = 306.635673322298 Vecp = 0.000000000000000E+000 T = 278.758263866732 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6833 -279.54548351 -0.7295 -279.61601610 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.983150 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.670473 s ] [ CPU TIME: 1387.964857 s ] <<<<< .. * Energy of state 1 -278.8962105554181 * S^2 of state 1 0.1551129496994851E-01 * Saved determinants 20 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.983231 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.173614 s ] [ CPU TIME: 1450.886870 s ] <<<<< .. * Number of generators 20 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 16 * Number of unique alpha determinants 16 .. >>>>> [ RES MEM : 1.983231 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.174002 s ] [ CPU TIME: 1450.940796 s ] <<<<< .. * Number of selectors 20 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.8962105554181 * Estimated memory/thread (Gb) 0.2980232238769531E-05 Overlap of perturbed states: 0.247575264819030 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2374042804358663 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.89621056 # PT2 -0.71690476 0.00000000 # rPT2 -0.57463848 0.00000000 # # E+PT2 -279.61311532 0.00000000 # E+rPT2 -279.47084904 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 1.551129496994851E-002 E = -278.896210555418 Variance = 2.38286469986496 +/- 0.000000000000000E+000 PT norm = 0.497569356792628 +/- 0.000000000000000E+000 PT2 = -0.716904759680355 +/- 0.000000000000000E+000 rPT2 = -0.574638484664368 +/- 0.000000000000000E+000 E+PT2 = -279.613115315098 +/- 0.000000000000000E+000 E+rPT2 = -279.470849040082 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.34986052845 Vee = 306.526886930683 Vecp = 0.000000000000000E+000 T = 278.819036627433 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6298 -279.51504347 -0.6833 -279.52908169 -0.7295 -279.57253143 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.988403 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.828190 s ] [ CPU TIME: 1505.161321 s ] <<<<< .. * Energy of state 1 -278.9549361533777 * S^2 of state 1 0.5681026174864892E-01 * Saved determinants 40 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.988449 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.883552 s ] [ CPU TIME: 1512.188311 s ] <<<<< .. * Number of generators 40 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 20 * Number of unique alpha determinants 20 .. >>>>> [ RES MEM : 1.988449 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.883919 s ] [ CPU TIME: 1512.241422 s ] <<<<< .. * Number of selectors 40 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.9549361533777 * Estimated memory/thread (Gb) 0.5960464477539062E-05 Overlap of perturbed states: 0.200779060509998 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3137168543429623 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.95493615 # PT2 -0.62417398 0.00000000 # rPT2 -0.51980752 0.00000000 # # E+PT2 -279.57911013 0.00000000 # E+rPT2 -279.47474367 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 5.681026174864892E-002 E = -278.954936153378 Variance = 2.21191920546755 +/- 0.000000000000000E+000 PT norm = 0.448083765059613 +/- 0.000000000000000E+000 PT2 = -0.624173981093559 +/- 0.000000000000000E+000 rPT2 = -0.519807516320661 +/- 0.000000000000000E+000 E+PT2 = -279.579110134471 +/- 0.000000000000000E+000 E+rPT2 = -279.474743669698 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.34957151487 Vee = 306.427794568115 Vecp = 0.000000000000000E+000 T = 278.859114378463 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5746 -279.51166546 -0.6298 -279.51325370 -0.6833 -279.52176210 -0.7295 -279.55039714 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.992970 GB ] [ VIRT MEM : 11.979973 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.740383 s ] [ CPU TIME: 1594.386859 s ] <<<<< .. * Energy of state 1 -279.0093126458685 * S^2 of state 1 0.4505626911441844E-01 * Saved determinants 80 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.993160 GB ] [ VIRT MEM : 11.980156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.008706 s ] [ CPU TIME: 1628.416529 s ] <<<<< .. * Number of generators 80 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 43 * Number of unique alpha determinants 43 .. >>>>> [ RES MEM : 1.993160 GB ] [ VIRT MEM : 11.980156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.009187 s ] [ CPU TIME: 1628.478474 s ] <<<<< .. * Number of selectors 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -279.0093126458685 * Estimated memory/thread (Gb) 0.1192092895507812E-04 Overlap of perturbed states: 0.172606481320427 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3806305413336942 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.00931265 # PT2 -0.55714888 0.00000000 # rPT2 -0.47513713 0.00000000 # # E+PT2 -279.56646153 0.00000000 # E+rPT2 -279.48444978 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 4.505626911441844E-002 E = -279.009312645868 Variance = 2.04767220605130 +/- 0.000000000000000E+000 PT norm = 0.415459361815843 +/- 0.000000000000000E+000 PT2 = -0.557148881131397 +/- 0.000000000000000E+000 rPT2 = -0.475137132539139 +/- 0.000000000000000E+000 E+PT2 = -279.566461527000 +/- 0.000000000000000E+000 E+rPT2 = -279.484449778408 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.32115557205 Vee = 306.337999099334 Vecp = 0.000000000000000E+000 T = 278.866117411934 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5198 -279.58768893 -0.5746 -279.54691149 -0.6298 -279.53416522 -0.6833 -279.53354500 -0.7295 -279.55080555 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.003685 GB ] [ VIRT MEM : 11.984856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.660935 s ] [ CPU TIME: 1693.178676 s ] <<<<< .. * Energy of state 1 -279.0636526902867 * S^2 of state 1 0.3254226159251827E-01 * Saved determinants 160 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.003742 GB ] [ VIRT MEM : 11.984856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.075711 s ] [ CPU TIME: 1745.751685 s ] <<<<< .. * Number of generators 160 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 89 * Number of unique alpha determinants 89 .. >>>>> [ RES MEM : 2.003742 GB ] [ VIRT MEM : 11.984856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.076275 s ] [ CPU TIME: 1745.826703 s ] <<<<< .. * Number of selectors 160 * pt2_n_tasks_max 1 * PT2 Energy denominator -279.0636526902867 * Estimated memory/thread (Gb) 0.2384185791015625E-04 Overlap of perturbed states: 0.147178401103315 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4452541978432107 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.06365269 # PT2 -0.49500685 0.00000000 # rPT2 -0.43149946 0.00000000 # # E+PT2 -279.55865955 0.00000000 # E+rPT2 -279.49515215 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 3.254226159251827E-002 E = -279.063652690287 Variance = 1.87833432688836 +/- 0.000000000000000E+000 PT norm = 0.383638372824350 +/- 0.000000000000000E+000 PT2 = -0.495006854887738 +/- 0.000000000000000E+000 rPT2 = -0.431499455020822 +/- 0.000000000000000E+000 E+PT2 = -279.558659545174 +/- 0.000000000000000E+000 E+rPT2 = -279.495152145308 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.30132595587 Vee = 306.253535724667 Vecp = 0.000000000000000E+000 T = 278.876411125999 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4751 -279.60097963 -0.5198 -279.59464229 -0.5746 -279.56725948 -0.6298 -279.55206822 -0.6833 -279.54697782 -0.7295 -279.55699029 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.014900 GB ] [ VIRT MEM : 11.988956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.322395 s ] [ CPU TIME: 1884.457874 s ] <<<<< .. * Energy of state 1 -279.1195990306463 * S^2 of state 1 0.2140464636173605E-01 * Saved determinants 320 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.015072 GB ] [ VIRT MEM : 11.988956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.944197 s ] [ CPU TIME: 1948.100964 s ] <<<<< .. * Number of generators 320 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 147 * Number of unique alpha determinants 147 .. >>>>> [ RES MEM : 2.015072 GB ] [ VIRT MEM : 11.988956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.945014 s ] [ CPU TIME: 1948.209262 s ] <<<<< .. * Number of selectors 320 * pt2_n_tasks_max 1 * PT2 Energy denominator -279.1195990306463 * Estimated memory/thread (Gb) 0.4768371582031250E-04 Overlap of perturbed states: 0.123116033492304 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5114682094856534 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.11959903 # PT2 -0.43154577 0.00000000 # rPT2 -0.38423970 0.00000000 # # E+PT2 -279.55114480 0.00000000 # E+rPT2 -279.50383873 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 2.140464636173605E-002 E = -279.119599030646 Variance = 1.70638860450100 +/- 0.000000000000000E+000 PT norm = 0.350878944213391 +/- 0.000000000000000E+000 PT2 = -0.431545770157782 +/- 0.000000000000000E+000 rPT2 = -0.384239702122229 +/- 0.000000000000000E+000 E+PT2 = -279.551144800804 +/- 0.000000000000000E+000 E+rPT2 = -279.503838732769 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.28888771324 Vee = 306.162805016607 Vecp = 0.000000000000000E+000 T = 278.898757251068 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4315 -279.57446398 -0.4751 -279.58608881 -0.5198 -279.58795304 -0.5746 -279.57300835 -0.6298 -279.56101769 -0.6833 -279.55531439 -0.7295 -279.56133440 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.028378 GB ] [ VIRT MEM : 11.998295 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.187397 s ] [ CPU TIME: 2197.859054 s ] <<<<< .. * Energy of state 1 -279.1727910587709 * S^2 of state 1 0.1884439746731994E-01 * Saved determinants 640 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.028385 GB ] [ VIRT MEM : 11.998295 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.743343 s ] [ CPU TIME: 2268.158831 s ] <<<<< .. * Number of generators 640 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 227 * Number of unique alpha determinants 228 .. >>>>> [ RES MEM : 2.028385 GB ] [ VIRT MEM : 11.998295 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.744140 s ] [ CPU TIME: 2268.262775 s ] <<<<< .. * Number of selectors 640 * pt2_n_tasks_max 1 * PT2 Energy denominator -279.1727910587709 * Estimated memory/thread (Gb) 0.9536743164062500E-04 Overlap of perturbed states: 0.100004855746633 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5711229127172397 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.17279106 # PT2 -0.37623503 0.00000000 # rPT2 -0.34203034 0.00000000 # # E+PT2 -279.54902609 0.00000000 # E+rPT2 -279.51482140 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 1.884439746731994E-002 E = -279.172791058771 Variance = 1.57541825603275 +/- 0.000000000000000E+000 PT norm = 0.316235443533189 +/- 0.000000000000000E+000 PT2 = -0.376235031021357 +/- 0.000000000000000E+000 rPT2 = -0.342030336553365 +/- 0.000000000000000E+000 E+PT2 = -279.549026089792 +/- 0.000000000000000E+000 E+rPT2 = -279.514821395324 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.30170087802 Vee = 306.092377968677 Vecp = 0.000000000000000E+000 T = 278.928805435655 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3842 -279.60381595 -0.4315 -279.58917081 -0.4751 -279.59067608 -0.5198 -279.59053532 -0.5746 -279.57968083 -0.6298 -279.56948675 -0.6833 -279.56354911 =========== =================== * Number of unique alpha determinants 387 * Number of unique beta determinants 388 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 2.039845 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.556532 s ] [ CPU TIME: 2619.380113 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 2.040024 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.558242 s ] [ CPU TIME: 2619.600813 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 2.040024 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.562229 s ] [ CPU TIME: 2620.108297 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 2.040024 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.566080 s ] [ CPU TIME: 2620.597277 s ] <<<<< .. .. >>>>> [ RES MEM : 2.040024 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.566356 s ] [ CPU TIME: 2620.632803 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 128 * Memory(Gb) 0.3973055630922318E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -279.1727910588 0.018844 0.165E-01 1 -279.2262316011 0.018461 0.132E-03 2 -279.2265901727 0.018206 0.221E-05 3 -279.2265965375 0.018201 0.571E-07 4 -279.2265966929 0.018205 0.168E-08 5 -279.2265966980 0.018206 0.368E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.041248 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.578534 s ] [ CPU TIME: 2622.189827 s ] <<<<< .. .. >>>>> [ RES MEM : 2.041248 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.578787 s ] [ CPU TIME: 2622.224478 s ] <<<<< .. * Energy of state 1 -279.2265966979750 * S^2 of state 1 0.1820602243681171E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.041306 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.207551 s ] [ CPU TIME: 2690.381971 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 54 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.041306 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.214507 s ] [ CPU TIME: 2691.268494 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * PT2 Energy denominator -279.2265966979750 .. >>>>> [ RES MEM : 2.041306 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.217807 s ] [ CPU TIME: 2691.692652 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 54 .. >>>>> [ RES MEM : 2.041306 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.224345 s ] [ CPU TIME: 2692.525465 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 128 * Memory (Gb) 0.3396855145692825E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -279.548968 0.420E-03 1.423622 0.375E-02 0.081048 0.865E-04 1.4843 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 8.099390347841207E-002 ------- .. >>>>> [ RES MEM : 2.059307 GB ] [ VIRT MEM : 12.011765 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.149254 s ] [ CPU TIME: 2927.226964 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 54 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.059307 GB ] [ VIRT MEM : 12.011765 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.155538 s ] [ CPU TIME: 2927.672813 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6307915288463788 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.22659670 # PT2 -0.32222807 0.00023481 # rPT2 -0.29808500 0.00021722 # # E+PT2 -279.54882477 0.00023481 # E+rPT2 -279.52468170 0.00021722 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 1.820602243681171E-002 E = -279.226596697975 Variance = 1.42371867349035 +/- 1.450264882257556E-003 PT norm = 0.284594278716934 +/- 7.960191607384883E-005 PT2 = -0.322228072661740 +/- 2.348111004063808E-004 rPT2 = -0.298085004572993 +/- 2.172177841621565E-004 E+PT2 = -279.548824770637 +/- 2.348111004063808E-004 E+rPT2 = -279.524681702548 +/- 2.172177841621565E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.32628684025 Vee = 306.023759426452 Vecp = 0.000000000000000E+000 T = 278.968204300904 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3420 -279.59156502 -0.3842 -279.59701190 -0.4315 -279.59140985 -0.4751 -279.59170636 -0.5198 -279.59136829 -0.5746 -279.58353938 -0.6298 -279.57525300 =========== =================== * Number of unique alpha determinants 669 * Number of unique beta determinants 670 .. >>>>> [ RES MEM : 2.060837 GB ] [ VIRT MEM : 12.011765 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.527007 s ] [ CPU TIME: 2974.809827 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 128 * Memory(Gb) 0.7246162742376328E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -279.2265966980 0.018206 0.159E-01 1 -279.2790864843 0.015653 0.218E-03 2 -279.2796812857 0.015237 0.541E-05 3 -279.2796971641 0.015147 0.153E-06 4 -279.2796976499 0.015129 0.512E-08 5 -279.2796976656 0.015129 0.175E-09 6 -279.2796976662 0.015129 0.424E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.052853 GB ] [ VIRT MEM : 12.012016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.545426 s ] [ CPU TIME: 2977.168128 s ] <<<<< .. .. >>>>> [ RES MEM : 2.052853 GB ] [ VIRT MEM : 12.012016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.545657 s ] [ CPU TIME: 2977.203433 s ] <<<<< .. * Energy of state 1 -279.2796976661725 * S^2 of state 1 0.1512945979184776E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.052883 GB ] [ VIRT MEM : 12.012016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.101531 s ] [ CPU TIME: 3042.728811 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.052883 GB ] [ VIRT MEM : 12.012016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.107618 s ] [ CPU TIME: 3043.505991 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * PT2 Energy denominator -279.2796976661725 .. >>>>> [ RES MEM : 2.052956 GB ] [ VIRT MEM : 12.012016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.111419 s ] [ CPU TIME: 3043.993223 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 66 .. >>>>> [ RES MEM : 2.052956 GB ] [ VIRT MEM : 12.012016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.116535 s ] [ CPU TIME: 3044.646118 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 128 * Memory (Gb) 0.5852254182100296E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -279.551959 0.460E-03 1.282562 0.475E-02 0.064123 0.392E-04 2.3327 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 6.424078402920234E-002 ------- .. >>>>> [ RES MEM : 2.098454 GB ] [ VIRT MEM : 12.071606 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.135645 s ] [ CPU TIME: 3400.652718 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.098454 GB ] [ VIRT MEM : 12.071606 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.140638 s ] [ CPU TIME: 3400.665621 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6870632795678352 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.27969767 # PT2 -0.27260149 0.00027861 # rPT2 -0.25614644 0.00026179 # # E+PT2 -279.55229915 0.00027861 # E+rPT2 -279.53584411 0.00026179 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 1.512945979184776E-002 E = -279.279697666173 Variance = 1.28257131315082 +/- 2.120807882377865E-003 PT norm = 0.253457657270800 +/- 8.511996049974784E-005 PT2 = -0.272601487883297 +/- 2.786126163212128E-004 rPT2 = -0.256146439766414 +/- 2.617947183591189E-004 E+PT2 = -279.552299154056 +/- 2.786126163212128E-004 E+rPT2 = -279.535844105939 +/- 2.617947183591189E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.33925680594 Vee = 305.953208001126 Vecp = 0.000000000000000E+000 T = 278.998624723730 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2981 -279.60402026 -0.3420 -279.59819632 -0.3842 -279.59892334 -0.4315 -279.59489124 -0.4751 -279.59427022 -0.5198 -279.59352359 -0.5746 -279.58741480 =========== =================== * Number of unique alpha determinants 1174 * Number of unique beta determinants 1174 .. >>>>> [ RES MEM : 2.103268 GB ] [ VIRT MEM : 12.071606 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.547836 s ] [ CPU TIME: 3452.300596 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 128 * Memory(Gb) 0.1347744092345238E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -279.2796976662 0.015129 0.135E-01 1 -279.3274513356 0.015628 0.186E-03 2 -279.3279857884 0.015633 0.515E-05 3 -279.3280006287 0.015661 0.167E-06 4 -279.3280011219 0.015659 0.540E-08 5 -279.3280011390 0.015661 0.211E-09 6 -279.3280011396 0.015662 0.768E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.108799 GB ] [ VIRT MEM : 12.071606 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.581349 s ] [ CPU TIME: 3456.590339 s ] <<<<< .. .. >>>>> [ RES MEM : 2.107655 GB ] [ VIRT MEM : 12.067699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.581813 s ] [ CPU TIME: 3456.652977 s ] <<<<< .. * Energy of state 1 -279.3280011396164 * S^2 of state 1 0.1566169147378636E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.107834 GB ] [ VIRT MEM : 12.067699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.241869 s ] [ CPU TIME: 3526.388510 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 78 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.107872 GB ] [ VIRT MEM : 12.067699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.247831 s ] [ CPU TIME: 3527.149890 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * PT2 Energy denominator -279.3280011396164 .. >>>>> [ RES MEM : 2.108353 GB ] [ VIRT MEM : 12.067699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.251324 s ] [ CPU TIME: 3527.598265 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 78 .. >>>>> [ RES MEM : 2.108353 GB ] [ VIRT MEM : 12.067699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.255573 s ] [ CPU TIME: 3528.140358 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 128 * Memory (Gb) 0.1076301649212837 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -279.560485 0.514E-03 1.161823 0.290E-02 0.051294 0.102E-03 4.1654 22 -279.559971 0.145E-03 1.161520 0.156E-02 0.051140 0.229E-04 5.1973 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.115310025045022E-002 ------- .. >>>>> [ RES MEM : 2.209240 GB ] [ VIRT MEM : 12.165585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.046802 s ] [ CPU TIME: 4251.546114 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 78 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.209240 GB ] [ VIRT MEM : 12.165585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.051723 s ] [ CPU TIME: 4251.756540 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7345573438609710 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.32800114 # PT2 -0.23196685 0.00015280 # rPT2 -0.22067846 0.00014537 # # E+PT2 -279.55996799 0.00015280 # E+rPT2 -279.54867960 0.00014537 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 1.566169147378636E-002 E = -279.328001139616 Variance = 1.16101114019404 +/- 1.410980510406036E-003 PT norm = 0.226170511451980 +/- 4.907120204532606E-005 PT2 = -0.231966850081047 +/- 1.528016189739702E-004 rPT2 = -0.220678462562474 +/- 1.453657121284838E-004 E+PT2 = -279.559967989697 +/- 1.528016189739702E-004 E+rPT2 = -279.548679602179 +/- 1.453657121284838E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.34539680636 Vee = 305.885579546537 Vecp = 0.000000000000000E+000 T = 279.024089705291 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2561 -279.62854087 -0.2981 -279.61614078 -0.3420 -279.60815114 -0.3842 -279.60580013 -0.4315 -279.60135967 -0.4751 -279.59963062 -0.5198 -279.59816759 =========== =================== * Number of unique alpha determinants 2212 * Number of unique beta determinants 2212 .. >>>>> [ RES MEM : 2.210445 GB ] [ VIRT MEM : 12.165585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.369143 s ] [ CPU TIME: 4292.007406 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 128 * Memory(Gb) 0.2609746530652046E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -279.3280011396 0.015662 0.117E-01 1 -279.3722542274 0.012530 0.156E-03 2 -279.3727691500 0.012357 0.603E-05 3 -279.3727874523 0.012313 0.300E-06 4 -279.3727884338 0.012287 0.140E-07 5 -279.3727884807 0.012285 0.693E-09 6 -279.3727884830 0.012284 0.382E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.217419 GB ] [ VIRT MEM : 12.175373 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.433203 s ] [ CPU TIME: 4300.205750 s ] <<<<< .. .. >>>>> [ RES MEM : 2.215042 GB ] [ VIRT MEM : 12.170479 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.433860 s ] [ CPU TIME: 4300.295184 s ] <<<<< .. * Energy of state 1 -279.3727884829530 * S^2 of state 1 0.1228428591502383E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.215363 GB ] [ VIRT MEM : 12.170479 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.031594 s ] [ CPU TIME: 4348.895215 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 86 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.210468 GB ] [ VIRT MEM : 12.165585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.038911 s ] [ CPU TIME: 4349.830700 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * PT2 Energy denominator -279.3727884829530 .. >>>>> [ RES MEM : 2.210041 GB ] [ VIRT MEM : 12.161678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.044904 s ] [ CPU TIME: 4350.599615 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 86 .. >>>>> [ RES MEM : 2.210041 GB ] [ VIRT MEM : 12.161678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.048394 s ] [ CPU TIME: 4351.047248 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * Number of tasks 10536 * Number of fragmented tasks 296 * Number of threads for PT2 128 * Memory (Gb) 0.2059112519025803 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -279.567235 0.666E-03 1.034320 0.508E-02 0.040160 0.121E-03 4.1368 14 -279.567841 0.395E-03 1.040313 0.323E-02 0.040216 0.518E-04 5.3804 20 -279.567899 0.267E-03 1.040703 0.225E-02 0.040228 0.379E-04 6.4888 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.024497920479055E-002 ------- .. >>>>> [ RES MEM : 2.442474 GB ] [ VIRT MEM : 12.384792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.080799 s ] [ CPU TIME: 5238.053428 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 86 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.442474 GB ] [ VIRT MEM : 12.384792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.084095 s ] [ CPU TIME: 5238.215487 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7774358113085251 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.37278848 # PT2 -0.19519945 0.00021857 # rPT2 -0.18764758 0.00021012 # # E+PT2 -279.56798793 0.00021857 # E+rPT2 -279.56043606 0.00021012 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 1.228428591502383E-002 E = -279.372788482953 Variance = 1.04118029551770 +/- 1.859084850247082E-003 PT norm = 0.200611513141172 +/- 7.489792110531848E-005 PT2 = -0.195199450252974 +/- 2.185717842555375E-004 rPT2 = -0.187647577402578 +/- 2.101156829640490E-004 E+PT2 = -279.567987933206 +/- 2.185717842555375E-004 E+rPT2 = -279.560436060356 +/- 2.101156829640490E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.38640113115 Vee = 305.842740093206 Vecp = 0.000000000000000E+000 T = 279.063146140074 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2207 -279.62722419 -0.2561 -279.62784574 -0.2981 -279.62089721 -0.3420 -279.61424568 -0.3842 -279.61116065 -0.4315 -279.60683876 -0.4751 -279.60460693 =========== =================== * Number of unique alpha determinants 4235 * Number of unique beta determinants 4235 .. >>>>> [ RES MEM : 2.444645 GB ] [ VIRT MEM : 12.384792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.996721 s ] [ CPU TIME: 5301.612510 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 128 * Memory(Gb) 0.5105932056903839E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -279.3727884830 0.012284 0.969E-02 1 -279.4113012318 0.009436 0.141E-03 2 -279.4117744578 0.009364 0.683E-05 3 -279.4117938703 0.009378 0.396E-06 4 -279.4117951066 0.009370 0.193E-07 5 -279.4117951711 0.009369 0.101E-08 6 -279.4117951746 0.009369 0.662E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.458107 GB ] [ VIRT MEM : 12.410202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.121243 s ] [ CPU TIME: 5317.542729 s ] <<<<< .. .. >>>>> [ RES MEM : 2.450798 GB ] [ VIRT MEM : 12.395050 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.122648 s ] [ CPU TIME: 5317.727388 s ] <<<<< .. * Energy of state 1 -279.4117951745737 * S^2 of state 1 0.9369072337436623E-02 * Saved determinants 20480 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.440521 GB ] [ VIRT MEM : 12.388702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48.004636 s ] [ CPU TIME: 5399.416912 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 95 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.439575 GB ] [ VIRT MEM : 12.384792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48.013517 s ] [ CPU TIME: 5400.552106 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * PT2 Energy denominator -279.4117951745737 .. >>>>> [ RES MEM : 2.443512 GB ] [ VIRT MEM : 12.390800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48.021093 s ] [ CPU TIME: 5401.522390 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 95 .. >>>>> [ RES MEM : 2.440163 GB ] [ VIRT MEM : 12.387257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48.024177 s ] [ CPU TIME: 5401.913907 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * Number of tasks 21124 * Number of fragmented tasks 322 * Number of threads for PT2 128 * Memory (Gb) 0.4024068996310234 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -279.575881 0.541E-03 0.934150 0.684E-02 0.031477 0.117E-03 5.4859 12 -279.576037 0.486E-03 0.933849 0.332E-02 0.031515 0.795E-04 6.8210 18 -279.575829 0.319E-03 0.932305 0.245E-02 0.031480 0.479E-04 8.0212 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.149800924395327E-002 ------- .. >>>>> [ RES MEM : 2.798531 GB ] [ VIRT MEM : 12.727352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56.732081 s ] [ CPU TIME: 6495.352878 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 95 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.798531 GB ] [ VIRT MEM : 12.727352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56.734423 s ] [ CPU TIME: 6495.420624 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8135630939567220 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.41179517 # PT2 -0.16415955 0.00029156 # rPT2 -0.15914674 0.00028265 # # E+PT2 -279.57595472 0.00029156 # E+rPT2 -279.57094192 0.00028265 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 9.369072337436623E-003 E = -279.411795174574 Variance = 0.933306097421957 +/- 2.272404607419809E-003 PT norm = 0.177476785084566 +/- 1.224019120304724E-004 PT2 = -0.164159548217312 +/- 2.915570465044112E-004 rPT2 = -0.159146742646294 +/- 2.826540079491873E-004 E+PT2 = -279.575954722791 +/- 2.915570465044112E-004 E+rPT2 = -279.570941917220 +/- 2.826540079491873E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.45878157582 Vee = 305.829918196421 Vecp = 0.000000000000000E+000 T = 279.109341789907 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1876 -279.62960591 -0.2207 -279.62842759 -0.2561 -279.62833961 -0.2981 -279.62365484 -0.3420 -279.61829123 -0.3842 -279.61520212 -0.4315 -279.61121194 =========== =================== * Number of unique alpha determinants 7663 * Number of unique beta determinants 7663 .. >>>>> [ RES MEM : 2.801834 GB ] [ VIRT MEM : 12.727352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.852580 s ] [ CPU TIME: 6602.716402 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 128 * Memory(Gb) 0.9773918986320496E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -279.4117951746 0.009369 0.718E-02 1 -279.4420000011 0.006494 0.208E-03 2 -279.4424507963 0.006376 0.173E-04 3 -279.4424896558 0.006392 0.106E-05 4 -279.4424930716 0.006392 0.648E-07 5 -279.4424932738 0.006393 0.451E-08 6 -279.4424932889 0.006393 0.384E-09 7 -279.4424932901 0.006393 0.285E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.830532 GB ] [ VIRT MEM : 12.777657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.189801 s ] [ CPU TIME: 6645.871231 s ] <<<<< .. .. >>>>> [ RES MEM : 2.814098 GB ] [ VIRT MEM : 12.747375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.192375 s ] [ CPU TIME: 6646.203616 s ] <<<<< .. * Energy of state 1 -279.4424932900758 * S^2 of state 1 0.6393105576695992E-02 * Saved determinants 40960 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.814514 GB ] [ VIRT MEM : 12.747375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60.760405 s ] [ CPU TIME: 6769.863159 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.798286 GB ] [ VIRT MEM : 12.727352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60.783348 s ] [ CPU TIME: 6772.798088 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * PT2 Energy denominator -279.4424932900758 .. >>>>> [ RES MEM : 2.799202 GB ] [ VIRT MEM : 12.727352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60.796147 s ] [ CPU TIME: 6774.434066 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.799202 GB ] [ VIRT MEM : 12.727352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60.798122 s ] [ CPU TIME: 6774.688911 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * Number of tasks 47241 * Number of fragmented tasks 5210 * Number of threads for PT2 128 * Memory (Gb) 0.7953978076577186 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -279.581046 0.500E-03 0.830233 0.372E-02 0.024997 0.988E-04 5.7205 7 -279.581604 0.412E-03 0.832921 0.313E-02 0.025115 0.731E-04 7.0509 9 -279.581907 0.535E-03 0.835914 0.450E-02 0.025144 0.780E-04 8.4144 13 -279.582178 0.531E-03 0.838122 0.482E-02 0.025176 0.604E-04 9.6608 16 -279.582010 0.454E-03 0.837348 0.397E-02 0.025138 0.554E-04 10.7068 19 -279.581942 0.409E-03 0.836026 0.359E-02 0.025146 0.497E-04 11.7153 23 -279.581957 0.425E-03 0.835903 0.360E-02 0.025153 0.524E-04 12.9357 27 -279.582073 0.367E-03 0.836376 0.303E-02 0.025177 0.475E-04 14.1533 30 -279.582159 0.354E-03 0.837403 0.279E-02 0.025181 0.484E-04 15.5580 34 -279.582339 0.339E-03 0.838608 0.263E-02 0.025208 0.474E-04 16.8136 38 -279.582360 0.305E-03 0.838727 0.237E-02 0.025211 0.426E-04 17.9209 42 -279.582318 0.279E-03 0.838423 0.219E-02 0.025205 0.386E-04 18.9731 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.520387619176235E-002 ------- .. >>>>> [ RES MEM : 3.258282 GB ] [ VIRT MEM : 13.169601 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80.544805 s ] [ CPU TIME: 9276.220058 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.258282 GB ] [ VIRT MEM : 13.169601 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80.546612 s ] [ CPU TIME: 9276.289059 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8417290385477580 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.44249329 # PT2 -0.13979168 0.00026780 # rPT2 -0.13635501 0.00026121 # # E+PT2 -279.58228497 0.00026780 # E+rPT2 -279.57884830 0.00026121 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 6.393105576695992E-003 E = -279.442493290076 Variance = 0.838016135302567 +/- 2.074269956390059E-003 PT norm = 0.158757287050902 +/- 1.173686647196234E-004 PT2 = -0.139791683204430 +/- 2.677950243897437E-004 rPT2 = -0.136355008453247 +/- 2.612114825243337E-004 E+PT2 = -279.582284973280 +/- 2.677950243897437E-004 E+rPT2 = -279.578848298529 +/- 2.612114825243337E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.41951494850 Vee = 305.753484138363 Vecp = 0.000000000000000E+000 T = 279.115811105140 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1591 -279.62614942 -0.1876 -279.62795048 -0.2207 -279.62789461 -0.2561 -279.62800319 -0.2981 -279.62475749 -0.3420 -279.62051492 -0.3842 -279.61773949 =========== =================== * Number of unique alpha determinants 13801 * Number of unique beta determinants 13801 .. >>>>> [ RES MEM : 3.263683 GB ] [ VIRT MEM : 13.169601 GB ] <<<<< .. .. >>>>> [ WALL TIME: 81.291121 s ] [ CPU TIME: 9366.884038 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 81920 * Number of threads for diagonalization 128 * Memory(Gb) 0.1873301938176155 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -279.4424932901 0.006393 0.520E-02 1 -279.4662730421 0.005361 0.271E-03 2 -279.4666698760 0.005350 0.238E-04 3 -279.4667198919 0.005406 0.161E-05 4 -279.4667250405 0.005430 0.112E-06 5 -279.4667253795 0.005434 0.834E-08 6 -279.4667254064 0.005435 0.776E-09 7 -279.4667254088 0.005436 0.612E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.338997 GB ] [ VIRT MEM : 13.268734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.171035 s ] [ CPU TIME: 9478.865699 s ] <<<<< .. .. >>>>> [ RES MEM : 3.306137 GB ] [ VIRT MEM : 13.209156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.175835 s ] [ CPU TIME: 9479.483548 s ] <<<<< .. * Energy of state 1 -279.4667254087724 * S^2 of state 1 0.5435915015959424E-02 * Saved determinants 81920 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.267361 GB ] [ VIRT MEM : 13.169601 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83.392555 s ] [ CPU TIME: 9570.375390 s ] <<<<< .. * Number of generators 81918 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.267361 GB ] [ VIRT MEM : 13.169601 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83.420011 s ] [ CPU TIME: 9573.889204 s ] <<<<< .. * Number of selectors 81918 * pt2_n_tasks_max 9 * PT2 Energy denominator -279.4667254087724 .. >>>>> [ RES MEM : 3.282604 GB ] [ VIRT MEM : 13.183125 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83.455940 s ] [ CPU TIME: 9578.475662 s ] <<<<< .. * Number of generators 81918 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.282604 GB ] [ VIRT MEM : 13.183125 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83.458071 s ] [ CPU TIME: 9578.748932 s ] <<<<< .. * Number of selectors 81918 * pt2_n_tasks_max 9 * Number of tasks 96718 * Number of fragmented tasks 6308 * Number of threads for PT2 128 * Memory (Gb) 1.581379256621003 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -279.587130 0.244E-02 0.752478 0.213E-01 0.020635 0.263E-03 8.7798 4 -279.586493 0.177E-02 0.748083 0.151E-01 0.020554 0.199E-03 10.5044 5 -279.586909 0.143E-02 0.751482 0.124E-01 0.020597 0.157E-03 11.6519 6 -279.586848 0.115E-02 0.750345 0.100E-01 0.020609 0.128E-03 12.9646 7 -279.587464 0.116E-02 0.754160 0.929E-02 0.020721 0.159E-03 14.1365 8 -279.587709 0.102E-02 0.755935 0.792E-02 0.020757 0.142E-03 15.4958 10 -279.588247 0.873E-03 0.760769 0.694E-02 0.020819 0.119E-03 17.1113 12 -279.587807 0.774E-03 0.756447 0.629E-02 0.020782 0.102E-03 18.3687 14 -279.587790 0.675E-03 0.756903 0.534E-02 0.020765 0.947E-04 19.7450 18 -279.587976 0.580E-03 0.757963 0.451E-02 0.020798 0.812E-04 21.3453 20 -279.587826 0.519E-03 0.756618 0.405E-02 0.020781 0.730E-04 23.3392 24 -279.587767 0.429E-03 0.755709 0.338E-02 0.020783 0.605E-04 25.0765 27 -279.587772 0.413E-03 0.755996 0.333E-02 0.020779 0.573E-04 26.6247 29 -279.587616 0.400E-03 0.754830 0.323E-02 0.020758 0.551E-04 28.0546 31 -279.587595 0.397E-03 0.755128 0.313E-02 0.020747 0.565E-04 29.2092 33 -279.587359 0.398E-03 0.753017 0.311E-02 0.020722 0.560E-04 30.5197 35 -279.587407 0.392E-03 0.753331 0.308E-02 0.020729 0.543E-04 31.6964 39 -279.587400 0.384E-03 0.753549 0.306E-02 0.020724 0.523E-04 32.9997 41 -279.587405 0.362E-03 0.753596 0.286E-02 0.020725 0.494E-04 34.0822 43 -279.587476 0.360E-03 0.754160 0.280E-02 0.020734 0.502E-04 35.2837 47 -279.587574 0.337E-03 0.755119 0.270E-02 0.020742 0.451E-04 36.6466 50 -279.587583 0.316E-03 0.755097 0.255E-02 0.020747 0.421E-04 37.8101 53 -279.587656 0.305E-03 0.755896 0.249E-02 0.020753 0.402E-04 38.8123 56 -279.587696 0.295E-03 0.756216 0.237E-02 0.020759 0.396E-04 39.8671 61 -279.587722 0.277E-03 0.756416 0.221E-02 0.020761 0.374E-04 40.8910 65 -279.587738 0.274E-03 0.756846 0.217E-02 0.020759 0.372E-04 42.1157 69 -279.587737 0.265E-03 0.756839 0.212E-02 0.020758 0.356E-04 43.2553 74 -279.587742 0.250E-03 0.756788 0.200E-02 0.020760 0.336E-04 44.5758 78 -279.587643 0.244E-03 0.755959 0.195E-02 0.020748 0.328E-04 45.6307 82 -279.587647 0.237E-03 0.756010 0.191E-02 0.020747 0.317E-04 46.9396 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.073960179393328E-002 ------- .. >>>>> [ RES MEM : 4.484909 GB ] [ VIRT MEM : 14.470486 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.523515 s ] [ CPU TIME: 15690.953707 s ] <<<<< .. * Number of generators 81918 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.484909 GB ] [ VIRT MEM : 14.470486 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.526446 s ] [ CPU TIME: 15691.064705 s ] <<<<< .. * Number of selectors 81918 * pt2_n_tasks_max 9 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8635726958048400 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.46672541 # PT2 -0.12084663 0.00023993 # rPT2 -0.11839124 0.00023505 # # E+PT2 -279.58757204 0.00023993 # E+rPT2 -279.58511665 0.00023505 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 5.435915015959424E-003 E = -279.466725408772 Variance = 0.755320419877868 +/- 1.919357903393517E-003 PT norm = 0.144012505685907 +/- 1.114445645578123E-004 PT2 = -0.120846627662674 +/- 2.399277018249336E-004 rPT2 = -0.118391240479244 +/- 2.350528003452248E-004 E+PT2 = -279.587572036435 +/- 2.399277018249336E-004 E+rPT2 = -279.585116649252 +/- 2.350528003452248E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.41821837908 Vee = 305.699921119359 Vecp = 0.000000000000000E+000 T = 279.143845436032 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1364 -279.62642857 -0.1591 -279.62628070 -0.1876 -279.62736130 -0.2207 -279.62752486 -0.2561 -279.62770525 -0.2981 -279.62530806 -0.3420 -279.62187475 =========== =================== * Number of unique alpha determinants 24272 * Number of unique beta determinants 24271 .. >>>>> [ RES MEM : 4.498692 GB ] [ VIRT MEM : 14.470486 GB ] <<<<< .. .. >>>>> [ WALL TIME: 149.815826 s ] [ CPU TIME: 15816.478921 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 163840 * Number of threads for diagonalization 128 * Memory(Gb) 0.3570378758013248 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -279.4667254088 0.005436 0.397E-02 1 -279.4861566892 0.004976 0.290E-03 2 -279.4865145623 0.004975 0.192E-04 3 -279.4865614579 0.005045 0.173E-05 4 -279.4865672651 0.005077 0.150E-06 5 -279.4865677326 0.005083 0.138E-07 6 -279.4865677737 0.005085 0.145E-08 7 -279.4865677780 0.005086 0.131E-09 8 -279.4865677784 0.005087 0.123E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.652729 GB ] [ VIRT MEM : 14.667274 GB ] <<<<< .. .. >>>>> [ WALL TIME: 302.506455 s ] [ CPU TIME: 16254.005512 s ] <<<<< .. .. >>>>> [ RES MEM : 4.579464 GB ] [ VIRT MEM : 14.549103 GB ] <<<<< .. .. >>>>> [ WALL TIME: 302.516657 s ] [ CPU TIME: 16255.313902 s ] <<<<< .. * Energy of state 1 -279.4865677784226 * S^2 of state 1 0.5086635194773493E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.494553 GB ] [ VIRT MEM : 14.470486 GB ] <<<<< .. .. >>>>> [ WALL TIME: 306.246767 s ] [ CPU TIME: 16390.543156 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.497562 GB ] [ VIRT MEM : 14.470486 GB ] <<<<< .. .. >>>>> [ WALL TIME: 306.340730 s ] [ CPU TIME: 16402.568077 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * PT2 Energy denominator -279.4865677784226 .. >>>>> [ RES MEM : 4.519928 GB ] [ VIRT MEM : 14.491001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 306.423488 s ] [ CPU TIME: 16413.161114 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.519928 GB ] [ VIRT MEM : 14.491001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 306.426000 s ] [ CPU TIME: 16413.483194 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * Number of tasks 190354 * Number of fragmented tasks 7226 * Number of threads for PT2 128 * Memory (Gb) 3.153342361748218 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -279.591955 0.226E-02 0.679708 0.175E-01 0.017420 0.332E-03 31.6511 4 -279.591704 0.156E-02 0.676218 0.124E-01 0.017403 0.223E-03 36.3915 5 -279.591005 0.138E-02 0.672906 0.963E-02 0.017263 0.223E-03 41.0550 6 -279.590998 0.112E-02 0.673472 0.796E-02 0.017261 0.182E-03 45.1708 7 -279.591322 0.103E-02 0.675376 0.734E-02 0.017310 0.160E-03 48.6783 8 -279.591235 0.935E-03 0.674500 0.703E-02 0.017302 0.138E-03 52.7874 9 -279.591407 0.813E-03 0.675451 0.620E-02 0.017333 0.120E-03 56.8266 10 -279.591262 0.744E-03 0.674025 0.574E-02 0.017320 0.108E-03 57.9948 11 -279.591651 0.781E-03 0.677041 0.626E-02 0.017370 0.105E-03 59.2163 12 -279.592058 0.822E-03 0.680689 0.637E-02 0.017415 0.117E-03 61.5659 13 -279.592082 0.749E-03 0.680986 0.573E-02 0.017418 0.109E-03 63.1422 14 -279.592223 0.706E-03 0.681886 0.559E-02 0.017441 0.997E-04 65.4647 15 -279.592223 0.662E-03 0.682325 0.521E-02 0.017435 0.949E-04 67.5714 17 -279.592167 0.559E-03 0.681866 0.443E-02 0.017423 0.809E-04 68.8348 18 -279.592384 0.571E-03 0.683928 0.467E-02 0.017445 0.792E-04 71.0246 19 -279.592151 0.589E-03 0.682194 0.475E-02 0.017413 0.814E-04 73.6088 20 -279.592175 0.566E-03 0.682280 0.449E-02 0.017418 0.785E-04 76.0695 22 -279.592436 0.557E-03 0.684354 0.451E-02 0.017450 0.750E-04 78.0369 23 -279.592350 0.539E-03 0.683948 0.433E-02 0.017434 0.733E-04 79.3367 25 -279.592188 0.481E-03 0.682483 0.377E-02 0.017415 0.674E-04 81.3273 26 -279.592219 0.463E-03 0.682838 0.364E-02 0.017418 0.648E-04 82.4863 27 -279.592122 0.464E-03 0.682130 0.373E-02 0.017406 0.634E-04 85.2152 28 -279.592141 0.448E-03 0.682605 0.363E-02 0.017402 0.612E-04 87.4018 29 -279.592145 0.425E-03 0.682691 0.346E-02 0.017403 0.578E-04 89.4244 30 -279.592319 0.434E-03 0.684455 0.361E-02 0.017418 0.579E-04 91.4368 31 -279.592294 0.422E-03 0.684001 0.346E-02 0.017420 0.571E-04 92.7660 32 -279.592325 0.408E-03 0.684096 0.337E-02 0.017428 0.545E-04 94.7413 34 -279.592166 0.405E-03 0.682905 0.334E-02 0.017406 0.542E-04 98.0027 36 -279.592228 0.414E-03 0.683435 0.335E-02 0.017413 0.562E-04 99.7952 38 -279.592109 0.416E-03 0.682236 0.342E-02 0.017405 0.556E-04 101.6450 39 -279.592163 0.409E-03 0.682597 0.335E-02 0.017414 0.548E-04 102.7081 41 -279.592274 0.396E-03 0.683636 0.324E-02 0.017426 0.529E-04 105.0112 42 -279.592221 0.390E-03 0.683172 0.320E-02 0.017420 0.519E-04 106.4059 43 -279.592146 0.389E-03 0.682509 0.319E-02 0.017411 0.515E-04 108.9865 45 -279.592138 0.371E-03 0.682555 0.309E-02 0.017408 0.480E-04 110.0231 47 -279.592173 0.362E-03 0.683087 0.299E-02 0.017408 0.478E-04 111.9685 49 -279.592252 0.351E-03 0.684047 0.289E-02 0.017410 0.459E-04 114.0191 51 -279.592212 0.341E-03 0.683480 0.282E-02 0.017410 0.444E-04 115.8767 53 -279.592206 0.329E-03 0.683315 0.272E-02 0.017411 0.429E-04 117.5612 55 -279.592251 0.320E-03 0.683685 0.263E-02 0.017417 0.419E-04 119.3264 58 -279.592118 0.305E-03 0.682686 0.249E-02 0.017398 0.401E-04 120.7056 61 -279.592127 0.295E-03 0.682739 0.241E-02 0.017401 0.392E-04 122.3857 63 -279.592165 0.290E-03 0.683142 0.236E-02 0.017403 0.382E-04 124.1619 65 -279.592145 0.284E-03 0.683015 0.231E-02 0.017400 0.375E-04 125.2603 68 -279.592151 0.275E-03 0.683041 0.224E-02 0.017401 0.362E-04 126.6172 71 -279.592173 0.263E-03 0.683197 0.212E-02 0.017404 0.352E-04 128.8291 74 -279.592213 0.255E-03 0.683555 0.205E-02 0.017408 0.341E-04 130.8468 76 -279.592202 0.250E-03 0.683521 0.200E-02 0.017406 0.339E-04 131.9516 77 -279.592204 0.247E-03 0.683582 0.197E-02 0.017405 0.334E-04 133.0224 80 -279.592252 0.241E-03 0.683965 0.192E-02 0.017411 0.327E-04 135.9965 84 -279.592287 0.230E-03 0.684263 0.184E-02 0.017415 0.312E-04 137.3892 86 -279.592237 0.228E-03 0.683808 0.182E-02 0.017409 0.307E-04 138.7643 87 -279.592229 0.225E-03 0.683715 0.180E-02 0.017409 0.303E-04 139.8794 89 -279.592235 0.230E-03 0.683791 0.184E-02 0.017409 0.310E-04 141.3535 92 -279.592257 0.228E-03 0.683982 0.183E-02 0.017412 0.304E-04 142.7742 93 -279.592248 0.225E-03 0.683982 0.181E-02 0.017410 0.302E-04 144.1489 97 -279.592267 0.219E-03 0.684269 0.176E-02 0.017410 0.292E-04 145.5291 98 -279.592232 0.220E-03 0.684001 0.177E-02 0.017405 0.293E-04 146.6818 103 -279.592254 0.213E-03 0.684266 0.172E-02 0.017406 0.283E-04 148.6282 105 -279.592218 0.209E-03 0.683974 0.169E-02 0.017402 0.277E-04 150.3622 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.741300462504815E-002 ------- .. >>>>> [ RES MEM : 5.371349 GB ] [ VIRT MEM : 15.372360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 458.757392 s ] [ CPU TIME: 35806.694886 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.371349 GB ] [ VIRT MEM : 15.372360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 458.760557 s ] [ CPU TIME: 35806.697933 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8809802223333640 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.48656778 # PT2 -0.10573453 0.00020598 # rPT2 -0.10392489 0.00020245 # # E+PT2 -279.59230231 0.00020598 # E+rPT2 -279.59049267 0.00020245 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 5.086635194773493E-003 E = -279.486567778423 Variance = 0.684618756283648 +/- 1.659591491401999E-003 PT norm = 0.131958344279731 +/- 1.034638019277104E-004 PT2 = -0.105734533779411 +/- 2.059791813136987E-004 rPT2 = -0.103924889203060 +/- 2.024538514618350E-004 E+PT2 = -279.592302312202 +/- 2.059791813136987E-004 E+rPT2 = -279.590492667626 +/- 2.024538514618350E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.41840216822 Vee = 305.655370582867 Vecp = 0.000000000000000E+000 T = 279.168737392013 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1184 -279.62911347 -0.1364 -279.62769942 -0.1591 -279.62705348 -0.1876 -279.62752882 -0.2207 -279.62760031 -0.2561 -279.62772169 -0.2981 -279.62580904 =========== =================== * Number of unique alpha determinants 42064 * Number of unique beta determinants 42061 .. >>>>> [ RES MEM : 4.856285 GB ] [ VIRT MEM : 14.742409 GB ] <<<<< .. .. >>>>> [ WALL TIME: 502.636450 s ] [ CPU TIME: 36053.542646 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 327680 * Number of threads for diagonalization 128 * Memory(Gb) 0.6799190975725651 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -279.4865677784 0.005087 0.324E-02 1 -279.5033297385 0.004834 0.296E-03 2 -279.5036520699 0.004869 0.195E-04 3 -279.5037011164 0.004924 0.172E-05 4 -279.5037070589 0.004945 0.207E-06 5 -279.5037077297 0.004948 0.198E-07 6 -279.5037077996 0.004948 0.233E-08 7 -279.5037078075 0.004949 0.258E-09 8 -279.5037078083 0.004949 0.273E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.149418 GB ] [ VIRT MEM : 15.130600 GB ] <<<<< .. .. >>>>> [ WALL TIME: 883.452076 s ] [ CPU TIME: 36763.937456 s ] <<<<< .. .. >>>>> [ RES MEM : 4.846649 GB ] [ VIRT MEM : 14.738499 GB ] <<<<< .. .. >>>>> [ WALL TIME: 883.485406 s ] [ CPU TIME: 36768.202928 s ] <<<<< .. * Energy of state 1 -279.5037078083299 * S^2 of state 1 0.4948723539722314E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.839104 GB ] [ VIRT MEM : 14.738499 GB ] <<<<< .. .. >>>>> [ WALL TIME: 887.424024 s ] [ CPU TIME: 36892.500570 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.846127 GB ] [ VIRT MEM : 14.738499 GB ] <<<<< .. .. >>>>> [ WALL TIME: 887.662839 s ] [ CPU TIME: 36923.068137 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * PT2 Energy denominator -279.5037078083299 .. >>>>> [ RES MEM : 4.889183 GB ] [ VIRT MEM : 14.778545 GB ] <<<<< .. .. >>>>> [ WALL TIME: 887.794474 s ] [ CPU TIME: 36939.907005 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.890221 GB ] [ VIRT MEM : 14.778545 GB ] <<<<< .. .. >>>>> [ WALL TIME: 887.812027 s ] [ CPU TIME: 36942.152579 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * Number of tasks 369868 * Number of fragmented tasks 7964 * Number of threads for PT2 128 * Memory (Gb) 6.297268433868885 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -279.597396 0.532E-02 0.629217 0.371E-01 0.014788 0.818E-03 71.6423 4 -279.597751 0.360E-02 0.629315 0.253E-01 0.014895 0.552E-03 82.8550 5 -279.597335 0.271E-02 0.625585 0.188E-01 0.014856 0.422E-03 92.8983 6 -279.596465 0.235E-02 0.618722 0.164E-01 0.014744 0.361E-03 101.9103 7 -279.596020 0.203E-02 0.614894 0.144E-01 0.014695 0.307E-03 108.7236 8 -279.596621 0.183E-02 0.619574 0.130E-01 0.014776 0.278E-03 117.6320 9 -279.596622 0.161E-02 0.619902 0.115E-01 0.014773 0.243E-03 125.3676 10 -279.596472 0.141E-02 0.618221 0.102E-01 0.014765 0.213E-03 127.6783 11 -279.596093 0.134E-02 0.615422 0.977E-02 0.014712 0.197E-03 129.7473 12 -279.595656 0.130E-02 0.612337 0.966E-02 0.014645 0.186E-03 134.8642 13 -279.595884 0.124E-02 0.614574 0.963E-02 0.014663 0.170E-03 137.4431 14 -279.595712 0.115E-02 0.613551 0.889E-02 0.014634 0.160E-03 142.7684 15 -279.596050 0.112E-02 0.616334 0.889E-02 0.014678 0.150E-03 147.0682 17 -279.596507 0.108E-02 0.620296 0.871E-02 0.014731 0.141E-03 149.6430 18 -279.596656 0.103E-02 0.621656 0.832E-02 0.014747 0.134E-03 153.1396 19 -279.596680 0.973E-03 0.622156 0.788E-02 0.014745 0.126E-03 159.2393 20 -279.596683 0.917E-03 0.622339 0.742E-02 0.014743 0.119E-03 165.0953 21 -279.596747 0.874E-03 0.623209 0.711E-02 0.014745 0.113E-03 166.3360 22 -279.596824 0.836E-03 0.623630 0.679E-02 0.014760 0.109E-03 168.2495 23 -279.596794 0.807E-03 0.623346 0.657E-02 0.014756 0.105E-03 170.2012 24 -279.596579 0.803E-03 0.621410 0.659E-02 0.014734 0.103E-03 172.9268 25 -279.596770 0.804E-03 0.623132 0.675E-02 0.014758 0.101E-03 175.2126 26 -279.596617 0.788E-03 0.622010 0.658E-02 0.014734 0.100E-03 176.6410 27 -279.596771 0.774E-03 0.623255 0.646E-02 0.014752 0.978E-04 181.9804 28 -279.596766 0.754E-03 0.622930 0.631E-02 0.014758 0.953E-04 187.0567 29 -279.596765 0.720E-03 0.622635 0.606E-02 0.014763 0.907E-04 190.8086 30 -279.596932 0.709E-03 0.623511 0.579E-02 0.014792 0.930E-04 195.1509 31 -279.596919 0.688E-03 0.623862 0.560E-02 0.014781 0.908E-04 196.6122 32 -279.596754 0.687E-03 0.622508 0.559E-02 0.014761 0.902E-04 200.2412 33 -279.596881 0.678E-03 0.623112 0.545E-02 0.014786 0.910E-04 202.0393 34 -279.596881 0.651E-03 0.623279 0.527E-02 0.014782 0.868E-04 205.7257 35 -279.596930 0.634E-03 0.623667 0.513E-02 0.014789 0.845E-04 207.8524 36 -279.596854 0.621E-03 0.623116 0.501E-02 0.014779 0.830E-04 210.0184 37 -279.596868 0.604E-03 0.623446 0.488E-02 0.014778 0.807E-04 211.3626 38 -279.596927 0.589E-03 0.624045 0.471E-02 0.014782 0.789E-04 212.4632 39 -279.596962 0.574E-03 0.624100 0.459E-02 0.014791 0.775E-04 214.3404 40 -279.596914 0.562E-03 0.623670 0.449E-02 0.014786 0.757E-04 216.4667 41 -279.596975 0.551E-03 0.624285 0.443E-02 0.014791 0.741E-04 219.4238 42 -279.596869 0.548E-03 0.623347 0.443E-02 0.014779 0.733E-04 223.6106 43 -279.596858 0.535E-03 0.623211 0.432E-02 0.014779 0.716E-04 225.5515 45 -279.596756 0.511E-03 0.622464 0.407E-02 0.014766 0.695E-04 228.7573 47 -279.596824 0.497E-03 0.623131 0.394E-02 0.014773 0.681E-04 232.1318 49 -279.596820 0.486E-03 0.622753 0.384E-02 0.014780 0.664E-04 235.1632 50 -279.596833 0.476E-03 0.623055 0.378E-02 0.014779 0.651E-04 237.2010 51 -279.596815 0.467E-03 0.622879 0.371E-02 0.014777 0.638E-04 238.6940 52 -279.596780 0.455E-03 0.622701 0.364E-02 0.014770 0.612E-04 240.3271 54 -279.596867 0.440E-03 0.623580 0.352E-02 0.014778 0.596E-04 243.3639 55 -279.596965 0.443E-03 0.624520 0.358E-02 0.014787 0.593E-04 244.6492 56 -279.597032 0.441E-03 0.625039 0.356E-02 0.014796 0.590E-04 245.8339 58 -279.596954 0.431E-03 0.624303 0.350E-02 0.014788 0.574E-04 248.5901 61 -279.596985 0.407E-03 0.624389 0.331E-02 0.014795 0.540E-04 250.3265 62 -279.596966 0.398E-03 0.624104 0.324E-02 0.014795 0.531E-04 251.7683 63 -279.596979 0.392E-03 0.624269 0.319E-02 0.014796 0.522E-04 253.8687 65 -279.596957 0.381E-03 0.624059 0.310E-02 0.014793 0.507E-04 255.1666 67 -279.596940 0.370E-03 0.623855 0.301E-02 0.014793 0.492E-04 256.5287 68 -279.596895 0.367E-03 0.623483 0.298E-02 0.014787 0.488E-04 257.9586 69 -279.596847 0.365E-03 0.623088 0.295E-02 0.014781 0.489E-04 259.2355 70 -279.596877 0.361E-03 0.623251 0.292E-02 0.014786 0.485E-04 260.2433 71 -279.596823 0.360E-03 0.622895 0.290E-02 0.014778 0.485E-04 262.4446 72 -279.596813 0.355E-03 0.622808 0.286E-02 0.014777 0.478E-04 264.5875 74 -279.596852 0.346E-03 0.622933 0.278E-02 0.014785 0.469E-04 266.3033 76 -279.596788 0.342E-03 0.622193 0.274E-02 0.014781 0.463E-04 267.9057 77 -279.596786 0.337E-03 0.622051 0.271E-02 0.014783 0.457E-04 270.1752 78 -279.596739 0.336E-03 0.621725 0.270E-02 0.014776 0.457E-04 271.7413 80 -279.596670 0.327E-03 0.621163 0.264E-02 0.014768 0.440E-04 274.2073 82 -279.596606 0.323E-03 0.620724 0.261E-02 0.014759 0.436E-04 276.2441 83 -279.596609 0.319E-03 0.620733 0.257E-02 0.014759 0.430E-04 277.4033 85 -279.596626 0.316E-03 0.620861 0.253E-02 0.014762 0.426E-04 279.8408 86 -279.596619 0.312E-03 0.620830 0.250E-02 0.014761 0.421E-04 281.4774 87 -279.596623 0.308E-03 0.620835 0.247E-02 0.014762 0.416E-04 283.2846 89 -279.596644 0.302E-03 0.620978 0.242E-02 0.014765 0.407E-04 284.6453 91 -279.596602 0.297E-03 0.620643 0.237E-02 0.014760 0.403E-04 287.1761 92 -279.596638 0.296E-03 0.620860 0.235E-02 0.014766 0.403E-04 288.4726 93 -279.596629 0.293E-03 0.620761 0.233E-02 0.014765 0.399E-04 289.5464 95 -279.596567 0.290E-03 0.620187 0.232E-02 0.014758 0.394E-04 290.8351 96 -279.596611 0.289E-03 0.620593 0.231E-02 0.014763 0.390E-04 292.4053 98 -279.596592 0.289E-03 0.620517 0.231E-02 0.014759 0.390E-04 294.6606 100 -279.596563 0.288E-03 0.620303 0.231E-02 0.014755 0.387E-04 295.8491 103 -279.596544 0.281E-03 0.620178 0.225E-02 0.014752 0.378E-04 298.5841 104 -279.596496 0.283E-03 0.619856 0.225E-02 0.014744 0.382E-04 299.9082 105 -279.596519 0.281E-03 0.620020 0.223E-02 0.014748 0.380E-04 301.4105 107 -279.596493 0.283E-03 0.619824 0.226E-02 0.014745 0.381E-04 302.6616 110 -279.596518 0.278E-03 0.619952 0.221E-02 0.014749 0.374E-04 304.8356 111 -279.596515 0.275E-03 0.619920 0.218E-02 0.014749 0.370E-04 306.6078 113 -279.596581 0.274E-03 0.620466 0.218E-02 0.014757 0.369E-04 307.8813 115 -279.596559 0.270E-03 0.620321 0.215E-02 0.014754 0.364E-04 309.7876 118 -279.596564 0.267E-03 0.620372 0.214E-02 0.014755 0.357E-04 312.6644 120 -279.596621 0.266E-03 0.620868 0.214E-02 0.014762 0.355E-04 314.2628 122 -279.596606 0.264E-03 0.620732 0.213E-02 0.014760 0.350E-04 315.9217 123 -279.596604 0.257E-03 0.620728 0.209E-02 0.014760 0.337E-04 317.6769 124 -279.596623 0.256E-03 0.620844 0.208E-02 0.014763 0.336E-04 319.0553 125 -279.596642 0.254E-03 0.620945 0.207E-02 0.014766 0.335E-04 320.7448 126 -279.596629 0.252E-03 0.620788 0.205E-02 0.014765 0.332E-04 323.5242 128 -279.596609 0.250E-03 0.620637 0.203E-02 0.014763 0.329E-04 324.7271 131 -279.596670 0.250E-03 0.621196 0.203E-02 0.014769 0.328E-04 326.9924 134 -279.596600 0.249E-03 0.620493 0.202E-02 0.014763 0.326E-04 328.9551 136 -279.596565 0.247E-03 0.620173 0.201E-02 0.014760 0.323E-04 330.8784 137 -279.596570 0.245E-03 0.620251 0.200E-02 0.014759 0.321E-04 332.4946 139 -279.596573 0.242E-03 0.620221 0.197E-02 0.014761 0.317E-04 334.4864 141 -279.596543 0.238E-03 0.619984 0.194E-02 0.014757 0.313E-04 335.6460 142 -279.596542 0.236E-03 0.619965 0.192E-02 0.014757 0.311E-04 337.2443 143 -279.596543 0.235E-03 0.619934 0.191E-02 0.014758 0.309E-04 338.4584 145 -279.596585 0.234E-03 0.620284 0.190E-02 0.014763 0.307E-04 339.7191 146 -279.596581 0.232E-03 0.620230 0.189E-02 0.014763 0.305E-04 340.7377 147 -279.596561 0.231E-03 0.620100 0.188E-02 0.014760 0.305E-04 342.0538 148 -279.596538 0.231E-03 0.619876 0.188E-02 0.014757 0.304E-04 343.0791 149 -279.596516 0.232E-03 0.619711 0.189E-02 0.014754 0.304E-04 344.3543 151 -279.596506 0.229E-03 0.619671 0.186E-02 0.014752 0.301E-04 345.6972 152 -279.596499 0.228E-03 0.619637 0.185E-02 0.014751 0.299E-04 347.8036 153 -279.596493 0.226E-03 0.619602 0.184E-02 0.014750 0.297E-04 348.8666 154 -279.596476 0.225E-03 0.619470 0.183E-02 0.014748 0.296E-04 350.0393 155 -279.596498 0.225E-03 0.619675 0.183E-02 0.014750 0.295E-04 352.2635 157 -279.596513 0.223E-03 0.619825 0.182E-02 0.014752 0.294E-04 353.9559 159 -279.596545 0.219E-03 0.619966 0.177E-02 0.014758 0.290E-04 357.9556 163 -279.596579 0.215E-03 0.620247 0.174E-02 0.014762 0.284E-04 359.4031 165 -279.596570 0.213E-03 0.620185 0.173E-02 0.014761 0.281E-04 361.2668 168 -279.596475 0.214E-03 0.619458 0.174E-02 0.014748 0.280E-04 362.8711 170 -279.596496 0.214E-03 0.619610 0.175E-02 0.014751 0.280E-04 365.5566 171 -279.596494 0.213E-03 0.619621 0.174E-02 0.014750 0.278E-04 366.6115 172 -279.596473 0.213E-03 0.619464 0.173E-02 0.014747 0.278E-04 368.5239 174 -279.596494 0.217E-03 0.619659 0.177E-02 0.014749 0.283E-04 369.6459 175 -279.596448 0.220E-03 0.619242 0.180E-02 0.014744 0.285E-04 370.9272 176 -279.596461 0.219E-03 0.619327 0.179E-02 0.014746 0.285E-04 372.1453 177 -279.596463 0.218E-03 0.619307 0.178E-02 0.014747 0.283E-04 373.3344 181 -279.596443 0.213E-03 0.619152 0.174E-02 0.014744 0.278E-04 375.1599 183 -279.596436 0.211E-03 0.619081 0.173E-02 0.014744 0.275E-04 376.7376 186 -279.596432 0.210E-03 0.618945 0.172E-02 0.014745 0.273E-04 378.4624 189 -279.596418 0.209E-03 0.618795 0.171E-02 0.014744 0.272E-04 380.6325 191 -279.596445 0.209E-03 0.619016 0.171E-02 0.014747 0.271E-04 383.3695 193 -279.596454 0.208E-03 0.619074 0.170E-02 0.014749 0.270E-04 384.6362 194 -279.596476 0.208E-03 0.619217 0.171E-02 0.014752 0.270E-04 385.7880 195 -279.596479 0.207E-03 0.619252 0.170E-02 0.014752 0.269E-04 387.9910 199 -279.596530 0.206E-03 0.619633 0.168E-02 0.014759 0.267E-04 389.1089 201 -279.596520 0.204E-03 0.619540 0.167E-02 0.014758 0.264E-04 390.7599 203 -279.596522 0.203E-03 0.619538 0.166E-02 0.014759 0.264E-04 392.3375 207 -279.596558 0.198E-03 0.619911 0.162E-02 0.014762 0.257E-04 394.9011 213 -279.596572 0.194E-03 0.619947 0.158E-02 0.014765 0.252E-04 396.9446 215 -279.596601 0.193E-03 0.620143 0.157E-02 0.014769 0.252E-04 398.9523 216 -279.596597 0.192E-03 0.620115 0.157E-02 0.014768 0.250E-04 400.9943 218 -279.596629 0.190E-03 0.620371 0.155E-02 0.014772 0.248E-04 402.8314 221 -279.596596 0.190E-03 0.620144 0.155E-02 0.014768 0.248E-04 404.6121 224 -279.596614 0.190E-03 0.620285 0.155E-02 0.014770 0.247E-04 405.6670 226 -279.596608 0.188E-03 0.620209 0.153E-02 0.014770 0.245E-04 407.3464 228 -279.596617 0.187E-03 0.620294 0.153E-02 0.014770 0.244E-04 408.7595 230 -279.596555 0.184E-03 0.619771 0.151E-02 0.014763 0.237E-04 410.3934 231 -279.596555 0.183E-03 0.619772 0.150E-02 0.014763 0.236E-04 411.7724 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.476317117509402E-002 ------- .. >>>>> [ RES MEM : 4.598904 GB ] [ VIRT MEM : 14.442749 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1301.788635 s ] [ CPU TIME: 89695.514277 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.598904 GB ] [ VIRT MEM : 14.442749 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1301.795040 s ] [ CPU TIME: 89695.520558 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8957763410773915 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.50370781 # PT2 -0.09284714 0.00018275 # rPT2 -0.09149636 0.00018009 # # E+PT2 -279.59655495 0.00018275 # E+rPT2 -279.59520417 0.00018009 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 4.948723539722314E-003 E = -279.503707808330 Variance = 0.619772199909025 +/- 1.501256857967092E-003 PT norm = 0.121503790784872 +/- 9.730133423474037E-005 PT2 = -9.284714046430681E-002 +/- 1.827470518619686E-004 rPT2 = -9.149636398095724E-002 +/- 1.800883763354832E-004 E+PT2 = -279.596554948794 +/- 1.827470518619686E-004 E+rPT2 = -279.595204172311 +/- 1.800883763354832E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.41204892398 Vee = 305.610403152166 Vecp = 0.000000000000000E+000 T = 279.190211548564 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1039 -279.62988935 -0.1184 -279.62949550 -0.1364 -279.62845885 -0.1591 -279.62773143 -0.1876 -279.62786824 -0.2207 -279.62783239 -0.2561 -279.62787866 =========== =================== * Number of unique alpha determinants 72579 * Number of unique beta determinants 72582 .. >>>>> [ RES MEM : 4.821442 GB ] [ VIRT MEM : 14.658607 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1414.108517 s ] [ CPU TIME: 89989.718075 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 655360 * Number of threads for diagonalization 128 * Memory(Gb) 1.299090441316366 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -279.5037078083 0.004949 0.276E-02 1 -279.5189028306 0.004692 0.206E-03 2 -279.5191758063 0.004745 0.129E-04 3 -279.5192114043 0.004781 0.144E-05 4 -279.5192161055 0.004787 0.216E-06 5 -279.5192168179 0.004784 0.295E-07 6 -279.5192169214 0.004781 0.467E-08 7 -279.5192169364 0.004781 0.747E-09 8 -279.5192169388 0.004781 0.113E-09 9 -279.5192169391 0.004780 0.181E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.448380 GB ] [ VIRT MEM : 15.433502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2522.610560 s ] [ CPU TIME: 91769.017516 s ] <<<<< .. .. >>>>> [ RES MEM : 4.813580 GB ] [ VIRT MEM : 14.650776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2522.667579 s ] [ CPU TIME: 91776.316294 s ] <<<<< .. * Energy of state 1 -279.5192169391399 * S^2 of state 1 0.4780329375233565E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.798016 GB ] [ VIRT MEM : 14.646866 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2531.989076 s ] [ CPU TIME: 91983.256740 s ] <<<<< .. * Number of generators 655360 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.764435 GB ] [ VIRT MEM : 14.598972 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2532.381643 s ] [ CPU TIME: 92030.020731 s ] <<<<< .. * Number of selectors 655360 * pt2_n_tasks_max 66 * PT2 Energy denominator -279.5192169391399 .. >>>>> [ RES MEM : 4.842674 GB ] [ VIRT MEM : 14.678082 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2532.587455 s ] [ CPU TIME: 92056.362615 s ] <<<<< .. * Number of generators 655360 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.842674 GB ] [ VIRT MEM : 14.678082 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2532.595757 s ] [ CPU TIME: 92057.425076 s ] <<<<< .. * Number of selectors 655360 * pt2_n_tasks_max 66 * Number of tasks 738079 * Number of fragmented tasks 8743 * Number of threads for PT2 128 * Memory (Gb) 12.58518689572811 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -279.600032 0.507E-02 0.555281 0.449E-01 0.012470 0.560E-03 154.4002 4 -279.599298 0.351E-02 0.548496 0.312E-01 0.012385 0.390E-03 176.9210 5 -279.598516 0.277E-02 0.543259 0.240E-01 0.012254 0.327E-03 196.7490 6 -279.598453 0.222E-02 0.541297 0.193E-01 0.012283 0.264E-03 217.7379 7 -279.599459 0.212E-02 0.549133 0.179E-01 0.012409 0.258E-03 233.1149 8 -279.599030 0.188E-02 0.545429 0.160E-01 0.012357 0.226E-03 252.1454 9 -279.599226 0.167E-02 0.548004 0.145E-01 0.012360 0.197E-03 268.9340 10 -279.599281 0.148E-02 0.548982 0.129E-01 0.012354 0.173E-03 272.6027 11 -279.599393 0.134E-02 0.549732 0.117E-01 0.012366 0.153E-03 279.2072 12 -279.599213 0.124E-02 0.548492 0.108E-01 0.012341 0.142E-03 287.7784 13 -279.599063 0.113E-02 0.547751 0.977E-02 0.012311 0.133E-03 292.3893 14 -279.599295 0.107E-02 0.548853 0.900E-02 0.012357 0.131E-03 304.3228 15 -279.599298 0.990E-03 0.548477 0.838E-02 0.012367 0.122E-03 311.3609 17 -279.599438 0.879E-03 0.550344 0.751E-02 0.012373 0.110E-03 315.9288 18 -279.599246 0.850E-03 0.549204 0.717E-02 0.012342 0.108E-03 321.6733 19 -279.599287 0.802E-03 0.549411 0.684E-02 0.012349 0.999E-04 334.3720 20 -279.599353 0.766E-03 0.549598 0.652E-02 0.012365 0.961E-04 345.4679 21 -279.599374 0.729E-03 0.549895 0.621E-02 0.012367 0.914E-04 347.6848 22 -279.599296 0.694E-03 0.549700 0.583E-02 0.012348 0.892E-04 354.4149 23 -279.599197 0.670E-03 0.548737 0.566E-02 0.012338 0.858E-04 358.9362 24 -279.599114 0.647E-03 0.548129 0.545E-02 0.012323 0.834E-04 363.5259 25 -279.599010 0.629E-03 0.547443 0.526E-02 0.012307 0.817E-04 366.6439 26 -279.599058 0.605E-03 0.548037 0.509E-02 0.012311 0.786E-04 369.6711 27 -279.598991 0.586E-03 0.547313 0.495E-02 0.012306 0.758E-04 381.6802 28 -279.598872 0.577E-03 0.546345 0.482E-02 0.012290 0.754E-04 392.1685 29 -279.598889 0.554E-03 0.546360 0.454E-02 0.012295 0.737E-04 401.7579 30 -279.598827 0.541E-03 0.546113 0.442E-02 0.012281 0.726E-04 410.4457 31 -279.598984 0.541E-03 0.547168 0.437E-02 0.012305 0.722E-04 414.6921 32 -279.599104 0.538E-03 0.548072 0.432E-02 0.012321 0.718E-04 421.3547 33 -279.599071 0.522E-03 0.547647 0.421E-02 0.012319 0.696E-04 425.7056 34 -279.599137 0.520E-03 0.547645 0.412E-02 0.012337 0.705E-04 433.2176 35 -279.599188 0.508E-03 0.547742 0.400E-02 0.012350 0.696E-04 437.8045 36 -279.599365 0.525E-03 0.549037 0.410E-02 0.012375 0.721E-04 440.9602 37 -279.599495 0.520E-03 0.550380 0.410E-02 0.012386 0.711E-04 444.0691 38 -279.599775 0.579E-03 0.552641 0.459E-02 0.012422 0.782E-04 446.3805 39 -279.599748 0.562E-03 0.552331 0.447E-02 0.012421 0.757E-04 448.9851 40 -279.599912 0.572E-03 0.553683 0.457E-02 0.012441 0.766E-04 453.8627 41 -279.599878 0.558E-03 0.553345 0.442E-02 0.012437 0.753E-04 458.6148 42 -279.599971 0.553E-03 0.554011 0.436E-02 0.012451 0.748E-04 466.1193 43 -279.599978 0.540E-03 0.554098 0.426E-02 0.012451 0.730E-04 471.5592 44 -279.599991 0.527E-03 0.554093 0.412E-02 0.012454 0.718E-04 474.9762 45 -279.599986 0.515E-03 0.554105 0.402E-02 0.012453 0.702E-04 478.0754 47 -279.599901 0.504E-03 0.553494 0.391E-02 0.012441 0.698E-04 484.5436 48 -279.600060 0.519E-03 0.554709 0.402E-02 0.012463 0.716E-04 486.5738 49 -279.600013 0.510E-03 0.554389 0.395E-02 0.012455 0.706E-04 489.9206 50 -279.600023 0.500E-03 0.554369 0.387E-02 0.012458 0.691E-04 493.1148 51 -279.599953 0.496E-03 0.553801 0.384E-02 0.012449 0.683E-04 497.2945 52 -279.599936 0.483E-03 0.553549 0.378E-02 0.012450 0.656E-04 499.7043 53 -279.599988 0.477E-03 0.554030 0.374E-02 0.012456 0.647E-04 501.9790 54 -279.600026 0.470E-03 0.554004 0.367E-02 0.012468 0.645E-04 506.1968 55 -279.600044 0.460E-03 0.554094 0.357E-02 0.012471 0.636E-04 507.7822 56 -279.600020 0.452E-03 0.553831 0.351E-02 0.012470 0.625E-04 509.7833 58 -279.600008 0.436E-03 0.553717 0.338E-02 0.012468 0.602E-04 514.7101 59 -279.599973 0.430E-03 0.553472 0.333E-02 0.012462 0.594E-04 515.8071 60 -279.600002 0.423E-03 0.553880 0.330E-02 0.012464 0.584E-04 517.5059 61 -279.599874 0.432E-03 0.552624 0.340E-02 0.012452 0.588E-04 520.8632 62 -279.599836 0.427E-03 0.552320 0.336E-02 0.012447 0.581E-04 522.9813 63 -279.599901 0.425E-03 0.553002 0.337E-02 0.012452 0.574E-04 528.1878 65 -279.599870 0.412E-03 0.552683 0.326E-02 0.012450 0.562E-04 530.4735 67 -279.600069 0.424E-03 0.554206 0.334E-02 0.012477 0.576E-04 533.8491 68 -279.600122 0.421E-03 0.554640 0.332E-02 0.012483 0.571E-04 536.3516 69 -279.600096 0.416E-03 0.554427 0.328E-02 0.012480 0.564E-04 539.4379 71 -279.600006 0.406E-03 0.553792 0.321E-02 0.012466 0.548E-04 543.9446 72 -279.600000 0.400E-03 0.553795 0.317E-02 0.012464 0.541E-04 545.1818 73 -279.600025 0.395E-03 0.553970 0.313E-02 0.012468 0.535E-04 548.6103 74 -279.600077 0.393E-03 0.554434 0.312E-02 0.012473 0.530E-04 551.3572 75 -279.600182 0.407E-03 0.555381 0.328E-02 0.012486 0.536E-04 553.2640 76 -279.600193 0.401E-03 0.555616 0.325E-02 0.012484 0.529E-04 555.7974 77 -279.600194 0.396E-03 0.555603 0.320E-02 0.012485 0.522E-04 559.9590 78 -279.600142 0.394E-03 0.555251 0.318E-02 0.012477 0.522E-04 564.0446 80 -279.600123 0.387E-03 0.555184 0.311E-02 0.012473 0.513E-04 569.0137 81 -279.600093 0.383E-03 0.554909 0.308E-02 0.012469 0.508E-04 570.1439 82 -279.600032 0.383E-03 0.554453 0.308E-02 0.012461 0.509E-04 573.7703 84 -279.600052 0.371E-03 0.554672 0.298E-02 0.012462 0.494E-04 577.6118 85 -279.600092 0.369E-03 0.555031 0.297E-02 0.012467 0.490E-04 580.6711 86 -279.600048 0.367E-03 0.554654 0.295E-02 0.012462 0.487E-04 583.1022 87 -279.600100 0.367E-03 0.555070 0.295E-02 0.012469 0.486E-04 587.1868 89 -279.600112 0.358E-03 0.555293 0.288E-02 0.012468 0.474E-04 590.3091 91 -279.600089 0.351E-03 0.555112 0.282E-02 0.012465 0.465E-04 595.6070 92 -279.600154 0.353E-03 0.555625 0.284E-02 0.012474 0.468E-04 597.7085 93 -279.600206 0.353E-03 0.555952 0.283E-02 0.012482 0.470E-04 600.3155 95 -279.600292 0.357E-03 0.556682 0.286E-02 0.012492 0.474E-04 602.6491 96 -279.600298 0.355E-03 0.556866 0.285E-02 0.012490 0.470E-04 605.8767 97 -279.600355 0.356E-03 0.557385 0.287E-02 0.012496 0.469E-04 613.3258 103 -279.600451 0.351E-03 0.558289 0.282E-02 0.012506 0.463E-04 616.9658 104 -279.600419 0.349E-03 0.558054 0.281E-02 0.012501 0.461E-04 621.1575 105 -279.600399 0.346E-03 0.557847 0.279E-02 0.012499 0.457E-04 623.7399 107 -279.600484 0.345E-03 0.558562 0.278E-02 0.012509 0.455E-04 625.6892 109 -279.600509 0.340E-03 0.558954 0.275E-02 0.012509 0.446E-04 627.6278 110 -279.600492 0.337E-03 0.558844 0.273E-02 0.012507 0.443E-04 631.0446 111 -279.600459 0.335E-03 0.558674 0.271E-02 0.012501 0.441E-04 633.6439 113 -279.600461 0.330E-03 0.558655 0.266E-02 0.012502 0.436E-04 636.0495 114 -279.600517 0.331E-03 0.559094 0.267E-02 0.012509 0.438E-04 639.3997 115 -279.600493 0.330E-03 0.558900 0.265E-02 0.012506 0.435E-04 641.4874 116 -279.600486 0.327E-03 0.558812 0.263E-02 0.012506 0.432E-04 642.8826 117 -279.600511 0.325E-03 0.559016 0.262E-02 0.012509 0.429E-04 645.9257 120 -279.600554 0.327E-03 0.559341 0.263E-02 0.012515 0.433E-04 650.2551 122 -279.600513 0.324E-03 0.559033 0.260E-02 0.012509 0.430E-04 652.4104 123 -279.600519 0.318E-03 0.559168 0.256E-02 0.012509 0.421E-04 656.5457 124 -279.600514 0.316E-03 0.559149 0.254E-02 0.012508 0.418E-04 659.6235 125 -279.600548 0.315E-03 0.559384 0.253E-02 0.012512 0.418E-04 663.7377 126 -279.600565 0.313E-03 0.559590 0.252E-02 0.012513 0.414E-04 667.8440 128 -279.600552 0.309E-03 0.559420 0.249E-02 0.012513 0.408E-04 670.6719 129 -279.600585 0.308E-03 0.559698 0.249E-02 0.012517 0.407E-04 671.8770 131 -279.600591 0.306E-03 0.559803 0.248E-02 0.012517 0.404E-04 675.5923 132 -279.600597 0.304E-03 0.559878 0.246E-02 0.012517 0.401E-04 677.0170 134 -279.600576 0.300E-03 0.559770 0.243E-02 0.012513 0.395E-04 678.5292 135 -279.600579 0.298E-03 0.559763 0.241E-02 0.012514 0.392E-04 680.5949 136 -279.600564 0.296E-03 0.559658 0.240E-02 0.012512 0.389E-04 683.0719 137 -279.600562 0.294E-03 0.559693 0.238E-02 0.012511 0.387E-04 686.0641 138 -279.600550 0.292E-03 0.559611 0.236E-02 0.012509 0.384E-04 688.5719 139 -279.600513 0.292E-03 0.559364 0.236E-02 0.012503 0.386E-04 690.2308 141 -279.600487 0.289E-03 0.559095 0.233E-02 0.012501 0.381E-04 692.8132 142 -279.600487 0.287E-03 0.559099 0.232E-02 0.012501 0.378E-04 694.8775 143 -279.600580 0.300E-03 0.559852 0.242E-02 0.012513 0.394E-04 698.3383 144 -279.600579 0.298E-03 0.559814 0.240E-02 0.012513 0.391E-04 699.4076 145 -279.600602 0.297E-03 0.560022 0.240E-02 0.012516 0.389E-04 701.0397 146 -279.600584 0.295E-03 0.559850 0.239E-02 0.012514 0.387E-04 702.4006 147 -279.600595 0.293E-03 0.559996 0.237E-02 0.012514 0.385E-04 706.1621 148 -279.600637 0.294E-03 0.560272 0.237E-02 0.012521 0.388E-04 708.6267 149 -279.600660 0.293E-03 0.560439 0.236E-02 0.012524 0.386E-04 709.9233 151 -279.600619 0.290E-03 0.560052 0.234E-02 0.012520 0.382E-04 711.8843 152 -279.600613 0.288E-03 0.560012 0.232E-02 0.012519 0.379E-04 715.7586 153 -279.600648 0.288E-03 0.560349 0.233E-02 0.012523 0.379E-04 718.2569 154 -279.600627 0.287E-03 0.560167 0.232E-02 0.012520 0.377E-04 722.0462 155 -279.600651 0.286E-03 0.560338 0.231E-02 0.012524 0.376E-04 723.8142 156 -279.600651 0.284E-03 0.560335 0.230E-02 0.012524 0.373E-04 725.5861 157 -279.600655 0.282E-03 0.560384 0.229E-02 0.012524 0.371E-04 727.2858 158 -279.600665 0.281E-03 0.560508 0.227E-02 0.012525 0.369E-04 728.8398 159 -279.600651 0.279E-03 0.560370 0.226E-02 0.012523 0.366E-04 731.1325 160 -279.600672 0.278E-03 0.560500 0.225E-02 0.012527 0.365E-04 733.2392 162 -279.600723 0.277E-03 0.560959 0.225E-02 0.012533 0.363E-04 734.8796 163 -279.600743 0.276E-03 0.561006 0.224E-02 0.012537 0.364E-04 738.5641 165 -279.600757 0.273E-03 0.561108 0.221E-02 0.012539 0.360E-04 741.5951 167 -279.600730 0.271E-03 0.560906 0.219E-02 0.012535 0.357E-04 742.7282 168 -279.600777 0.273E-03 0.561274 0.221E-02 0.012542 0.360E-04 744.5939 169 -279.600831 0.276E-03 0.561737 0.224E-02 0.012548 0.363E-04 747.6243 170 -279.600807 0.276E-03 0.561529 0.224E-02 0.012546 0.362E-04 751.0259 171 -279.600846 0.277E-03 0.561826 0.225E-02 0.012551 0.364E-04 753.7570 172 -279.600835 0.276E-03 0.561752 0.223E-02 0.012549 0.362E-04 757.2362 174 -279.600883 0.275E-03 0.562146 0.224E-02 0.012555 0.361E-04 758.9836 175 -279.600877 0.274E-03 0.562150 0.222E-02 0.012554 0.359E-04 761.9832 176 -279.600884 0.272E-03 0.562138 0.221E-02 0.012556 0.356E-04 763.7474 177 -279.600871 0.271E-03 0.562026 0.220E-02 0.012555 0.354E-04 765.5372 179 -279.600837 0.269E-03 0.561788 0.219E-02 0.012550 0.353E-04 768.1530 181 -279.600850 0.267E-03 0.561910 0.217E-02 0.012551 0.349E-04 770.4369 182 -279.600845 0.265E-03 0.561862 0.216E-02 0.012551 0.347E-04 772.7885 184 -279.600829 0.261E-03 0.561676 0.212E-02 0.012549 0.342E-04 773.8099 185 -279.600853 0.261E-03 0.561849 0.212E-02 0.012553 0.342E-04 774.9749 186 -279.600900 0.264E-03 0.562202 0.214E-02 0.012559 0.347E-04 777.2446 188 -279.600889 0.262E-03 0.562109 0.213E-02 0.012558 0.344E-04 778.8644 189 -279.600872 0.261E-03 0.561982 0.212E-02 0.012555 0.343E-04 780.6265 190 -279.600851 0.261E-03 0.561836 0.211E-02 0.012553 0.342E-04 783.2489 191 -279.600861 0.260E-03 0.561967 0.211E-02 0.012553 0.340E-04 787.2440 193 -279.600857 0.257E-03 0.561966 0.209E-02 0.012552 0.338E-04 789.5819 194 -279.600884 0.258E-03 0.562124 0.209E-02 0.012557 0.338E-04 790.8491 195 -279.600874 0.256E-03 0.562071 0.208E-02 0.012555 0.336E-04 792.1822 197 -279.600891 0.254E-03 0.562180 0.206E-02 0.012557 0.334E-04 794.7371 198 -279.600891 0.253E-03 0.562189 0.205E-02 0.012557 0.332E-04 797.3977 201 -279.600912 0.251E-03 0.562351 0.204E-02 0.012560 0.329E-04 799.9027 203 -279.600900 0.249E-03 0.562205 0.202E-02 0.012560 0.326E-04 805.0505 207 -279.600916 0.249E-03 0.562479 0.203E-02 0.012559 0.326E-04 807.2015 208 -279.600943 0.250E-03 0.562684 0.203E-02 0.012563 0.326E-04 808.7958 210 -279.600936 0.249E-03 0.562637 0.202E-02 0.012562 0.325E-04 810.8559 213 -279.600910 0.246E-03 0.562434 0.200E-02 0.012558 0.322E-04 813.0131 214 -279.600899 0.245E-03 0.562321 0.199E-02 0.012557 0.320E-04 814.4631 215 -279.600907 0.244E-03 0.562394 0.198E-02 0.012558 0.319E-04 817.6287 217 -279.600903 0.242E-03 0.562361 0.197E-02 0.012558 0.316E-04 823.7305 221 -279.600894 0.239E-03 0.562247 0.194E-02 0.012557 0.312E-04 826.1499 223 -279.600873 0.237E-03 0.562088 0.193E-02 0.012554 0.310E-04 827.2601 224 -279.600863 0.236E-03 0.562012 0.192E-02 0.012553 0.309E-04 829.4712 226 -279.600866 0.235E-03 0.562026 0.191E-02 0.012554 0.306E-04 832.0906 227 -279.600853 0.234E-03 0.561937 0.190E-02 0.012552 0.306E-04 833.2837 228 -279.600880 0.235E-03 0.562155 0.191E-02 0.012555 0.307E-04 834.9251 229 -279.600883 0.234E-03 0.562154 0.190E-02 0.012556 0.305E-04 837.4080 230 -279.600864 0.233E-03 0.562001 0.190E-02 0.012554 0.305E-04 838.9828 231 -279.600864 0.231E-03 0.561997 0.188E-02 0.012554 0.302E-04 841.0643 232 -279.600872 0.230E-03 0.562038 0.187E-02 0.012555 0.301E-04 843.4907 234 -279.600853 0.229E-03 0.561877 0.186E-02 0.012553 0.299E-04 844.5781 236 -279.600854 0.227E-03 0.561900 0.184E-02 0.012552 0.297E-04 846.8329 239 -279.600852 0.226E-03 0.561840 0.184E-02 0.012553 0.296E-04 848.6365 240 -279.600861 0.225E-03 0.561907 0.183E-02 0.012554 0.295E-04 851.6757 243 -279.600861 0.225E-03 0.561940 0.183E-02 0.012554 0.295E-04 853.2290 244 -279.600846 0.225E-03 0.561824 0.182E-02 0.012552 0.295E-04 854.7984 247 -279.600812 0.223E-03 0.561609 0.181E-02 0.012546 0.292E-04 857.1340 248 -279.600788 0.223E-03 0.561420 0.181E-02 0.012543 0.292E-04 858.2768 250 -279.600794 0.225E-03 0.561467 0.182E-02 0.012544 0.294E-04 860.5429 251 -279.600798 0.224E-03 0.561518 0.182E-02 0.012545 0.293E-04 862.1357 253 -279.600808 0.223E-03 0.561580 0.181E-02 0.012546 0.291E-04 863.6994 254 -279.600808 0.222E-03 0.561584 0.180E-02 0.012546 0.290E-04 864.8443 255 -279.600855 0.218E-03 0.561905 0.178E-02 0.012553 0.285E-04 866.0965 256 -279.600846 0.218E-03 0.561845 0.177E-02 0.012552 0.284E-04 868.0869 257 -279.600831 0.217E-03 0.561703 0.177E-02 0.012550 0.284E-04 869.9399 258 -279.600842 0.217E-03 0.561815 0.177E-02 0.012551 0.283E-04 871.5719 259 -279.600829 0.216E-03 0.561689 0.176E-02 0.012550 0.282E-04 873.6481 260 -279.600837 0.216E-03 0.561741 0.176E-02 0.012551 0.281E-04 874.9112 261 -279.600836 0.215E-03 0.561731 0.175E-02 0.012551 0.280E-04 876.1313 263 -279.600811 0.214E-03 0.561530 0.175E-02 0.012548 0.279E-04 878.2831 264 -279.600801 0.214E-03 0.561448 0.174E-02 0.012547 0.278E-04 880.3799 266 -279.600804 0.212E-03 0.561493 0.173E-02 0.012547 0.276E-04 883.4257 268 -279.600765 0.213E-03 0.561195 0.173E-02 0.012542 0.277E-04 885.6510 270 -279.600762 0.211E-03 0.561156 0.172E-02 0.012542 0.275E-04 887.6994 271 -279.600784 0.211E-03 0.561317 0.172E-02 0.012545 0.276E-04 889.4813 272 -279.600789 0.211E-03 0.561386 0.172E-02 0.012545 0.275E-04 893.0016 276 -279.600756 0.209E-03 0.561117 0.170E-02 0.012541 0.272E-04 894.5426 277 -279.600752 0.208E-03 0.561130 0.169E-02 0.012539 0.271E-04 896.6771 280 -279.600733 0.207E-03 0.560944 0.168E-02 0.012537 0.270E-04 900.6092 284 -279.600703 0.204E-03 0.560673 0.167E-02 0.012534 0.267E-04 903.1243 286 -279.600705 0.203E-03 0.560710 0.166E-02 0.012534 0.265E-04 908.6706 292 -279.600659 0.201E-03 0.560320 0.164E-02 0.012528 0.262E-04 913.2136 294 -279.600653 0.200E-03 0.560281 0.163E-02 0.012528 0.260E-04 915.0049 297 -279.600648 0.197E-03 0.560325 0.161E-02 0.012526 0.257E-04 917.0065 298 -279.600648 0.197E-03 0.560329 0.161E-02 0.012526 0.256E-04 918.1855 299 -279.600656 0.196E-03 0.560400 0.160E-02 0.012527 0.255E-04 919.2422 301 -279.600675 0.196E-03 0.560528 0.160E-02 0.012529 0.255E-04 920.4886 302 -279.600669 0.195E-03 0.560483 0.159E-02 0.012529 0.254E-04 922.1842 303 -279.600669 0.194E-03 0.560472 0.159E-02 0.012529 0.253E-04 923.9993 306 -279.600661 0.193E-03 0.560431 0.157E-02 0.012527 0.251E-04 927.9625 308 -279.600643 0.192E-03 0.560267 0.157E-02 0.012525 0.250E-04 929.2877 310 -279.600636 0.191E-03 0.560196 0.156E-02 0.012525 0.248E-04 931.7142 312 -279.600675 0.189E-03 0.560545 0.154E-02 0.012529 0.246E-04 933.6612 313 -279.600677 0.188E-03 0.560558 0.153E-02 0.012529 0.245E-04 934.9886 316 -279.600668 0.186E-03 0.560450 0.152E-02 0.012529 0.243E-04 938.0376 317 -279.600659 0.186E-03 0.560379 0.152E-02 0.012528 0.243E-04 939.2017 319 -279.600652 0.186E-03 0.560324 0.152E-02 0.012527 0.242E-04 940.8134 320 -279.600669 0.186E-03 0.560472 0.152E-02 0.012529 0.242E-04 942.3539 322 -279.600658 0.185E-03 0.560361 0.151E-02 0.012528 0.241E-04 943.6803 323 -279.600651 0.185E-03 0.560320 0.151E-02 0.012526 0.240E-04 945.1553 325 -279.600641 0.184E-03 0.560266 0.150E-02 0.012525 0.239E-04 947.1064 328 -279.600622 0.178E-03 0.560106 0.146E-02 0.012523 0.232E-04 949.7741 329 -279.600647 0.179E-03 0.560304 0.147E-02 0.012526 0.234E-04 951.2875 331 -279.600655 0.178E-03 0.560363 0.146E-02 0.012527 0.233E-04 952.8893 332 -279.600641 0.179E-03 0.560254 0.146E-02 0.012525 0.233E-04 953.9522 333 -279.600626 0.179E-03 0.560128 0.146E-02 0.012523 0.233E-04 955.1027 336 -279.600609 0.177E-03 0.559988 0.145E-02 0.012521 0.231E-04 956.2004 337 -279.600601 0.177E-03 0.559902 0.145E-02 0.012520 0.231E-04 957.6455 340 -279.600617 0.176E-03 0.560027 0.144E-02 0.012523 0.229E-04 958.7579 342 -279.600624 0.175E-03 0.560071 0.143E-02 0.012524 0.228E-04 961.7443 346 -279.600603 0.174E-03 0.559905 0.142E-02 0.012521 0.227E-04 964.3894 347 -279.600602 0.173E-03 0.559889 0.142E-02 0.012521 0.226E-04 965.6736 349 -279.600599 0.173E-03 0.559862 0.142E-02 0.012520 0.226E-04 967.0079 350 -279.600580 0.174E-03 0.559715 0.142E-02 0.012518 0.226E-04 968.2372 351 -279.600567 0.174E-03 0.559601 0.142E-02 0.012516 0.226E-04 969.6015 353 -279.600576 0.173E-03 0.559652 0.141E-02 0.012518 0.225E-04 971.3535 356 -279.600583 0.172E-03 0.559747 0.141E-02 0.012518 0.224E-04 972.7403 357 -279.600584 0.171E-03 0.559755 0.140E-02 0.012518 0.223E-04 974.7584 359 -279.600585 0.170E-03 0.559785 0.140E-02 0.012518 0.222E-04 977.0500 361 -279.600592 0.170E-03 0.559821 0.139E-02 0.012520 0.221E-04 979.4430 362 -279.600589 0.169E-03 0.559788 0.139E-02 0.012519 0.220E-04 980.9813 364 -279.600596 0.168E-03 0.559847 0.138E-02 0.012520 0.219E-04 982.7634 367 -279.600603 0.167E-03 0.559884 0.137E-02 0.012521 0.218E-04 984.1314 369 -279.600598 0.167E-03 0.559817 0.137E-02 0.012521 0.217E-04 985.5927 370 -279.600583 0.167E-03 0.559698 0.137E-02 0.012519 0.217E-04 987.5494 371 -279.600595 0.167E-03 0.559799 0.137E-02 0.012521 0.217E-04 989.3126 373 -279.600606 0.166E-03 0.559938 0.137E-02 0.012521 0.216E-04 990.5681 374 -279.600600 0.166E-03 0.559892 0.136E-02 0.012520 0.215E-04 992.2246 377 -279.600591 0.165E-03 0.559814 0.135E-02 0.012519 0.214E-04 993.3667 378 -279.600592 0.164E-03 0.559822 0.135E-02 0.012519 0.213E-04 994.7910 379 -279.600607 0.165E-03 0.559921 0.135E-02 0.012521 0.214E-04 996.3745 380 -279.600601 0.164E-03 0.559872 0.135E-02 0.012521 0.214E-04 997.7437 382 -279.600591 0.164E-03 0.559782 0.134E-02 0.012519 0.213E-04 1000.9086 385 -279.600573 0.163E-03 0.559629 0.134E-02 0.012517 0.212E-04 1002.3391 386 -279.600572 0.162E-03 0.559607 0.133E-02 0.012517 0.211E-04 1004.5718 387 -279.600581 0.162E-03 0.559673 0.133E-02 0.012519 0.211E-04 1006.3964 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.251669376811908E-002 ------- .. >>>>> [ RES MEM : 4.566921 GB ] [ VIRT MEM : 14.420437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3543.745983 s ] [ CPU TIME: 220476.016443 s ] <<<<< .. * Number of generators 655360 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.566921 GB ] [ VIRT MEM : 14.420437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3543.758275 s ] [ CPU TIME: 220476.028609 s ] <<<<< .. * Number of selectors 655360 * pt2_n_tasks_max 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9089337583033115 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.51921694 # PT2 -0.08134788 0.00016163 # rPT2 -0.08034226 0.00015963 # # E+PT2 -279.60056482 0.00016163 # E+rPT2 -279.59955920 0.00015963 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 4.780329375233565E-003 E = -279.519216939140 Variance = 0.559530970074361 +/- 1.327202983820768E-003 PT norm = 0.111878030766183 +/- 9.374886668437242E-005 PT2 = -8.134788343946736E-002 +/- 1.616261290947287E-004 rPT2 = -8.034226392527725E-002 +/- 1.596281128889154E-004 E+PT2 = -279.600564822579 +/- 1.616261290947287E-004 E+rPT2 = -279.599559203065 +/- 1.596281128889154E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.42595152692 Vee = 305.580749548807 Vecp = 0.000000000000000E+000 T = 279.218258624061 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0915 -279.63092821 -0.1039 -279.63041584 -0.1184 -279.62996767 -0.1364 -279.62910128 -0.1591 -279.62836503 -0.1876 -279.62829038 -0.2207 -279.62815826 =========== =================== * Number of unique alpha determinants 123549 * Number of unique beta determinants 123557 .. >>>>> [ RES MEM : 4.613407 GB ] [ VIRT MEM : 14.476616 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3845.008646 s ] [ CPU TIME: 221108.844200 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1310720 * Number of threads for diagonalization 128 * Memory(Gb) 2.484623603522778 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -279.5192169391 0.004780 0.240E-02 1 -279.5330524744 0.004467 0.129E-03 2 -279.5332750454 0.004476 0.108E-04 3 -279.5333053555 0.004502 0.146E-05 4 -279.5333103120 0.004511 0.239E-06 5 -279.5333111207 0.004510 0.339E-07 6 -279.5333112449 0.004510 0.554E-08 7 -279.5333112635 0.004509 0.838E-09 8 -279.5333112664 0.004509 0.136E-09 9 -279.5333112669 0.004508 0.259E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 6.032291 GB ] [ VIRT MEM : 16.183147 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6846.625250 s ] [ CPU TIME: 225333.667318 s ] <<<<< .. .. >>>>> [ RES MEM : 4.762794 GB ] [ VIRT MEM : 14.619171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6846.734618 s ] [ CPU TIME: 225347.665658 s ] <<<<< .. * Energy of state 1 -279.5333112668984 * S^2 of state 1 0.4508484708522105E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.746113 GB ] [ VIRT MEM : 14.617603 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6855.902628 s ] [ CPU TIME: 225482.016046 s ] <<<<< .. * Number of generators 1310720 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.437840 GB ] [ VIRT MEM : 14.292229 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6856.692898 s ] [ CPU TIME: 225558.962227 s ] <<<<< .. * Number of selectors 1310720 * pt2_n_tasks_max 132 * PT2 Energy denominator -279.5333112668984 .. >>>>> [ RES MEM : 4.630390 GB ] [ VIRT MEM : 14.486118 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6857.168276 s ] [ CPU TIME: 225613.863755 s ] <<<<< .. * Number of generators 1310720 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.630535 GB ] [ VIRT MEM : 14.486118 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6857.184719 s ] [ CPU TIME: 225613.880053 s ] <<<<< .. * Number of selectors 1310720 * pt2_n_tasks_max 132 * Number of tasks 1456788 * Number of fragmented tasks 9791 * Number of threads for PT2 128 * Memory (Gb) 25.16102381944656 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -279.603339 0.621E-03 0.493086 0.508E-02 0.010486 0.720E-04 414.8203 4 -279.604124 0.947E-03 0.500120 0.791E-02 0.010572 0.114E-03 478.6839 5 -279.604608 0.872E-03 0.502973 0.662E-02 0.010659 0.126E-03 532.9005 6 -279.604074 0.895E-03 0.498834 0.679E-02 0.010582 0.131E-03 589.9044 7 -279.604465 0.854E-03 0.503326 0.744E-02 0.010607 0.113E-03 633.4964 8 -279.604830 0.828E-03 0.505987 0.695E-02 0.010661 0.113E-03 689.3517 9 -279.604806 0.735E-03 0.505235 0.620E-02 0.010675 0.101E-03 741.9093 10 -279.604861 0.662E-03 0.505152 0.553E-02 0.010694 0.915E-04 753.1061 11 -279.605673 0.102E-02 0.512601 0.897E-02 0.010781 0.123E-03 762.5648 12 -279.605642 0.930E-03 0.512669 0.814E-02 0.010770 0.112E-03 791.0002 13 -279.605939 0.904E-03 0.515246 0.789E-02 0.010807 0.110E-03 801.7647 14 -279.606032 0.840E-03 0.515877 0.732E-02 0.010819 0.102E-03 832.1415 15 -279.605710 0.848E-03 0.512780 0.750E-02 0.010786 0.101E-03 853.0676 16 -279.605787 0.797E-03 0.513425 0.702E-02 0.010797 0.961E-04 856.1085 17 -279.605423 0.835E-03 0.510347 0.729E-02 0.010752 0.101E-03 864.6595 18 -279.605024 0.884E-03 0.507526 0.744E-02 0.010694 0.112E-03 879.0255 19 -279.605265 0.870E-03 0.509058 0.720E-02 0.010731 0.112E-03 912.8400 20 -279.605057 0.849E-03 0.507326 0.702E-02 0.010705 0.109E-03 948.0787 21 -279.604736 0.858E-03 0.505116 0.699E-02 0.010657 0.112E-03 951.4111 22 -279.604702 0.818E-03 0.505386 0.666E-02 0.010644 0.108E-03 966.6461 23 -279.604726 0.781E-03 0.505968 0.636E-02 0.010640 0.104E-03 971.6431 24 -279.604689 0.748E-03 0.505553 0.610E-02 0.010637 0.993E-04 986.2476 25 -279.604762 0.721E-03 0.506338 0.590E-02 0.010641 0.953E-04 994.5908 26 -279.604740 0.694E-03 0.506127 0.572E-02 0.010638 0.912E-04 1001.5722 27 -279.604665 0.672E-03 0.505476 0.554E-02 0.010629 0.883E-04 1033.4511 28 -279.604704 0.648E-03 0.505947 0.536E-02 0.010632 0.851E-04 1057.8556 29 -279.604472 0.673E-03 0.504298 0.553E-02 0.010598 0.889E-04 1077.8063 30 -279.604411 0.653E-03 0.503548 0.540E-02 0.010596 0.859E-04 1101.2511 31 -279.604231 0.663E-03 0.502090 0.551E-02 0.010572 0.863E-04 1109.9146 32 -279.604197 0.642E-03 0.501803 0.535E-02 0.010567 0.831E-04 1127.2335 33 -279.604179 0.623E-03 0.501497 0.519E-02 0.010569 0.805E-04 1137.9702 34 -279.604204 0.600E-03 0.501447 0.498E-02 0.010577 0.778E-04 1158.9700 35 -279.604237 0.583E-03 0.501798 0.484E-02 0.010580 0.755E-04 1168.2277 36 -279.604399 0.594E-03 0.502878 0.489E-02 0.010604 0.766E-04 1177.6127 37 -279.604458 0.580E-03 0.503308 0.477E-02 0.010612 0.749E-04 1183.6338 38 -279.604305 0.580E-03 0.502012 0.476E-02 0.010594 0.751E-04 1189.7972 39 -279.604462 0.587E-03 0.503151 0.478E-02 0.010616 0.765E-04 1198.1379 40 -279.604408 0.578E-03 0.502669 0.471E-02 0.010610 0.751E-04 1206.9721 41 -279.604422 0.563E-03 0.502869 0.460E-02 0.010610 0.732E-04 1223.5490 42 -279.604515 0.558E-03 0.503575 0.454E-02 0.010624 0.727E-04 1240.8543 43 -279.604549 0.548E-03 0.503690 0.448E-02 0.010631 0.713E-04 1253.4443 44 -279.604694 0.555E-03 0.504741 0.450E-02 0.010652 0.726E-04 1258.4881 45 -279.604621 0.547E-03 0.504262 0.443E-02 0.010640 0.719E-04 1267.6720 46 -279.604549 0.537E-03 0.503779 0.435E-02 0.010631 0.702E-04 1271.8957 47 -279.604410 0.544E-03 0.502652 0.441E-02 0.010613 0.710E-04 1283.0524 48 -279.604296 0.545E-03 0.501708 0.444E-02 0.010600 0.709E-04 1287.2999 49 -279.604367 0.539E-03 0.502070 0.436E-02 0.010613 0.706E-04 1294.5431 50 -279.604477 0.547E-03 0.503043 0.446E-02 0.010626 0.708E-04 1303.0662 51 -279.604498 0.536E-03 0.503253 0.437E-02 0.010628 0.695E-04 1309.1739 52 -279.604426 0.531E-03 0.502574 0.434E-02 0.010620 0.685E-04 1316.3819 53 -279.604341 0.527E-03 0.502143 0.425E-02 0.010606 0.690E-04 1319.1602 54 -279.604311 0.518E-03 0.501848 0.418E-02 0.010603 0.678E-04 1328.8715 55 -279.604328 0.508E-03 0.502190 0.412E-02 0.010602 0.665E-04 1334.4876 56 -279.604364 0.498E-03 0.502425 0.403E-02 0.010608 0.651E-04 1336.8804 58 -279.604412 0.485E-03 0.502738 0.393E-02 0.010614 0.634E-04 1346.6583 59 -279.604345 0.482E-03 0.502189 0.390E-02 0.010606 0.629E-04 1348.8909 60 -279.604417 0.481E-03 0.502728 0.390E-02 0.010616 0.623E-04 1355.8940 61 -279.604399 0.473E-03 0.502670 0.384E-02 0.010612 0.614E-04 1358.7637 62 -279.604423 0.466E-03 0.502708 0.377E-02 0.010617 0.606E-04 1364.5406 63 -279.604537 0.473E-03 0.503750 0.386E-02 0.010630 0.610E-04 1373.1177 65 -279.604567 0.460E-03 0.503901 0.376E-02 0.010636 0.594E-04 1378.1333 67 -279.604489 0.451E-03 0.503198 0.369E-02 0.010627 0.582E-04 1381.6965 68 -279.604474 0.444E-03 0.503043 0.364E-02 0.010626 0.574E-04 1387.6672 69 -279.604346 0.457E-03 0.502017 0.373E-02 0.010609 0.590E-04 1395.5580 71 -279.604331 0.450E-03 0.501886 0.369E-02 0.010608 0.580E-04 1405.1428 73 -279.604357 0.442E-03 0.502178 0.363E-02 0.010609 0.569E-04 1409.6298 74 -279.604311 0.441E-03 0.501760 0.361E-02 0.010605 0.568E-04 1418.6036 75 -279.604260 0.438E-03 0.501277 0.359E-02 0.010599 0.563E-04 1420.8795 76 -279.604214 0.435E-03 0.500877 0.357E-02 0.010594 0.559E-04 1425.2843 77 -279.604244 0.430E-03 0.501126 0.353E-02 0.010598 0.553E-04 1433.1568 78 -279.604237 0.424E-03 0.500954 0.349E-02 0.010599 0.546E-04 1439.9442 79 -279.604221 0.419E-03 0.500895 0.344E-02 0.010595 0.540E-04 1444.8867 80 -279.604255 0.415E-03 0.501083 0.340E-02 0.010601 0.536E-04 1449.6385 81 -279.604226 0.411E-03 0.500984 0.336E-02 0.010595 0.533E-04 1452.2529 82 -279.604200 0.407E-03 0.500624 0.334E-02 0.010594 0.526E-04 1457.3616 83 -279.604192 0.401E-03 0.500513 0.328E-02 0.010594 0.521E-04 1459.3856 84 -279.604233 0.398E-03 0.500801 0.326E-02 0.010600 0.518E-04 1468.7983 85 -279.604209 0.394E-03 0.500774 0.322E-02 0.010594 0.515E-04 1471.9721 86 -279.604194 0.390E-03 0.500588 0.319E-02 0.010593 0.509E-04 1478.2520 87 -279.604246 0.389E-03 0.501112 0.319E-02 0.010598 0.505E-04 1485.9486 88 -279.604212 0.386E-03 0.500843 0.317E-02 0.010594 0.501E-04 1487.0371 89 -279.604165 0.384E-03 0.500391 0.316E-02 0.010589 0.498E-04 1492.4970 90 -279.604227 0.378E-03 0.500859 0.309E-02 0.010598 0.494E-04 1494.8818 91 -279.604242 0.374E-03 0.501041 0.306E-02 0.010598 0.489E-04 1501.9920 92 -279.604260 0.370E-03 0.501209 0.303E-02 0.010600 0.484E-04 1506.9015 93 -279.604229 0.367E-03 0.500956 0.301E-02 0.010596 0.480E-04 1513.0240 94 -279.604209 0.364E-03 0.500696 0.299E-02 0.010595 0.475E-04 1514.3165 95 -279.604190 0.361E-03 0.500543 0.295E-02 0.010592 0.471E-04 1517.1996 96 -279.604186 0.357E-03 0.500582 0.292E-02 0.010591 0.466E-04 1522.8608 97 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0.260E-02 0.010581 0.410E-04 1596.6480 115 -279.604243 0.318E-03 0.501499 0.261E-02 0.010589 0.414E-04 1600.5510 117 -279.604304 0.320E-03 0.502025 0.264E-02 0.010596 0.415E-04 1602.6577 118 -279.604273 0.319E-03 0.501737 0.263E-02 0.010593 0.413E-04 1606.8213 119 -279.604232 0.319E-03 0.501406 0.263E-02 0.010587 0.413E-04 1608.2616 120 -279.604289 0.322E-03 0.501858 0.265E-02 0.010595 0.417E-04 1614.8198 121 -279.604298 0.319E-03 0.501961 0.263E-02 0.010595 0.413E-04 1617.9371 122 -279.604274 0.318E-03 0.501698 0.262E-02 0.010593 0.410E-04 1621.4771 123 -279.604277 0.315E-03 0.501756 0.260E-02 0.010593 0.407E-04 1628.6752 124 -279.604306 0.314E-03 0.502012 0.259E-02 0.010597 0.405E-04 1636.5835 125 -279.604267 0.314E-03 0.501720 0.258E-02 0.010591 0.406E-04 1646.8960 126 -279.604264 0.308E-03 0.501556 0.254E-02 0.010594 0.398E-04 1650.9537 127 -279.604296 0.307E-03 0.501893 0.254E-02 0.010597 0.396E-04 1653.2998 128 -279.604280 0.305E-03 0.501695 0.253E-02 0.010596 0.393E-04 1660.0272 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0.231E-02 0.010602 0.357E-04 1717.4378 146 -279.604321 0.278E-03 0.502091 0.230E-02 0.010600 0.356E-04 1724.2998 147 -279.604352 0.277E-03 0.502350 0.230E-02 0.010604 0.356E-04 1727.9753 148 -279.604342 0.274E-03 0.502272 0.227E-02 0.010602 0.353E-04 1731.1796 149 -279.604346 0.272E-03 0.502342 0.226E-02 0.010602 0.350E-04 1736.4752 151 -279.604322 0.269E-03 0.502123 0.223E-02 0.010600 0.346E-04 1742.0286 152 -279.604349 0.269E-03 0.502442 0.224E-02 0.010602 0.344E-04 1749.9792 153 -279.604354 0.267E-03 0.502480 0.223E-02 0.010602 0.342E-04 1754.7545 154 -279.604322 0.267E-03 0.502208 0.223E-02 0.010598 0.342E-04 1760.5326 155 -279.604341 0.266E-03 0.502332 0.222E-02 0.010601 0.342E-04 1767.2320 156 -279.604285 0.269E-03 0.501841 0.223E-02 0.010595 0.346E-04 1769.9979 157 -279.604306 0.268E-03 0.501942 0.222E-02 0.010599 0.346E-04 1774.0361 158 -279.604286 0.267E-03 0.501797 0.221E-02 0.010596 0.345E-04 1776.8252 159 -279.604259 0.267E-03 0.501611 0.221E-02 0.010592 0.346E-04 1781.5509 160 -279.604255 0.266E-03 0.501565 0.219E-02 0.010592 0.343E-04 1786.2108 162 -279.604229 0.263E-03 0.501351 0.217E-02 0.010588 0.340E-04 1789.5457 163 -279.604224 0.261E-03 0.501277 0.216E-02 0.010588 0.338E-04 1795.7513 165 -279.604205 0.257E-03 0.501153 0.213E-02 0.010585 0.332E-04 1802.2082 167 -279.604205 0.254E-03 0.501132 0.210E-02 0.010585 0.328E-04 1805.7292 168 -279.604188 0.253E-03 0.500965 0.210E-02 0.010584 0.327E-04 1809.2867 169 -279.604154 0.254E-03 0.500691 0.210E-02 0.010579 0.327E-04 1814.8945 170 -279.604153 0.252E-03 0.500703 0.209E-02 0.010579 0.326E-04 1821.1761 171 -279.604162 0.251E-03 0.500799 0.208E-02 0.010580 0.324E-04 1825.8839 172 -279.604185 0.251E-03 0.501007 0.208E-02 0.010583 0.323E-04 1832.0089 173 -279.604169 0.250E-03 0.500835 0.207E-02 0.010581 0.321E-04 1833.3267 174 -279.604140 0.250E-03 0.500569 0.208E-02 0.010578 0.321E-04 1836.7181 175 -279.604140 0.248E-03 0.500627 0.206E-02 0.010577 0.319E-04 1843.7752 176 -279.604154 0.247E-03 0.500695 0.205E-02 0.010580 0.318E-04 1846.1188 177 -279.604145 0.246E-03 0.500584 0.204E-02 0.010579 0.316E-04 1850.9633 179 -279.604121 0.244E-03 0.500367 0.202E-02 0.010577 0.314E-04 1853.2942 181 -279.604154 0.242E-03 0.500599 0.201E-02 0.010582 0.313E-04 1859.5122 182 -279.604139 0.242E-03 0.500486 0.200E-02 0.010580 0.312E-04 1867.3632 184 -279.604127 0.240E-03 0.500381 0.199E-02 0.010578 0.310E-04 1868.4092 185 -279.604076 0.239E-03 0.499943 0.198E-02 0.010572 0.309E-04 1870.6246 186 -279.604089 0.238E-03 0.500066 0.198E-02 0.010573 0.307E-04 1874.9319 187 -279.604071 0.238E-03 0.499946 0.197E-02 0.010570 0.307E-04 1876.5818 188 -279.604056 0.237E-03 0.499818 0.196E-02 0.010569 0.306E-04 1880.6555 189 -279.604055 0.236E-03 0.499797 0.195E-02 0.010569 0.304E-04 1883.6250 190 -279.604037 0.235E-03 0.499627 0.195E-02 0.010567 0.303E-04 1888.7846 191 -279.604046 0.234E-03 0.499656 0.194E-02 0.010569 0.302E-04 1892.8679 192 -279.604083 0.236E-03 0.499978 0.196E-02 0.010573 0.304E-04 1896.3492 193 -279.604128 0.236E-03 0.500319 0.196E-02 0.010579 0.304E-04 1900.1502 194 -279.604115 0.235E-03 0.500235 0.195E-02 0.010577 0.303E-04 1905.4075 195 -279.604124 0.234E-03 0.500302 0.194E-02 0.010579 0.301E-04 1907.6632 197 -279.604111 0.233E-03 0.500145 0.193E-02 0.010578 0.300E-04 1912.7767 198 -279.604113 0.232E-03 0.500177 0.192E-02 0.010578 0.299E-04 1917.2924 199 -279.604105 0.231E-03 0.500102 0.191E-02 0.010577 0.297E-04 1919.3763 201 -279.604116 0.234E-03 0.500289 0.194E-02 0.010577 0.300E-04 1921.6150 202 -279.604126 0.233E-03 0.500435 0.194E-02 0.010577 0.299E-04 1923.3179 203 -279.604124 0.232E-03 0.500367 0.193E-02 0.010578 0.297E-04 1927.8714 205 -279.604135 0.230E-03 0.500442 0.191E-02 0.010579 0.295E-04 1929.9586 206 -279.604158 0.230E-03 0.500657 0.192E-02 0.010582 0.295E-04 1932.4913 207 -279.604160 0.229E-03 0.500679 0.191E-02 0.010582 0.294E-04 1936.9803 209 -279.604194 0.228E-03 0.500929 0.190E-02 0.010587 0.293E-04 1940.0282 211 -279.604159 0.227E-03 0.500630 0.189E-02 0.010583 0.292E-04 1941.5254 213 -279.604190 0.228E-03 0.500925 0.191E-02 0.010586 0.292E-04 1945.1571 214 -279.604177 0.227E-03 0.500822 0.190E-02 0.010584 0.291E-04 1950.8735 215 -279.604144 0.228E-03 0.500570 0.190E-02 0.010579 0.291E-04 1953.7246 216 -279.604156 0.227E-03 0.500706 0.190E-02 0.010580 0.290E-04 1957.6953 217 -279.604165 0.226E-03 0.500762 0.189E-02 0.010582 0.289E-04 1959.8691 218 -279.604184 0.226E-03 0.500919 0.189E-02 0.010584 0.288E-04 1966.3989 220 -279.604203 0.226E-03 0.501130 0.190E-02 0.010585 0.288E-04 1968.7541 221 -279.604209 0.225E-03 0.501199 0.189E-02 0.010586 0.287E-04 1975.1263 224 -279.604198 0.223E-03 0.501088 0.187E-02 0.010585 0.283E-04 1980.4687 226 -279.604205 0.221E-03 0.501137 0.186E-02 0.010586 0.281E-04 1984.9245 227 -279.604225 0.221E-03 0.501331 0.186E-02 0.010588 0.281E-04 1987.0669 228 -279.604228 0.220E-03 0.501327 0.185E-02 0.010589 0.280E-04 1991.1150 229 -279.604203 0.221E-03 0.501077 0.186E-02 0.010587 0.280E-04 1996.3375 230 -279.604211 0.220E-03 0.501123 0.185E-02 0.010588 0.279E-04 1999.2571 231 -279.604224 0.220E-03 0.501252 0.185E-02 0.010589 0.280E-04 2002.5868 232 -279.604206 0.220E-03 0.501097 0.185E-02 0.010587 0.279E-04 2010.8866 235 -279.604226 0.218E-03 0.501223 0.183E-02 0.010590 0.277E-04 2012.8208 236 -279.604213 0.217E-03 0.501147 0.183E-02 0.010588 0.277E-04 2015.5507 239 -279.604233 0.215E-03 0.501315 0.181E-02 0.010591 0.274E-04 2019.5646 241 -279.604234 0.214E-03 0.501298 0.180E-02 0.010591 0.272E-04 2021.5145 242 -279.604225 0.213E-03 0.501194 0.179E-02 0.010591 0.271E-04 2025.8071 244 -279.604236 0.211E-03 0.501339 0.178E-02 0.010591 0.269E-04 2030.6290 245 -279.604232 0.211E-03 0.501323 0.178E-02 0.010590 0.268E-04 2034.3383 247 -279.604208 0.210E-03 0.501132 0.177E-02 0.010587 0.267E-04 2036.0719 248 -279.604241 0.212E-03 0.501275 0.179E-02 0.010594 0.268E-04 2041.2663 250 -279.604227 0.210E-03 0.501145 0.177E-02 0.010592 0.267E-04 2044.5335 251 -279.604224 0.209E-03 0.501115 0.177E-02 0.010592 0.266E-04 2049.7455 253 -279.604205 0.208E-03 0.500916 0.176E-02 0.010590 0.264E-04 2054.0588 255 -279.604264 0.211E-03 0.501403 0.178E-02 0.010597 0.267E-04 2057.7661 257 -279.604239 0.210E-03 0.501182 0.178E-02 0.010595 0.266E-04 2062.6872 258 -279.604241 0.210E-03 0.501183 0.177E-02 0.010595 0.265E-04 2067.2342 259 -279.604248 0.209E-03 0.501228 0.176E-02 0.010596 0.264E-04 2070.0103 260 -279.604233 0.209E-03 0.501088 0.176E-02 0.010594 0.264E-04 2074.2704 262 -279.604253 0.208E-03 0.501293 0.176E-02 0.010596 0.263E-04 2075.3185 263 -279.604260 0.207E-03 0.501338 0.175E-02 0.010597 0.262E-04 2079.3689 264 -279.604247 0.207E-03 0.501233 0.175E-02 0.010596 0.261E-04 2083.9279 266 -279.604270 0.207E-03 0.501380 0.175E-02 0.010599 0.262E-04 2089.2192 267 -279.604274 0.206E-03 0.501447 0.174E-02 0.010599 0.261E-04 2092.6280 268 -279.604265 0.206E-03 0.501353 0.174E-02 0.010598 0.260E-04 2095.0640 269 -279.604283 0.206E-03 0.501483 0.174E-02 0.010601 0.260E-04 2096.2221 270 -279.604289 0.205E-03 0.501545 0.173E-02 0.010601 0.259E-04 2099.2851 271 -279.604289 0.204E-03 0.501532 0.173E-02 0.010601 0.258E-04 2100.9385 272 -279.604270 0.205E-03 0.501370 0.173E-02 0.010599 0.259E-04 2106.2415 275 -279.604238 0.204E-03 0.501085 0.172E-02 0.010596 0.257E-04 2110.7867 276 -279.604252 0.203E-03 0.501194 0.172E-02 0.010597 0.257E-04 2114.0369 277 -279.604257 0.203E-03 0.501204 0.171E-02 0.010598 0.256E-04 2117.4608 279 -279.604260 0.201E-03 0.501223 0.170E-02 0.010599 0.255E-04 2122.6680 283 -279.604287 0.201E-03 0.501477 0.170E-02 0.010602 0.254E-04 2125.6726 284 -279.604278 0.201E-03 0.501391 0.169E-02 0.010601 0.253E-04 2128.8192 285 -279.604276 0.200E-03 0.501366 0.169E-02 0.010601 0.252E-04 2129.9675 287 -279.604284 0.199E-03 0.501504 0.167E-02 0.010600 0.251E-04 2133.9656 288 -279.604281 0.198E-03 0.501458 0.167E-02 0.010600 0.250E-04 2136.9554 289 -279.604283 0.197E-03 0.501490 0.166E-02 0.010600 0.249E-04 2138.2145 290 -279.604287 0.197E-03 0.501524 0.166E-02 0.010601 0.249E-04 2141.5794 291 -279.604292 0.196E-03 0.501585 0.165E-02 0.010601 0.248E-04 2142.6470 292 -279.604278 0.196E-03 0.501456 0.165E-02 0.010600 0.247E-04 2145.7610 293 -279.604312 0.198E-03 0.501774 0.168E-02 0.010603 0.250E-04 2149.4584 294 -279.604310 0.197E-03 0.501754 0.167E-02 0.010603 0.249E-04 2153.5119 296 -279.604299 0.196E-03 0.501669 0.166E-02 0.010601 0.247E-04 2156.2711 297 -279.604288 0.196E-03 0.501584 0.166E-02 0.010600 0.247E-04 2158.9049 298 -279.604285 0.195E-03 0.501567 0.165E-02 0.010600 0.246E-04 2161.5605 299 -279.604282 0.195E-03 0.501525 0.165E-02 0.010599 0.245E-04 2164.4184 300 -279.604309 0.196E-03 0.501714 0.165E-02 0.010603 0.248E-04 2166.6675 302 -279.604283 0.196E-03 0.501501 0.165E-02 0.010600 0.247E-04 2170.4023 303 -279.604264 0.196E-03 0.501355 0.165E-02 0.010598 0.248E-04 2171.9592 305 -279.604284 0.196E-03 0.501490 0.165E-02 0.010600 0.248E-04 2174.8364 306 -279.604316 0.197E-03 0.501801 0.166E-02 0.010603 0.249E-04 2179.1953 307 -279.604310 0.196E-03 0.501738 0.165E-02 0.010603 0.248E-04 2183.2878 308 -279.604320 0.196E-03 0.501837 0.165E-02 0.010604 0.248E-04 2185.8733 310 -279.604297 0.196E-03 0.501630 0.165E-02 0.010602 0.247E-04 2190.7402 311 -279.604316 0.196E-03 0.501796 0.165E-02 0.010604 0.248E-04 2193.2328 312 -279.604322 0.195E-03 0.501838 0.164E-02 0.010605 0.247E-04 2196.3697 313 -279.604299 0.196E-03 0.501645 0.165E-02 0.010602 0.248E-04 2198.2421 314 -279.604301 0.195E-03 0.501667 0.165E-02 0.010602 0.247E-04 2200.1721 316 -279.604293 0.195E-03 0.501586 0.164E-02 0.010601 0.246E-04 2204.5700 317 -279.604289 0.194E-03 0.501543 0.164E-02 0.010601 0.245E-04 2208.0617 319 -279.604318 0.194E-03 0.501778 0.164E-02 0.010605 0.245E-04 2210.7234 320 -279.604314 0.194E-03 0.501743 0.163E-02 0.010604 0.245E-04 2214.2156 322 -279.604316 0.193E-03 0.501775 0.162E-02 0.010604 0.243E-04 2219.0618 323 -279.604315 0.192E-03 0.501762 0.162E-02 0.010604 0.242E-04 2221.3351 325 -279.604255 0.190E-03 0.501299 0.160E-02 0.010596 0.240E-04 2223.2403 327 -279.604277 0.190E-03 0.501492 0.160E-02 0.010599 0.240E-04 2225.8498 328 -279.604270 0.189E-03 0.501453 0.159E-02 0.010598 0.239E-04 2231.4263 329 -279.604268 0.189E-03 0.501434 0.159E-02 0.010597 0.238E-04 2233.2463 330 -279.604262 0.188E-03 0.501384 0.158E-02 0.010597 0.238E-04 2235.2265 331 -279.604256 0.188E-03 0.501318 0.158E-02 0.010596 0.237E-04 2237.6204 332 -279.604255 0.187E-03 0.501329 0.158E-02 0.010595 0.237E-04 2238.8454 333 -279.604253 0.186E-03 0.501310 0.157E-02 0.010595 0.236E-04 2241.8679 336 -279.604255 0.186E-03 0.501314 0.157E-02 0.010596 0.235E-04 2245.6330 341 -279.604253 0.185E-03 0.501293 0.156E-02 0.010596 0.233E-04 2247.2504 342 -279.604253 0.184E-03 0.501282 0.155E-02 0.010596 0.232E-04 2251.1108 343 -279.604249 0.184E-03 0.501241 0.155E-02 0.010595 0.232E-04 2253.9110 344 -279.604232 0.184E-03 0.501096 0.155E-02 0.010593 0.232E-04 2255.0504 346 -279.604222 0.182E-03 0.500971 0.154E-02 0.010593 0.229E-04 2260.6911 348 -279.604243 0.182E-03 0.501166 0.154E-02 0.010595 0.229E-04 2262.0481 349 -279.604249 0.181E-03 0.501256 0.154E-02 0.010595 0.228E-04 2264.7212 350 -279.604267 0.181E-03 0.501414 0.154E-02 0.010597 0.228E-04 2267.2818 351 -279.604261 0.181E-03 0.501355 0.154E-02 0.010596 0.228E-04 2269.3028 352 -279.604280 0.181E-03 0.501533 0.154E-02 0.010598 0.228E-04 2272.4263 353 -279.604283 0.181E-03 0.501582 0.154E-02 0.010598 0.227E-04 2273.6881 356 -279.604265 0.180E-03 0.501392 0.153E-02 0.010597 0.226E-04 2276.4020 357 -279.604251 0.180E-03 0.501281 0.153E-02 0.010595 0.226E-04 2278.9951 358 -279.604254 0.180E-03 0.501340 0.153E-02 0.010595 0.226E-04 2280.4611 359 -279.604273 0.181E-03 0.501497 0.153E-02 0.010597 0.227E-04 2284.1534 360 -279.604263 0.180E-03 0.501431 0.153E-02 0.010596 0.226E-04 2286.9028 361 -279.604268 0.180E-03 0.501461 0.153E-02 0.010597 0.226E-04 2290.0901 363 -279.604287 0.179E-03 0.501609 0.152E-02 0.010599 0.225E-04 2293.7092 364 -279.604292 0.180E-03 0.501611 0.153E-02 0.010601 0.226E-04 2296.6270 367 -279.604293 0.180E-03 0.501620 0.153E-02 0.010601 0.225E-04 2299.8201 369 -279.604316 0.180E-03 0.501834 0.153E-02 0.010603 0.225E-04 2301.5700 370 -279.604326 0.179E-03 0.501902 0.152E-02 0.010605 0.225E-04 2304.5620 371 -279.604336 0.179E-03 0.501971 0.152E-02 0.010606 0.225E-04 2306.4102 372 -279.604334 0.179E-03 0.501945 0.152E-02 0.010606 0.224E-04 2309.5227 373 -279.604331 0.178E-03 0.501913 0.151E-02 0.010606 0.223E-04 2311.9914 374 -279.604333 0.178E-03 0.501940 0.151E-02 0.010606 0.223E-04 2313.7115 375 -279.604328 0.177E-03 0.501896 0.151E-02 0.010605 0.222E-04 2316.5392 377 -279.604338 0.177E-03 0.501934 0.151E-02 0.010607 0.223E-04 2318.1670 378 -279.604344 0.177E-03 0.501971 0.150E-02 0.010608 0.222E-04 2320.3549 379 -279.604340 0.177E-03 0.501933 0.150E-02 0.010608 0.222E-04 2322.8675 380 -279.604343 0.176E-03 0.501945 0.150E-02 0.010608 0.221E-04 2326.5795 382 -279.604356 0.176E-03 0.502052 0.149E-02 0.010610 0.220E-04 2330.0760 384 -279.604338 0.175E-03 0.501925 0.149E-02 0.010607 0.220E-04 2333.1384 385 -279.604336 0.175E-03 0.501903 0.148E-02 0.010607 0.220E-04 2335.5882 386 -279.604328 0.175E-03 0.501832 0.148E-02 0.010606 0.219E-04 2337.8803 387 -279.604319 0.174E-03 0.501761 0.148E-02 0.010605 0.219E-04 2340.7692 388 -279.604331 0.174E-03 0.501863 0.148E-02 0.010606 0.219E-04 2343.4210 389 -279.604334 0.174E-03 0.501883 0.147E-02 0.010607 0.218E-04 2344.8859 390 -279.604323 0.174E-03 0.501802 0.147E-02 0.010605 0.218E-04 2350.2281 393 -279.604366 0.175E-03 0.502146 0.148E-02 0.010611 0.220E-04 2351.7251 394 -279.604370 0.173E-03 0.502228 0.146E-02 0.010610 0.217E-04 2354.7083 395 -279.604375 0.172E-03 0.502265 0.146E-02 0.010611 0.216E-04 2358.2262 398 -279.604375 0.172E-03 0.502261 0.145E-02 0.010611 0.215E-04 2362.0033 400 -279.604390 0.171E-03 0.502398 0.145E-02 0.010613 0.215E-04 2364.4441 402 -279.604429 0.172E-03 0.502703 0.146E-02 0.010618 0.217E-04 2368.3888 403 -279.604426 0.172E-03 0.502680 0.146E-02 0.010618 0.216E-04 2371.9621 405 -279.604416 0.173E-03 0.502606 0.146E-02 0.010616 0.217E-04 2378.7407 406 -279.604415 0.172E-03 0.502592 0.146E-02 0.010616 0.217E-04 2380.1382 410 -279.604414 0.172E-03 0.502555 0.145E-02 0.010617 0.216E-04 2381.8181 411 -279.604420 0.171E-03 0.502612 0.145E-02 0.010617 0.215E-04 2384.2768 412 -279.604422 0.171E-03 0.502627 0.144E-02 0.010617 0.215E-04 2386.8623 413 -279.604421 0.170E-03 0.502607 0.144E-02 0.010618 0.214E-04 2388.1556 415 -279.604437 0.170E-03 0.502726 0.144E-02 0.010620 0.214E-04 2389.9465 417 -279.604429 0.169E-03 0.502680 0.143E-02 0.010618 0.213E-04 2392.4151 418 -279.604431 0.169E-03 0.502698 0.143E-02 0.010619 0.213E-04 2394.4216 420 -279.604429 0.168E-03 0.502688 0.142E-02 0.010618 0.212E-04 2396.5318 421 -279.604439 0.168E-03 0.502754 0.142E-02 0.010620 0.212E-04 2399.9511 422 -279.604431 0.168E-03 0.502685 0.142E-02 0.010619 0.211E-04 2402.7963 423 -279.604415 0.168E-03 0.502543 0.142E-02 0.010617 0.212E-04 2406.0238 424 -279.604406 0.168E-03 0.502467 0.142E-02 0.010616 0.211E-04 2407.3661 426 -279.604415 0.167E-03 0.502483 0.141E-02 0.010618 0.211E-04 2414.4218 430 -279.604432 0.166E-03 0.502628 0.140E-02 0.010620 0.210E-04 2416.5434 431 -279.604428 0.166E-03 0.502604 0.140E-02 0.010620 0.209E-04 2417.8741 432 -279.604432 0.166E-03 0.502634 0.140E-02 0.010620 0.209E-04 2419.5615 433 -279.604427 0.165E-03 0.502593 0.139E-02 0.010620 0.209E-04 2421.5779 436 -279.604439 0.166E-03 0.502689 0.140E-02 0.010621 0.209E-04 2423.9886 438 -279.604430 0.166E-03 0.502603 0.140E-02 0.010620 0.209E-04 2425.0754 439 -279.604423 0.165E-03 0.502543 0.139E-02 0.010619 0.208E-04 2426.8181 440 -279.604423 0.165E-03 0.502542 0.139E-02 0.010619 0.208E-04 2429.9431 442 -279.604405 0.165E-03 0.502372 0.139E-02 0.010617 0.208E-04 2434.0450 445 -279.604436 0.165E-03 0.502652 0.139E-02 0.010621 0.207E-04 2436.5155 446 -279.604441 0.165E-03 0.502681 0.139E-02 0.010622 0.207E-04 2440.4905 450 -279.604431 0.164E-03 0.502563 0.138E-02 0.010621 0.206E-04 2441.7859 452 -279.604465 0.164E-03 0.502830 0.138E-02 0.010625 0.206E-04 2443.9010 453 -279.604453 0.164E-03 0.502735 0.138E-02 0.010624 0.206E-04 2445.2101 454 -279.604450 0.163E-03 0.502716 0.138E-02 0.010624 0.205E-04 2447.4027 455 -279.604450 0.163E-03 0.502730 0.138E-02 0.010623 0.205E-04 2449.5683 456 -279.604456 0.163E-03 0.502784 0.137E-02 0.010624 0.205E-04 2451.1658 457 -279.604462 0.162E-03 0.502826 0.137E-02 0.010625 0.204E-04 2452.7520 459 -279.604470 0.162E-03 0.502883 0.137E-02 0.010626 0.204E-04 2454.5905 462 -279.604467 0.161E-03 0.502866 0.136E-02 0.010626 0.203E-04 2457.1615 463 -279.604465 0.161E-03 0.502827 0.136E-02 0.010626 0.203E-04 2459.4726 467 -279.604468 0.160E-03 0.502859 0.135E-02 0.010626 0.202E-04 2461.3299 470 -279.604453 0.159E-03 0.502735 0.135E-02 0.010624 0.201E-04 2463.0928 472 -279.604442 0.159E-03 0.502640 0.134E-02 0.010623 0.200E-04 2465.9464 473 -279.604438 0.159E-03 0.502606 0.134E-02 0.010622 0.200E-04 2467.2734 474 -279.604448 0.159E-03 0.502670 0.134E-02 0.010624 0.200E-04 2469.8301 476 -279.604449 0.158E-03 0.502692 0.134E-02 0.010624 0.200E-04 2471.1722 477 -279.604446 0.158E-03 0.502664 0.133E-02 0.010623 0.199E-04 2473.2895 479 -279.604448 0.158E-03 0.502689 0.133E-02 0.010623 0.199E-04 2475.4938 480 -279.604452 0.158E-03 0.502724 0.133E-02 0.010624 0.199E-04 2476.6893 481 -279.604457 0.157E-03 0.502768 0.133E-02 0.010624 0.198E-04 2478.7557 483 -279.604447 0.157E-03 0.502681 0.133E-02 0.010623 0.198E-04 2481.5606 484 -279.604425 0.158E-03 0.502488 0.133E-02 0.010621 0.199E-04 2486.2335 487 -279.604406 0.157E-03 0.502335 0.133E-02 0.010618 0.198E-04 2488.4374 488 -279.604415 0.157E-03 0.502421 0.133E-02 0.010619 0.198E-04 2490.1730 489 -279.604405 0.157E-03 0.502347 0.133E-02 0.010618 0.198E-04 2492.6835 490 -279.604399 0.157E-03 0.502297 0.132E-02 0.010617 0.198E-04 2494.6004 491 -279.604399 0.157E-03 0.502298 0.132E-02 0.010617 0.197E-04 2497.1020 492 -279.604401 0.156E-03 0.502308 0.132E-02 0.010618 0.197E-04 2499.0158 493 -279.604401 0.156E-03 0.502307 0.132E-02 0.010617 0.196E-04 2501.1616 495 -279.604398 0.156E-03 0.502290 0.131E-02 0.010617 0.196E-04 2503.2697 496 -279.604394 0.155E-03 0.502250 0.131E-02 0.010617 0.196E-04 2504.7823 497 -279.604400 0.155E-03 0.502288 0.131E-02 0.010618 0.195E-04 2507.6590 502 -279.604398 0.155E-03 0.502291 0.131E-02 0.010617 0.195E-04 2509.4541 503 -279.604397 0.155E-03 0.502274 0.131E-02 0.010617 0.195E-04 2510.7868 506 -279.604388 0.154E-03 0.502201 0.130E-02 0.010616 0.194E-04 2512.4173 507 -279.604391 0.154E-03 0.502222 0.130E-02 0.010616 0.194E-04 2513.7131 509 -279.604407 0.154E-03 0.502344 0.130E-02 0.010619 0.194E-04 2515.7785 511 -279.604401 0.153E-03 0.502286 0.129E-02 0.010618 0.193E-04 2518.2776 514 -279.604389 0.153E-03 0.502176 0.129E-02 0.010617 0.192E-04 2519.9088 516 -279.604387 0.152E-03 0.502159 0.128E-02 0.010616 0.192E-04 2523.1277 518 -279.604419 0.150E-03 0.502380 0.127E-02 0.010621 0.189E-04 2524.5189 520 -279.604412 0.150E-03 0.502303 0.127E-02 0.010620 0.189E-04 2527.6915 522 -279.604411 0.149E-03 0.502289 0.126E-02 0.010620 0.188E-04 2530.9449 528 -279.604400 0.148E-03 0.502200 0.125E-02 0.010619 0.186E-04 2532.5393 530 -279.604395 0.148E-03 0.502158 0.125E-02 0.010618 0.186E-04 2534.5546 531 -279.604392 0.147E-03 0.502133 0.124E-02 0.010618 0.185E-04 2537.6442 533 -279.604385 0.147E-03 0.502061 0.124E-02 0.010617 0.185E-04 2539.3240 534 -279.604389 0.147E-03 0.502084 0.124E-02 0.010618 0.185E-04 2540.8093 535 -279.604397 0.147E-03 0.502153 0.124E-02 0.010619 0.185E-04 2541.8666 536 -279.604400 0.147E-03 0.502161 0.124E-02 0.010620 0.185E-04 2543.7156 539 -279.604391 0.146E-03 0.502077 0.123E-02 0.010619 0.184E-04 2546.6981 540 -279.604397 0.146E-03 0.502142 0.123E-02 0.010619 0.184E-04 2547.9471 541 -279.604396 0.145E-03 0.502122 0.123E-02 0.010619 0.183E-04 2549.9770 542 -279.604395 0.145E-03 0.502108 0.123E-02 0.010619 0.183E-04 2551.5970 544 -279.604396 0.145E-03 0.502107 0.122E-02 0.010619 0.182E-04 2554.6712 545 -279.604396 0.145E-03 0.502101 0.122E-02 0.010619 0.182E-04 2557.4744 547 -279.604396 0.144E-03 0.502086 0.122E-02 0.010620 0.181E-04 2558.8145 548 -279.604390 0.144E-03 0.502035 0.122E-02 0.010619 0.181E-04 2562.1674 552 -279.604383 0.143E-03 0.502002 0.121E-02 0.010618 0.180E-04 2564.2860 553 -279.604389 0.143E-03 0.502057 0.121E-02 0.010618 0.180E-04 2568.7049 556 -279.604377 0.142E-03 0.501949 0.120E-02 0.010617 0.179E-04 2571.2537 557 -279.604387 0.142E-03 0.502051 0.121E-02 0.010618 0.179E-04 2572.4992 558 -279.604382 0.142E-03 0.502005 0.120E-02 0.010617 0.179E-04 2574.1944 559 -279.604387 0.142E-03 0.502037 0.120E-02 0.010618 0.179E-04 2576.9269 562 -279.604338 0.141E-03 0.501631 0.119E-02 0.010612 0.178E-04 2579.6924 563 -279.604327 0.141E-03 0.501543 0.120E-02 0.010611 0.178E-04 2582.7729 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.061066498180547E-002 ------- .. >>>>> [ RES MEM : 4.699783 GB ] [ VIRT MEM : 14.633625 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9447.616393 s ] [ CPU TIME: 555011.149856 s ] <<<<< .. * Number of generators 1310720 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.680470 GB ] [ VIRT MEM : 14.614578 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9447.647489 s ] [ CPU TIME: 555011.180824 s ] <<<<< .. * Number of selectors 1310720 * pt2_n_tasks_max 132 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9207120684588910 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.53331127 # PT2 -0.07101547 0.00014145 # rPT2 -0.07026986 0.00013996 # # E+PT2 -279.60432674 0.00014145 # E+rPT2 -279.60358113 0.00013996 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 4.508484708522105E-003 E = -279.533311266898 Variance = 0.501542993413740 +/- 1.195243590371129E-003 PT norm = 0.103008082118858 +/- 8.659832904016319E-005 PT2 = -7.101546973773193E-002 +/- 1.414496481571644E-004 rPT2 = -7.026985979710640E-002 +/- 1.399645314050896E-004 E+PT2 = -279.604326736636 +/- 1.414496481571644E-004 E+rPT2 = -279.603581126696 +/- 1.399645314050896E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.43772786739 Vee = 305.551183947939 Vecp = 0.000000000000000E+000 T = 279.245506237637 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0803 -279.63163997 -0.0915 -279.63129116 -0.1039 -279.63084726 -0.1184 -279.63040795 -0.1364 -279.62965599 -0.1591 -279.62894277 -0.1876 -279.62873615 =========== =================== * Number of unique alpha determinants 209958 * Number of unique beta determinants 209978 .. >>>>> [ RES MEM : 4.665455 GB ] [ VIRT MEM : 14.639538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10308.292304 s ] [ CPU TIME: 556377.962252 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2621440 * Number of threads for diagonalization 128 * Memory(Gb) 4.774179231375456 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -279.5333112669 0.004508 0.210E-02 1 -279.5458595734 0.004114 0.220E-03 2 -279.5461120399 0.004157 0.150E-04 3 -279.5461511879 0.004184 0.181E-05 4 -279.5461575531 0.004190 0.325E-06 5 -279.5461588229 0.004186 0.532E-07 6 -279.5461590329 0.004182 0.896E-08 7 -279.5461590687 0.004181 0.171E-08 8 -279.5461590752 0.004180 0.326E-09 9 -279.5461590765 0.004179 0.753E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.563278 GB ] [ VIRT MEM : 18.087654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18867.186517 s ] [ CPU TIME: 567052.464856 s ] <<<<< .. .. >>>>> [ RES MEM : 5.024265 GB ] [ VIRT MEM : 14.961178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18867.425529 s ] [ CPU TIME: 567069.989313 s ] <<<<< .. * Energy of state 1 -279.5461590764678 * S^2 of state 1 0.4179226954309558E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 5.018631 GB ] [ VIRT MEM : 14.971436 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18885.351231 s ] [ CPU TIME: 567248.366688 s ] <<<<< .. * Number of generators 2621434 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.585110 GB ] [ VIRT MEM : 14.537415 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18886.786390 s ] [ CPU TIME: 567359.353579 s ] <<<<< .. * Number of selectors 2621434 * pt2_n_tasks_max 263 * PT2 Energy denominator -279.5461590764678 .. >>>>> [ RES MEM : 4.975990 GB ] [ VIRT MEM : 14.929028 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18887.773735 s ] [ CPU TIME: 567451.114417 s ] <<<<< .. * Number of generators 2621434 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.975990 GB ] [ VIRT MEM : 14.929028 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18887.807343 s ] [ CPU TIME: 567451.147894 s ] <<<<< .. * Number of selectors 2621434 * pt2_n_tasks_max 263 * Number of tasks 2881548 * Number of fragmented tasks 10639 * Number of threads for PT2 128 * Memory (Gb) 50.31263114206493 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -279.610950 0.291E-02 0.469236 0.219E-01 0.009420 0.416E-03 2162.0162 4 -279.610552 0.201E-02 0.467178 0.152E-01 0.009354 0.285E-03 2518.8721 5 -279.609770 0.174E-02 0.461409 0.130E-01 0.009234 0.251E-03 2869.4952 6 -279.609535 0.144E-02 0.461300 0.108E-01 0.009173 0.211E-03 3206.8372 7 -279.610105 0.136E-02 0.465397 0.102E-01 0.009254 0.195E-03 3404.0513 8 -279.609271 0.145E-02 0.459120 0.109E-01 0.009138 0.207E-03 3696.8405 9 -279.609034 0.130E-02 0.457787 0.962E-02 0.009097 0.187E-03 3970.9175 10 -279.609177 0.116E-02 0.459946 0.892E-02 0.009097 0.165E-03 4043.8451 11 -279.608896 0.109E-02 0.457012 0.853E-02 0.009073 0.151E-03 4087.5639 12 -279.609034 0.100E-02 0.457687 0.788E-02 0.009098 0.140E-03 4254.9044 13 -279.608677 0.980E-03 0.454705 0.780E-02 0.009053 0.135E-03 4312.0245 14 -279.608287 0.989E-03 0.451386 0.797E-02 0.009004 0.134E-03 4456.3267 15 -279.608169 0.928E-03 0.450512 0.746E-02 0.008987 0.126E-03 4593.2173 16 -279.608377 0.888E-03 0.453126 0.742E-02 0.008998 0.117E-03 4620.9353 17 -279.608467 0.838E-03 0.454168 0.704E-02 0.009003 0.110E-03 4666.9551 18 -279.608514 0.792E-03 0.454453 0.667E-02 0.009011 0.104E-03 4764.3978 19 -279.609052 0.926E-03 0.459102 0.787E-02 0.009077 0.119E-03 4984.7140 20 -279.608894 0.892E-03 0.458045 0.754E-02 0.009052 0.115E-03 5145.2459 21 -279.608920 0.857E-03 0.458082 0.723E-02 0.009058 0.111E-03 5181.9457 22 -279.608669 0.855E-03 0.456072 0.718E-02 0.009027 0.110E-03 5232.7063 23 -279.608705 0.821E-03 0.456425 0.691E-02 0.009031 0.105E-03 5293.6154 24 -279.608576 0.796E-03 0.455093 0.675E-02 0.009019 0.102E-03 5385.1137 25 -279.608395 0.783E-03 0.453482 0.663E-02 0.009001 0.995E-04 5431.0367 26 -279.608367 0.752E-03 0.452947 0.639E-02 0.009003 0.955E-04 5469.7046 27 -279.608309 0.726E-03 0.452313 0.618E-02 0.008999 0.920E-04 5648.6235 28 -279.608410 0.708E-03 0.452998 0.598E-02 0.009013 0.898E-04 5766.2739 29 -279.608421 0.683E-03 0.453093 0.577E-02 0.009013 0.866E-04 5879.8872 30 -279.608478 0.659E-03 0.453529 0.556E-02 0.009023 0.840E-04 6003.3864 31 -279.608364 0.644E-03 0.452534 0.542E-02 0.009009 0.823E-04 6045.4673 32 -279.608284 0.633E-03 0.451637 0.536E-02 0.009003 0.802E-04 6144.4087 33 -279.608305 0.613E-03 0.451834 0.520E-02 0.009005 0.778E-04 6205.6885 34 -279.608266 0.595E-03 0.451408 0.507E-02 0.009002 0.751E-04 6317.2791 35 -279.608166 0.586E-03 0.450737 0.496E-02 0.008987 0.746E-04 6363.6431 36 -279.608227 0.574E-03 0.451341 0.486E-02 0.008993 0.728E-04 6409.6343 37 -279.608267 0.560E-03 0.451683 0.474E-02 0.008998 0.710E-04 6452.9167 38 -279.608166 0.554E-03 0.450773 0.471E-02 0.008987 0.700E-04 6479.7008 39 -279.608319 0.557E-03 0.452167 0.473E-02 0.009005 0.704E-04 6524.4597 40 -279.608378 0.546E-03 0.452701 0.464E-02 0.009011 0.689E-04 6568.6376 41 -279.608171 0.572E-03 0.450764 0.493E-02 0.008989 0.708E-04 6653.5154 42 -279.608305 0.574E-03 0.451979 0.496E-02 0.009004 0.707E-04 6729.0063 43 -279.608263 0.564E-03 0.451810 0.487E-02 0.008994 0.697E-04 6804.4634 44 -279.608350 0.561E-03 0.452470 0.483E-02 0.009007 0.694E-04 6833.4038 45 -279.608280 0.550E-03 0.451682 0.475E-02 0.009002 0.682E-04 6862.7368 46 -279.608364 0.545E-03 0.452594 0.473E-02 0.009010 0.671E-04 6868.7325 47 -279.608401 0.534E-03 0.452867 0.464E-02 0.009015 0.658E-04 6921.8032 48 -279.608282 0.538E-03 0.451548 0.472E-02 0.009005 0.657E-04 6941.3601 49 -279.608227 0.530E-03 0.451335 0.462E-02 0.008994 0.653E-04 6968.7523 50 -279.608275 0.521E-03 0.451849 0.456E-02 0.008999 0.641E-04 7009.5904 51 -279.608177 0.526E-03 0.451121 0.458E-02 0.008985 0.648E-04 7044.0659 52 -279.608215 0.517E-03 0.451429 0.450E-02 0.008990 0.637E-04 7071.7595 53 -279.608227 0.508E-03 0.451483 0.442E-02 0.008993 0.626E-04 7090.2307 54 -279.608209 0.498E-03 0.451537 0.435E-02 0.008989 0.611E-04 7128.5044 55 -279.608258 0.491E-03 0.451837 0.428E-02 0.008997 0.606E-04 7161.0028 56 -279.608219 0.484E-03 0.451335 0.423E-02 0.008995 0.595E-04 7172.6533 57 -279.608105 0.489E-03 0.450346 0.427E-02 0.008981 0.601E-04 7174.1109 58 -279.608160 0.483E-03 0.450864 0.423E-02 0.008987 0.594E-04 7215.8220 59 -279.608152 0.475E-03 0.450815 0.416E-02 0.008987 0.583E-04 7220.4539 60 -279.608068 0.475E-03 0.450121 0.415E-02 0.008975 0.584E-04 7246.6803 61 -279.608070 0.467E-03 0.450210 0.408E-02 0.008974 0.574E-04 7271.9561 62 -279.608016 0.463E-03 0.449782 0.403E-02 0.008967 0.570E-04 7295.6112 63 -279.608007 0.455E-03 0.449733 0.397E-02 0.008965 0.561E-04 7334.9358 64 -279.608017 0.448E-03 0.449827 0.391E-02 0.008966 0.552E-04 7344.5110 65 -279.607936 0.449E-03 0.449115 0.391E-02 0.008957 0.552E-04 7359.4509 67 -279.607879 0.436E-03 0.448510 0.381E-02 0.008953 0.537E-04 7378.8177 68 -279.607937 0.434E-03 0.449022 0.379E-02 0.008959 0.532E-04 7406.2356 69 -279.607938 0.428E-03 0.449049 0.373E-02 0.008959 0.524E-04 7442.0958 70 -279.607981 0.424E-03 0.449336 0.369E-02 0.008965 0.520E-04 7447.3223 71 -279.607970 0.419E-03 0.449389 0.364E-02 0.008961 0.517E-04 7486.8823 72 -279.608007 0.414E-03 0.449694 0.360E-02 0.008966 0.511E-04 7491.5921 73 -279.608000 0.409E-03 0.449622 0.355E-02 0.008965 0.504E-04 7507.2253 74 -279.608009 0.403E-03 0.449787 0.350E-02 0.008965 0.497E-04 7550.0023 75 -279.607962 0.401E-03 0.449340 0.349E-02 0.008960 0.493E-04 7564.6401 76 -279.607932 0.396E-03 0.449040 0.345E-02 0.008957 0.487E-04 7585.1696 77 -279.607883 0.394E-03 0.448566 0.344E-02 0.008952 0.483E-04 7625.9324 78 -279.607841 0.391E-03 0.448315 0.341E-02 0.008946 0.481E-04 7656.1456 79 -279.607840 0.387E-03 0.448350 0.338E-02 0.008945 0.474E-04 7661.6340 80 -279.607806 0.384E-03 0.448094 0.334E-02 0.008941 0.471E-04 7702.1751 81 -279.607795 0.379E-03 0.447904 0.331E-02 0.008941 0.465E-04 7720.9158 82 -279.607793 0.374E-03 0.447909 0.327E-02 0.008940 0.459E-04 7752.9821 83 -279.607810 0.370E-03 0.447979 0.323E-02 0.008943 0.455E-04 7756.4528 84 -279.607868 0.373E-03 0.448314 0.323E-02 0.008953 0.464E-04 7787.6161 85 -279.607842 0.370E-03 0.448134 0.320E-02 0.008949 0.461E-04 7813.2779 86 -279.607779 0.371E-03 0.447510 0.322E-02 0.008943 0.459E-04 7849.8072 87 -279.607763 0.367E-03 0.447380 0.319E-02 0.008941 0.454E-04 7887.2369 89 -279.607685 0.364E-03 0.446648 0.317E-02 0.008932 0.449E-04 7909.8122 90 -279.607681 0.360E-03 0.446693 0.314E-02 0.008930 0.445E-04 7918.6703 91 -279.607725 0.359E-03 0.447214 0.315E-02 0.008933 0.441E-04 7959.2844 92 -279.607674 0.358E-03 0.446820 0.313E-02 0.008927 0.441E-04 7982.4776 93 -279.607605 0.361E-03 0.446299 0.314E-02 0.008918 0.446E-04 8006.8085 94 -279.607548 0.362E-03 0.445826 0.315E-02 0.008910 0.447E-04 8016.5241 95 -279.607483 0.364E-03 0.445270 0.316E-02 0.008902 0.449E-04 8022.8943 96 -279.607424 0.365E-03 0.444789 0.317E-02 0.008895 0.451E-04 8046.7788 97 -279.607405 0.362E-03 0.444601 0.314E-02 0.008893 0.447E-04 8081.6724 98 -279.607404 0.358E-03 0.444521 0.311E-02 0.008894 0.443E-04 8098.2312 100 -279.607393 0.351E-03 0.444329 0.304E-02 0.008894 0.434E-04 8121.3051 101 -279.607404 0.347E-03 0.444432 0.302E-02 0.008895 0.430E-04 8136.8720 102 -279.607376 0.345E-03 0.444107 0.300E-02 0.008893 0.426E-04 8137.8745 103 -279.607408 0.343E-03 0.444454 0.299E-02 0.008896 0.423E-04 8177.0012 104 -279.607391 0.340E-03 0.444331 0.297E-02 0.008894 0.419E-04 8212.1713 105 -279.607400 0.337E-03 0.444453 0.294E-02 0.008894 0.415E-04 8251.3425 107 -279.607402 0.337E-03 0.444426 0.294E-02 0.008895 0.415E-04 8268.5688 109 -279.607341 0.332E-03 0.443837 0.290E-02 0.008889 0.407E-04 8283.5593 110 -279.607338 0.329E-03 0.443740 0.288E-02 0.008889 0.404E-04 8310.5111 111 -279.607393 0.330E-03 0.444236 0.289E-02 0.008895 0.404E-04 8341.2815 112 -279.607380 0.327E-03 0.444173 0.287E-02 0.008893 0.401E-04 8345.5297 113 -279.607411 0.326E-03 0.444376 0.285E-02 0.008897 0.401E-04 8373.4432 114 -279.607400 0.323E-03 0.444279 0.283E-02 0.008896 0.397E-04 8405.9032 115 -279.607471 0.328E-03 0.444836 0.286E-02 0.008906 0.405E-04 8427.8634 116 -279.607481 0.326E-03 0.444861 0.283E-02 0.008908 0.402E-04 8430.8971 117 -279.607422 0.328E-03 0.444399 0.285E-02 0.008900 0.406E-04 8438.7021 118 -279.607388 0.327E-03 0.444164 0.283E-02 0.008895 0.406E-04 8457.2983 119 -279.607451 0.331E-03 0.444655 0.285E-02 0.008903 0.412E-04 8462.7248 120 -279.607479 0.329E-03 0.444952 0.284E-02 0.008906 0.410E-04 8500.6133 121 -279.607441 0.332E-03 0.444559 0.285E-02 0.008902 0.414E-04 8503.4205 122 -279.607474 0.330E-03 0.444900 0.285E-02 0.008906 0.411E-04 8529.9406 123 -279.607481 0.328E-03 0.444975 0.283E-02 0.008906 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14395.3406 712 -279.607852 0.135E-03 0.447628 0.116E-02 0.008956 0.167E-04 14396.9863 713 -279.607858 0.135E-03 0.447675 0.116E-02 0.008957 0.167E-04 14409.6374 714 -279.607858 0.134E-03 0.447666 0.116E-02 0.008957 0.166E-04 14412.6292 715 -279.607864 0.134E-03 0.447714 0.116E-02 0.008958 0.166E-04 14419.1806 717 -279.607859 0.134E-03 0.447674 0.115E-02 0.008957 0.166E-04 14423.3206 718 -279.607860 0.134E-03 0.447698 0.115E-02 0.008957 0.166E-04 14434.9409 719 -279.607862 0.134E-03 0.447714 0.115E-02 0.008957 0.166E-04 14443.5512 720 -279.607862 0.134E-03 0.447716 0.115E-02 0.008957 0.165E-04 14453.3801 721 -279.607859 0.134E-03 0.447705 0.115E-02 0.008957 0.165E-04 14459.3879 723 -279.607862 0.133E-03 0.447722 0.115E-02 0.008957 0.165E-04 14464.1299 725 -279.607858 0.133E-03 0.447700 0.114E-02 0.008957 0.165E-04 14466.7081 726 -279.607860 0.133E-03 0.447704 0.114E-02 0.008957 0.164E-04 14471.6118 728 -279.607850 0.133E-03 0.447610 0.114E-02 0.008956 0.164E-04 14478.9383 731 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0.447831 0.113E-02 0.008960 0.163E-04 14585.6854 752 -279.607876 0.131E-03 0.447803 0.113E-02 0.008959 0.163E-04 14587.9890 753 -279.607875 0.131E-03 0.447794 0.112E-02 0.008959 0.163E-04 14589.1184 754 -279.607880 0.131E-03 0.447845 0.112E-02 0.008960 0.162E-04 14591.6242 755 -279.607876 0.131E-03 0.447817 0.112E-02 0.008959 0.162E-04 14595.0576 756 -279.607880 0.131E-03 0.447855 0.112E-02 0.008960 0.162E-04 14600.5611 757 -279.607885 0.131E-03 0.447888 0.112E-02 0.008960 0.162E-04 14603.6397 758 -279.607881 0.130E-03 0.447865 0.112E-02 0.008960 0.162E-04 14609.3632 759 -279.607875 0.130E-03 0.447818 0.112E-02 0.008959 0.162E-04 14615.7383 760 -279.607880 0.130E-03 0.447854 0.112E-02 0.008960 0.162E-04 14623.1914 761 -279.607876 0.130E-03 0.447819 0.112E-02 0.008959 0.162E-04 14629.8116 762 -279.607888 0.131E-03 0.447915 0.112E-02 0.008961 0.162E-04 14631.8355 763 -279.607885 0.130E-03 0.447887 0.112E-02 0.008961 0.162E-04 14634.0045 764 -279.607884 0.130E-03 0.447882 0.112E-02 0.008960 0.162E-04 14645.8964 767 -279.607896 0.130E-03 0.447979 0.111E-02 0.008962 0.162E-04 14649.7080 768 -279.607909 0.131E-03 0.448101 0.112E-02 0.008963 0.162E-04 14659.7153 769 -279.607914 0.130E-03 0.448142 0.112E-02 0.008964 0.162E-04 14663.6985 770 -279.607916 0.130E-03 0.448172 0.112E-02 0.008964 0.162E-04 14675.2583 772 -279.607923 0.131E-03 0.448233 0.112E-02 0.008965 0.162E-04 14680.9615 773 -279.607913 0.128E-03 0.448160 0.110E-02 0.008964 0.159E-04 14682.9280 774 -279.607911 0.128E-03 0.448141 0.110E-02 0.008963 0.159E-04 14690.6718 775 -279.607911 0.128E-03 0.448147 0.110E-02 0.008963 0.159E-04 14699.1077 776 -279.607903 0.128E-03 0.448076 0.110E-02 0.008962 0.159E-04 14705.1994 778 -279.607900 0.128E-03 0.448037 0.110E-02 0.008962 0.158E-04 14706.5731 779 -279.607895 0.128E-03 0.448000 0.110E-02 0.008961 0.158E-04 14709.1595 780 -279.607891 0.128E-03 0.447965 0.110E-02 0.008961 0.158E-04 14712.5041 781 -279.607893 0.127E-03 0.447971 0.110E-02 0.008961 0.158E-04 14722.9542 785 -279.607889 0.127E-03 0.447920 0.109E-02 0.008961 0.158E-04 14729.2023 786 -279.607886 0.127E-03 0.447889 0.109E-02 0.008961 0.158E-04 14738.1055 787 -279.607884 0.127E-03 0.447871 0.109E-02 0.008961 0.158E-04 14740.4466 788 -279.607892 0.127E-03 0.447942 0.109E-02 0.008962 0.158E-04 14742.6114 789 -279.607892 0.127E-03 0.447935 0.109E-02 0.008962 0.158E-04 14746.4915 790 -279.607884 0.127E-03 0.447865 0.109E-02 0.008961 0.158E-04 14754.2768 793 -279.607879 0.127E-03 0.447815 0.109E-02 0.008960 0.157E-04 14758.5618 794 -279.607880 0.127E-03 0.447812 0.109E-02 0.008960 0.157E-04 14761.7665 795 -279.607880 0.127E-03 0.447815 0.109E-02 0.008960 0.157E-04 14768.7532 796 -279.607875 0.126E-03 0.447776 0.109E-02 0.008960 0.157E-04 14772.2103 797 -279.607878 0.126E-03 0.447806 0.109E-02 0.008960 0.157E-04 14777.9900 798 -279.607883 0.126E-03 0.447867 0.109E-02 0.008960 0.156E-04 14785.7745 799 -279.607882 0.126E-03 0.447856 0.108E-02 0.008960 0.156E-04 14789.9382 800 -279.607887 0.126E-03 0.447901 0.108E-02 0.008961 0.156E-04 14802.6971 802 -279.607897 0.126E-03 0.447987 0.108E-02 0.008962 0.156E-04 14805.8826 803 -279.607903 0.126E-03 0.448038 0.108E-02 0.008963 0.156E-04 14814.0662 804 -279.607904 0.126E-03 0.448044 0.108E-02 0.008963 0.156E-04 14817.0369 805 -279.607914 0.126E-03 0.448113 0.108E-02 0.008964 0.156E-04 14828.5345 807 -279.607919 0.126E-03 0.448159 0.108E-02 0.008965 0.156E-04 14830.2376 808 -279.607918 0.126E-03 0.448142 0.108E-02 0.008965 0.156E-04 14845.0610 811 -279.607908 0.126E-03 0.448067 0.108E-02 0.008964 0.156E-04 14846.2086 812 -279.607905 0.125E-03 0.448045 0.108E-02 0.008963 0.156E-04 14847.7832 813 -279.607900 0.125E-03 0.448004 0.108E-02 0.008963 0.155E-04 14850.0180 814 -279.607900 0.125E-03 0.448005 0.107E-02 0.008963 0.155E-04 14853.5501 815 -279.607891 0.125E-03 0.447932 0.108E-02 0.008962 0.155E-04 14861.6926 817 -279.607891 0.125E-03 0.447941 0.108E-02 0.008962 0.155E-04 14866.0133 818 -279.607888 0.125E-03 0.447902 0.108E-02 0.008961 0.155E-04 14869.8806 819 -279.607889 0.125E-03 0.447909 0.107E-02 0.008961 0.155E-04 14877.3244 821 -279.607895 0.125E-03 0.447966 0.107E-02 0.008962 0.155E-04 14878.6036 822 -279.607894 0.125E-03 0.447964 0.107E-02 0.008962 0.155E-04 14882.8012 824 -279.607885 0.125E-03 0.447888 0.107E-02 0.008961 0.155E-04 14885.7198 825 -279.607882 0.125E-03 0.447870 0.107E-02 0.008960 0.155E-04 14891.5842 826 -279.607882 0.124E-03 0.447858 0.107E-02 0.008960 0.154E-04 14895.5682 827 -279.607883 0.124E-03 0.447873 0.107E-02 0.008961 0.154E-04 14899.3131 828 -279.607884 0.124E-03 0.447882 0.107E-02 0.008961 0.154E-04 14910.5935 831 -279.607874 0.124E-03 0.447800 0.106E-02 0.008959 0.154E-04 14911.6998 832 -279.607869 0.124E-03 0.447755 0.106E-02 0.008959 0.154E-04 14925.3590 833 -279.607865 0.124E-03 0.447725 0.106E-02 0.008958 0.154E-04 14931.8135 835 -279.607868 0.124E-03 0.447749 0.106E-02 0.008959 0.153E-04 14943.3887 837 -279.607862 0.123E-03 0.447697 0.106E-02 0.008958 0.153E-04 14947.4734 838 -279.607859 0.123E-03 0.447672 0.106E-02 0.008958 0.153E-04 14955.0339 839 -279.607858 0.123E-03 0.447656 0.106E-02 0.008958 0.153E-04 14959.9108 841 -279.607851 0.123E-03 0.447597 0.106E-02 0.008957 0.153E-04 14963.8318 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 8.956634218456619E-003 ------- .. >>>>> [ RES MEM : 5.542332 GB ] [ VIRT MEM : 15.564667 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33865.719815 s ] [ CPU TIME: 2478132.618341 s ] <<<<< .. * Number of generators 2621434 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.541145 GB ] [ VIRT MEM : 15.563595 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33865.782810 s ] [ CPU TIME: 2478132.680609 s ] <<<<< .. * Number of selectors 2621434 * pt2_n_tasks_max 263 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9312975296059376 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.54615908 # PT2 -0.06169173 0.00012306 # rPT2 -0.06114408 0.00012197 # # E+PT2 -279.60785081 0.00012306 # E+rPT2 -279.60730316 0.00012197 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 4.179226954309558E-003 E = -279.546159076468 Variance = 0.447597154611437 +/- 1.056441430777471E-003 PT norm = 9.463949608095247E-002 +/- 8.066984545576273E-005 PT2 = -6.169172870410757E-002 +/- 1.230633770678562E-004 rPT2 = -6.114408351345479E-002 +/- 1.219709280797601E-004 E+PT2 = -279.607850805172 +/- 1.230633770678562E-004 E+rPT2 = -279.607303159981 +/- 1.219709280797601E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.45357623083 Vee = 305.526986299759 Vecp = 0.000000000000000E+000 T = 279.272704439683 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0703 -279.63224135 -0.0803 -279.63194820 -0.0915 -279.63162441 -0.1039 -279.63122730 -0.1184 -279.63081115 -0.1364 -279.63014560 -0.1591 -279.62946835 =========== =================== * Number of unique alpha determinants 358386 * Number of unique beta determinants 358321 .. >>>>> [ RES MEM : 6.065403 GB ] [ VIRT MEM : 16.117744 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36567.957524 s ] [ CPU TIME: 2481538.188107 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 128 * Memory(Gb) 9.225038032978773 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -279.5461590765 0.004179 0.185E-02 1 -279.5575995882 0.003732 0.180E-03 2 -279.5578306060 0.003758 0.121E-04 3 -279.5578637482 0.003782 0.159E-05 4 -279.5578695825 0.003781 0.301E-06 5 -279.5578707846 0.003772 0.532E-07 6 -279.5578710027 0.003767 0.103E-07 7 -279.5578710461 0.003764 0.229E-08 8 -279.5578710554 0.003763 0.529E-09 9 -279.5578710576 0.003762 0.135E-09 10 -279.5578710581 0.003762 0.309E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 11.185894 GB ] [ VIRT MEM : 22.097931 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66534.041087 s ] [ CPU TIME: 2514702.126192 s ] <<<<< .. .. >>>>> [ RES MEM : 5.717255 GB ] [ VIRT MEM : 15.689713 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66534.645767 s ] [ CPU TIME: 2514717.721009 s ] <<<<< .. * Energy of state 1 -279.5578710581311 * S^2 of state 1 0.3761748737616228E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 5.722919 GB ] [ VIRT MEM : 15.709736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66569.134240 s ] [ CPU TIME: 2515017.625800 s ] <<<<< .. * Number of generators 5242873 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.900951 GB ] [ VIRT MEM : 15.928215 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66571.923385 s ] [ CPU TIME: 2515143.612737 s ] <<<<< .. * Number of selectors 5242873 * pt2_n_tasks_max 525 * PT2 Energy denominator -279.5578710581311 .. >>>>> [ RES MEM : 6.526035 GB ] [ VIRT MEM : 16.549885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66574.387431 s ] [ CPU TIME: 2515356.391927 s ] <<<<< .. * Number of generators 5242873 * Number of comb teeth 100 .. >>>>> [ RES MEM : 6.526035 GB ] [ VIRT MEM : 16.549885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66574.464568 s ] [ CPU TIME: 2515356.468905 s ] <<<<< .. * Number of selectors 5242873 * pt2_n_tasks_max 525 * Number of tasks 5688483 * Number of fragmented tasks 11423 * Number of threads for PT2 128 * Memory (Gb) 51.79084921892732 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -279.610777 0.414E-03 0.394371 0.572E-02 0.007484 0.176E-04 5965.4223 4 -279.610805 0.274E-03 0.396010 0.419E-02 0.007472 0.173E-04 6937.9938 5 -279.611715 0.100E-02 0.405019 0.103E-01 0.007557 0.909E-04 7752.1666 6 -279.610975 0.112E-02 0.398639 0.106E-01 0.007471 0.118E-03 8655.4814 7 -279.612681 0.202E-02 0.412796 0.173E-01 0.007681 0.241E-03 9181.3404 8 -279.612095 0.184E-02 0.407838 0.157E-01 0.007605 0.222E-03 10047.7648 9 -279.611570 0.170E-02 0.403325 0.146E-01 0.007542 0.204E-03 10871.0311 10 -279.610821 0.171E-02 0.396399 0.149E-01 0.007459 0.202E-03 11078.4215 11 -279.610787 0.154E-02 0.396434 0.134E-01 0.007447 0.182E-03 11195.4439 12 -279.610094 0.158E-02 0.390526 0.137E-01 0.007363 0.190E-03 11541.6012 13 -279.610115 0.145E-02 0.390148 0.126E-01 0.007373 0.175E-03 11671.3423 14 -279.610242 0.135E-02 0.390598 0.116E-01 0.007395 0.163E-03 12205.0308 15 -279.610385 0.126E-02 0.391370 0.108E-01 0.007416 0.153E-03 12487.7699 16 -279.610577 0.119E-02 0.392792 0.102E-01 0.007442 0.145E-03 12544.6960 17 -279.610941 0.118E-02 0.394944 0.983E-02 0.007501 0.149E-03 12650.1308 18 -279.610788 0.112E-02 0.393749 0.934E-02 0.007480 0.142E-03 12901.1106 19 -279.610999 0.108E-02 0.396132 0.914E-02 0.007495 0.134E-03 13482.9894 20 -279.610749 0.105E-02 0.394035 0.893E-02 0.007464 0.131E-03 13971.5011 21 -279.610478 0.104E-02 0.391703 0.881E-02 0.007431 0.129E-03 14042.6687 22 -279.610706 0.102E-02 0.393393 0.856E-02 0.007463 0.126E-03 14178.5654 23 -279.610569 0.981E-03 0.392806 0.824E-02 0.007437 0.123E-03 14327.3333 24 -279.610684 0.946E-03 0.393846 0.796E-02 0.007450 0.118E-03 14534.1410 25 -279.610812 0.918E-03 0.395008 0.773E-02 0.007463 0.115E-03 14649.4304 26 -279.610817 0.882E-03 0.395067 0.742E-02 0.007464 0.110E-03 14740.2720 27 -279.610950 0.859E-03 0.396108 0.721E-02 0.007483 0.108E-03 15238.6915 28 -279.611032 0.832E-03 0.396676 0.698E-02 0.007495 0.104E-03 15612.2852 29 -279.611065 0.800E-03 0.397549 0.676E-02 0.007493 0.101E-03 15932.5855 30 -279.611343 0.822E-03 0.399755 0.690E-02 0.007528 0.103E-03 16262.6441 31 -279.611250 0.800E-03 0.398797 0.671E-02 0.007520 0.101E-03 16372.8009 32 -279.611517 0.813E-03 0.401333 0.690E-02 0.007549 0.101E-03 16630.7515 33 -279.611461 0.791E-03 0.400790 0.673E-02 0.007543 0.982E-04 16739.2036 34 -279.611341 0.777E-03 0.399463 0.666E-02 0.007534 0.958E-04 17035.3979 35 -279.611350 0.756E-03 0.399726 0.651E-02 0.007532 0.929E-04 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0.398663 0.979E-03 0.007538 0.135E-04 39700.7489 1092 -279.611305 0.111E-03 0.398632 0.978E-03 0.007537 0.135E-04 39708.6965 1093 -279.611306 0.111E-03 0.398635 0.977E-03 0.007538 0.135E-04 39717.9209 1095 -279.611313 0.111E-03 0.398695 0.977E-03 0.007538 0.135E-04 39720.3533 1096 -279.611313 0.111E-03 0.398701 0.976E-03 0.007538 0.135E-04 39743.9526 1097 -279.611315 0.111E-03 0.398710 0.975E-03 0.007539 0.135E-04 39747.3190 1098 -279.611316 0.111E-03 0.398719 0.974E-03 0.007539 0.135E-04 39749.3542 1099 -279.611323 0.111E-03 0.398786 0.976E-03 0.007540 0.135E-04 39753.5499 1100 -279.611316 0.111E-03 0.398735 0.976E-03 0.007539 0.135E-04 39756.5714 1101 -279.611316 0.111E-03 0.398737 0.975E-03 0.007539 0.135E-04 39769.5098 1103 -279.611312 0.111E-03 0.398710 0.974E-03 0.007538 0.135E-04 39781.3189 1104 -279.611317 0.111E-03 0.398753 0.974E-03 0.007539 0.135E-04 39785.1071 1105 -279.611324 0.111E-03 0.398809 0.975E-03 0.007539 0.135E-04 39794.5543 1106 -279.611330 0.111E-03 0.398859 0.975E-03 0.007540 0.135E-04 39799.9827 1107 -279.611335 0.111E-03 0.398916 0.976E-03 0.007541 0.135E-04 39808.1586 1108 -279.611332 0.111E-03 0.398889 0.975E-03 0.007540 0.135E-04 39819.6622 1109 -279.611329 0.111E-03 0.398857 0.975E-03 0.007540 0.135E-04 39821.2395 1110 -279.611332 0.111E-03 0.398883 0.974E-03 0.007540 0.135E-04 39828.0336 1111 -279.611326 0.111E-03 0.398835 0.975E-03 0.007540 0.135E-04 39832.4338 1112 -279.611329 0.110E-03 0.398854 0.974E-03 0.007540 0.135E-04 39850.8701 1113 -279.611330 0.109E-03 0.398841 0.967E-03 0.007541 0.133E-04 39852.6380 1114 -279.611333 0.109E-03 0.398868 0.966E-03 0.007541 0.133E-04 39854.0350 1115 -279.611332 0.109E-03 0.398865 0.965E-03 0.007541 0.133E-04 39859.9598 1116 -279.611329 0.109E-03 0.398850 0.965E-03 0.007540 0.133E-04 39869.5203 1117 -279.611330 0.109E-03 0.398857 0.964E-03 0.007540 0.133E-04 39874.5016 1118 -279.611330 0.109E-03 0.398850 0.963E-03 0.007540 0.133E-04 39886.7615 1119 -279.611329 0.109E-03 0.398845 0.962E-03 0.007540 0.133E-04 39900.1013 1120 -279.611329 0.109E-03 0.398844 0.961E-03 0.007540 0.132E-04 39903.4970 1121 -279.611327 0.109E-03 0.398836 0.960E-03 0.007540 0.132E-04 39906.8001 1122 -279.611325 0.109E-03 0.398817 0.960E-03 0.007540 0.132E-04 39919.7279 1123 -279.611322 0.109E-03 0.398786 0.959E-03 0.007539 0.132E-04 39933.4557 1124 -279.611320 0.109E-03 0.398778 0.959E-03 0.007539 0.132E-04 39944.0533 1126 -279.611327 0.108E-03 0.398849 0.958E-03 0.007540 0.132E-04 39951.2658 1127 -279.611333 0.109E-03 0.398905 0.959E-03 0.007541 0.132E-04 39969.9130 1128 -279.611331 0.108E-03 0.398882 0.958E-03 0.007540 0.132E-04 39978.0005 1129 -279.611331 0.108E-03 0.398876 0.958E-03 0.007540 0.132E-04 39979.3012 1130 -279.611334 0.108E-03 0.398901 0.957E-03 0.007541 0.132E-04 39994.4692 1131 -279.611336 0.108E-03 0.398915 0.956E-03 0.007541 0.132E-04 39998.5902 1132 -279.611339 0.108E-03 0.398940 0.956E-03 0.007542 0.132E-04 40003.4108 1133 -279.611342 0.108E-03 0.398973 0.956E-03 0.007542 0.132E-04 40017.8134 1136 -279.611342 0.108E-03 0.398970 0.955E-03 0.007542 0.132E-04 40021.4494 1137 -279.611350 0.108E-03 0.399039 0.957E-03 0.007543 0.132E-04 40027.1075 1138 -279.611349 0.108E-03 0.399020 0.956E-03 0.007543 0.132E-04 40042.7510 1139 -279.611347 0.108E-03 0.398998 0.956E-03 0.007543 0.132E-04 40048.2208 1140 -279.611348 0.108E-03 0.398999 0.955E-03 0.007543 0.132E-04 40050.0402 1141 -279.611343 0.108E-03 0.398951 0.955E-03 0.007542 0.132E-04 40067.6919 1142 -279.611342 0.108E-03 0.398942 0.955E-03 0.007542 0.132E-04 40070.1216 1143 -279.611337 0.108E-03 0.398898 0.955E-03 0.007541 0.132E-04 40073.5250 1144 -279.611340 0.108E-03 0.398924 0.954E-03 0.007542 0.132E-04 40080.2890 1145 -279.611340 0.108E-03 0.398923 0.953E-03 0.007542 0.132E-04 40093.5618 1147 -279.611339 0.108E-03 0.398911 0.952E-03 0.007542 0.131E-04 40101.5631 1148 -279.611337 0.108E-03 0.398889 0.952E-03 0.007542 0.131E-04 40104.9593 1149 -279.611335 0.108E-03 0.398881 0.951E-03 0.007541 0.131E-04 40119.3764 1150 -279.611335 0.108E-03 0.398873 0.950E-03 0.007541 0.131E-04 40124.6992 1151 -279.611332 0.108E-03 0.398847 0.950E-03 0.007541 0.131E-04 40142.6748 1153 -279.611325 0.108E-03 0.398790 0.949E-03 0.007540 0.131E-04 40149.0826 1154 -279.611325 0.107E-03 0.398791 0.948E-03 0.007540 0.131E-04 40155.6778 1155 -279.611324 0.107E-03 0.398786 0.947E-03 0.007540 0.131E-04 40168.1462 1156 -279.611327 0.107E-03 0.398812 0.947E-03 0.007540 0.131E-04 40172.1210 1157 -279.611329 0.107E-03 0.398831 0.946E-03 0.007541 0.131E-04 40190.0286 1159 -279.611328 0.107E-03 0.398819 0.945E-03 0.007541 0.130E-04 40194.2723 1161 -279.611326 0.107E-03 0.398781 0.943E-03 0.007541 0.130E-04 40198.1448 1162 -279.611331 0.107E-03 0.398826 0.944E-03 0.007541 0.130E-04 40207.2772 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 7.541217590696616E-003 ------- .. >>>>> [ RES MEM : 8.264175 GB ] [ VIRT MEM : 18.444729 GB ] <<<<< .. .. >>>>> [ WALL TIME: 106807.894082 s ] [ CPU TIME: 7644948.280967 s ] <<<<< .. * Number of generators 5242873 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 8.265915 GB ] [ VIRT MEM : 18.446682 GB ] <<<<< .. .. >>>>> [ WALL TIME: 106808.018741 s ] [ CPU TIME: 7644948.404838 s ] <<<<< .. * Number of selectors 5242873 * pt2_n_tasks_max 525 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9406234411780829 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.55787106 # PT2 -0.05345969 0.00010693 # rPT2 -0.05305956 0.00010613 # # E+PT2 -279.61133075 0.00010693 # E+rPT2 -279.61093062 0.00010613 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 3.761748737616228E-003 E = -279.557871058131 Variance = 0.398825527423121 +/- 9.436971884268126E-004 PT norm = 8.684018419312925E-002 +/- 7.496127508144138E-005 PT2 = -5.345969322562742E-002 +/- 1.069262835063747E-004 rPT2 = -5.305955954185576E-002 +/- 1.061259645159375E-004 E+PT2 = -279.611330751357 +/- 1.069262835063747E-004 E+rPT2 = -279.610930617673 +/- 1.061259645159375E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.46805018756 Vee = 305.504552188552 Vecp = 0.000000000000000E+000 T = 279.297900525964 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0611 -279.63473799 -0.0703 -279.63350564 -0.0803 -279.63284344 -0.0915 -279.63234618 -0.1039 -279.63187137 -0.1184 -279.63140751 -0.1364 -279.63075807 =========== =================== * Number of unique alpha determinants 610925 * Number of unique beta determinants 610817 .. >>>>> [ RES MEM : 8.647709 GB ] [ VIRT MEM : 18.992016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 117794.276288 s ] [ CPU TIME: 7657217.397653 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 128 * Memory(Gb) 17.89434858411551 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -279.5578710581 0.003762 0.162E-02 1 -279.5682380963 0.003304 0.154E-03 2 -279.5684481635 0.003331 0.130E-04 3 -279.5684807907 0.003352 0.170E-05 4 -279.5684874492 0.003349 0.396E-06 5 -279.5684891385 0.003342 0.776E-07 6 -279.5684894803 0.003337 0.176E-07 7 -279.5684895565 0.003336 0.426E-08 8 -279.5684895740 0.003335 0.108E-08 9 -279.5684895783 0.003334 0.293E-09 10 -279.5684895794 0.003334 0.738E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 19.820160 GB ] [ VIRT MEM : 31.884010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165695.817994 s ] [ CPU TIME: 7711521.816736 s ] <<<<< .. .. >>>>> [ RES MEM : 8.882729 GB ] [ VIRT MEM : 19.069542 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165696.909729 s ] [ CPU TIME: 7711528.713560 s ] <<<<< .. * Energy of state 1 -279.5684895793746 * S^2 of state 1 0.3333620408102068E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 8.909897 GB ] [ VIRT MEM : 19.109097 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165763.306026 s ] [ CPU TIME: 7712029.946176 s ] <<<<< .. * Number of generators 10485740 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 8.491722 GB ] [ VIRT MEM : 18.994896 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165768.946662 s ] [ CPU TIME: 7712194.358966 s ] <<<<< .. * Number of selectors 10485740 * pt2_n_tasks_max 870 * PT2 Energy denominator -279.5684895793746 .. >>>>> [ RES MEM : 9.976799 GB ] [ VIRT MEM : 20.480751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165774.617018 s ] [ CPU TIME: 7712639.144920 s ] <<<<< .. * Number of generators 10485740 * Number of comb teeth 100 .. >>>>> [ RES MEM : 10.054798 GB ] [ VIRT MEM : 20.559368 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165774.809743 s ] [ CPU TIME: 7712639.337474 s ] <<<<< .. * Number of selectors 10485740 * pt2_n_tasks_max 870 * Number of tasks 11178987 * Number of fragmented tasks 12294 * Number of threads for PT2 128 * Memory (Gb) 52.38540803566575 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -279.618225 0.198E-02 0.382062 0.194E-01 0.006789 0.225E-03 1109.7986 4 -279.617302 0.166E-02 0.377081 0.140E-01 0.006634 0.227E-03 1295.0138 5 -279.615541 0.226E-02 0.360921 0.202E-01 0.006441 0.269E-03 1461.9232 6 -279.615828 0.185E-02 0.363597 0.165E-01 0.006476 0.219E-03 1630.0940 7 -279.616360 0.164E-02 0.368219 0.147E-01 0.006537 0.194E-03 1754.2222 8 -279.615827 0.152E-02 0.363788 0.134E-01 0.006470 0.181E-03 1921.7153 9 -279.615739 0.134E-02 0.362660 0.119E-01 0.006464 0.159E-03 2061.6802 10 -279.616189 0.128E-02 0.365870 0.110E-01 0.006528 0.157E-03 2112.2569 11 -279.616052 0.116E-02 0.365038 0.999E-02 0.006508 0.143E-03 2145.7072 12 -279.615751 0.110E-02 0.362551 0.938E-02 0.006469 0.136E-03 2208.6736 13 -279.615828 0.101E-02 0.362698 0.861E-02 0.006486 0.126E-03 2241.4702 14 -279.615275 0.109E-02 0.358115 0.924E-02 0.006418 0.136E-03 2340.0513 15 -279.615352 0.102E-02 0.359192 0.866E-02 0.006421 0.126E-03 2389.5697 16 -279.615676 0.101E-02 0.361898 0.855E-02 0.006461 0.125E-03 2399.2197 17 -279.616166 0.107E-02 0.365784 0.897E-02 0.006524 0.134E-03 2431.1173 18 -279.616267 0.101E-02 0.366479 0.848E-02 0.006540 0.127E-03 2467.5079 19 -279.616531 0.996E-03 0.368806 0.839E-02 0.006570 0.124E-03 2576.6048 20 -279.616770 0.975E-03 0.370035 0.805E-02 0.006613 0.125E-03 2679.8221 21 -279.616582 0.947E-03 0.368196 0.788E-02 0.006593 0.121E-03 2691.5730 22 -279.616788 0.926E-03 0.370061 0.774E-02 0.006616 0.117E-03 2718.2309 23 -279.616709 0.888E-03 0.369542 0.741E-02 0.006606 0.113E-03 2744.9599 24 -279.616737 0.851E-03 0.369704 0.708E-02 0.006610 0.108E-03 2773.5468 25 -279.616652 0.820E-03 0.369095 0.682E-02 0.006598 0.104E-03 2798.0886 26 -279.616679 0.788E-03 0.369312 0.655E-02 0.006600 0.100E-03 2822.7818 27 -279.616703 0.759E-03 0.369297 0.630E-02 0.006606 0.967E-04 2925.0466 28 -279.616629 0.735E-03 0.368361 0.616E-02 0.006602 0.931E-04 3002.6021 29 -279.616886 0.754E-03 0.370560 0.633E-02 0.006635 0.955E-04 3076.4039 30 -279.616848 0.728E-03 0.370537 0.610E-02 0.006627 0.929E-04 3155.8790 31 -279.616873 0.706E-03 0.370856 0.594E-02 0.006629 0.899E-04 3171.8355 32 -279.616687 0.709E-03 0.369550 0.589E-02 0.006601 0.915E-04 3226.0464 33 -279.616651 0.688E-03 0.369013 0.573E-02 0.006600 0.888E-04 3246.7648 34 -279.616617 0.668E-03 0.369024 0.556E-02 0.006592 0.866E-04 3322.6425 35 -279.616394 0.685E-03 0.366999 0.575E-02 0.006567 0.874E-04 3340.3966 36 -279.616370 0.666E-03 0.366984 0.559E-02 0.006561 0.852E-04 3367.7265 37 -279.616199 0.669E-03 0.365574 0.561E-02 0.006539 0.856E-04 3402.1790 38 -279.615950 0.697E-03 0.363511 0.584E-02 0.006508 0.890E-04 3412.6278 39 -279.615897 0.681E-03 0.363117 0.570E-02 0.006500 0.870E-04 3441.0556 40 -279.615848 0.665E-03 0.363002 0.555E-02 0.006489 0.854E-04 3467.7979 41 -279.615666 0.674E-03 0.361589 0.560E-02 0.006465 0.867E-04 3521.8468 42 -279.615655 0.657E-03 0.361544 0.546E-02 0.006464 0.845E-04 3559.9024 43 -279.615725 0.645E-03 0.362048 0.536E-02 0.006473 0.831E-04 3613.6675 44 -279.615634 0.637E-03 0.361336 0.528E-02 0.006461 0.821E-04 3636.0355 45 -279.615660 0.623E-03 0.361448 0.516E-02 0.006466 0.804E-04 3658.5653 46 -279.615606 0.612E-03 0.360939 0.507E-02 0.006460 0.789E-04 3675.8150 47 -279.615563 0.600E-03 0.360453 0.499E-02 0.006456 0.772E-04 3715.1404 48 -279.615499 0.591E-03 0.359857 0.492E-02 0.006449 0.760E-04 3735.5352 49 -279.615597 0.588E-03 0.360768 0.491E-02 0.006460 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0.353793 0.102E-02 0.006323 0.137E-04 9007.9078 1216 -279.614606 0.114E-03 0.353789 0.101E-02 0.006323 0.137E-04 9010.1796 1217 -279.614607 0.114E-03 0.353803 0.101E-02 0.006323 0.136E-04 9020.0294 1227 -279.614619 0.114E-03 0.353909 0.101E-02 0.006324 0.136E-04 9023.6725 1228 -279.614622 0.113E-03 0.353933 0.101E-02 0.006324 0.136E-04 9025.6577 1231 -279.614618 0.113E-03 0.353897 0.101E-02 0.006324 0.136E-04 9033.3336 1237 -279.614617 0.113E-03 0.353889 0.101E-02 0.006324 0.135E-04 9046.8300 1246 -279.614609 0.112E-03 0.353795 0.100E-02 0.006323 0.135E-04 9058.9675 1252 -279.614603 0.112E-03 0.353726 0.998E-03 0.006323 0.134E-04 9062.1430 1255 -279.614600 0.111E-03 0.353716 0.996E-03 0.006322 0.134E-04 9069.0402 1257 -279.614608 0.111E-03 0.353792 0.996E-03 0.006323 0.134E-04 9079.0289 1263 -279.614609 0.111E-03 0.353797 0.992E-03 0.006323 0.133E-04 9086.0944 1272 -279.614620 0.110E-03 0.353889 0.988E-03 0.006325 0.133E-04 9091.5652 1273 -279.614615 0.110E-03 0.353850 0.988E-03 0.006324 0.133E-04 9096.1043 1279 -279.614622 0.110E-03 0.353924 0.987E-03 0.006325 0.132E-04 9112.9256 1287 -279.614626 0.110E-03 0.353981 0.984E-03 0.006325 0.132E-04 9118.0540 1291 -279.614624 0.110E-03 0.353954 0.982E-03 0.006325 0.131E-04 9122.9208 1295 -279.614632 0.110E-03 0.354022 0.980E-03 0.006326 0.131E-04 9127.3622 1298 -279.614632 0.109E-03 0.353996 0.979E-03 0.006326 0.131E-04 9139.8032 1304 -279.614633 0.108E-03 0.353978 0.969E-03 0.006327 0.130E-04 9145.7824 1313 -279.614640 0.108E-03 0.354017 0.965E-03 0.006328 0.129E-04 9152.8614 1314 -279.614641 0.108E-03 0.354026 0.964E-03 0.006328 0.129E-04 9157.6380 1318 -279.614633 0.107E-03 0.353963 0.962E-03 0.006327 0.129E-04 9162.8041 1321 -279.614631 0.107E-03 0.353938 0.963E-03 0.006327 0.129E-04 9167.6252 1326 -279.614640 0.107E-03 0.354017 0.963E-03 0.006328 0.129E-04 9170.8582 1329 -279.614639 0.107E-03 0.354011 0.961E-03 0.006328 0.129E-04 9175.8781 1337 -279.614642 0.107E-03 0.354047 0.959E-03 0.006328 0.129E-04 9193.7244 1347 -279.614649 0.107E-03 0.354112 0.955E-03 0.006329 0.128E-04 9201.5897 1349 -279.614649 0.107E-03 0.354109 0.954E-03 0.006329 0.128E-04 9207.2784 1353 -279.614649 0.106E-03 0.354106 0.953E-03 0.006329 0.128E-04 9211.4530 1359 -279.614652 0.106E-03 0.354134 0.950E-03 0.006329 0.127E-04 9216.8483 1361 -279.614651 0.106E-03 0.354123 0.949E-03 0.006329 0.127E-04 9228.5737 1370 -279.614652 0.105E-03 0.354150 0.944E-03 0.006329 0.127E-04 9233.1514 1372 -279.614658 0.105E-03 0.354201 0.943E-03 0.006330 0.126E-04 9237.7449 1374 -279.614654 0.105E-03 0.354167 0.942E-03 0.006329 0.126E-04 9243.9122 1379 -279.614654 0.105E-03 0.354165 0.939E-03 0.006329 0.126E-04 9250.6989 1382 -279.614653 0.105E-03 0.354165 0.939E-03 0.006329 0.126E-04 9258.2387 1386 -279.614648 0.105E-03 0.354125 0.937E-03 0.006328 0.126E-04 9260.3734 1391 -279.614648 0.105E-03 0.354131 0.936E-03 0.006328 0.125E-04 9266.5128 1393 -279.614646 0.105E-03 0.354103 0.935E-03 0.006328 0.125E-04 9268.7654 1397 -279.614643 0.104E-03 0.354078 0.933E-03 0.006328 0.125E-04 9272.6546 1400 -279.614646 0.104E-03 0.354108 0.932E-03 0.006328 0.125E-04 9277.8416 1406 -279.614644 0.104E-03 0.354080 0.930E-03 0.006328 0.125E-04 9287.5814 1410 -279.614639 0.104E-03 0.354027 0.928E-03 0.006327 0.124E-04 9294.0831 1416 -279.614637 0.103E-03 0.354010 0.926E-03 0.006327 0.124E-04 9307.0737 1422 -279.614634 0.103E-03 0.353993 0.925E-03 0.006327 0.124E-04 9310.0494 1428 -279.614638 0.103E-03 0.354057 0.921E-03 0.006327 0.123E-04 9315.3246 1429 -279.614634 0.103E-03 0.354021 0.921E-03 0.006326 0.123E-04 9317.9509 1432 -279.614634 0.103E-03 0.354008 0.920E-03 0.006326 0.123E-04 9322.2059 1436 -279.614626 0.103E-03 0.353945 0.919E-03 0.006325 0.123E-04 9327.7633 1444 -279.614645 0.103E-03 0.354097 0.917E-03 0.006328 0.123E-04 9336.3800 1448 -279.614642 0.102E-03 0.354060 0.915E-03 0.006328 0.123E-04 9345.1848 1459 -279.614657 0.102E-03 0.354181 0.912E-03 0.006330 0.122E-04 9354.4109 1460 -279.614654 0.102E-03 0.354160 0.912E-03 0.006329 0.122E-04 9357.5548 1461 -279.614651 0.102E-03 0.354130 0.912E-03 0.006329 0.122E-04 9358.8893 1464 -279.614652 0.102E-03 0.354146 0.910E-03 0.006329 0.122E-04 9363.3351 1467 -279.614651 0.102E-03 0.354144 0.909E-03 0.006329 0.122E-04 9371.1660 1475 -279.614664 0.101E-03 0.354292 0.908E-03 0.006330 0.121E-04 9376.3780 1481 -279.614663 0.101E-03 0.354293 0.905E-03 0.006330 0.121E-04 9384.9863 1487 -279.614656 0.101E-03 0.354222 0.902E-03 0.006329 0.121E-04 9391.1054 1489 -279.614651 0.101E-03 0.354178 0.902E-03 0.006328 0.121E-04 9394.6268 1496 -279.614650 0.101E-03 0.354185 0.902E-03 0.006328 0.121E-04 9402.8169 1497 -279.614652 0.101E-03 0.354195 0.902E-03 0.006328 0.121E-04 9411.3220 1509 -279.614648 0.100E-03 0.354177 0.899E-03 0.006328 0.120E-04 9419.3975 1516 -279.614646 0.100E-03 0.354146 0.897E-03 0.006328 0.120E-04 9425.8888 1523 -279.614639 0.998E-04 0.354090 0.894E-03 0.006327 0.120E-04 9434.2211 1527 -279.614643 0.996E-04 0.354131 0.893E-03 0.006327 0.119E-04 9451.0457 1537 -279.614651 0.993E-04 0.354191 0.890E-03 0.006328 0.119E-04 9455.0488 1541 -279.614658 0.992E-04 0.354257 0.889E-03 0.006329 0.119E-04 9461.2306 1552 -279.614655 0.987E-04 0.354234 0.884E-03 0.006329 0.118E-04 9467.7633 1556 -279.614662 0.986E-04 0.354302 0.884E-03 0.006329 0.118E-04 9473.8732 1565 -279.614660 0.983E-04 0.354268 0.881E-03 0.006329 0.118E-04 9483.4699 1575 -279.614666 0.974E-04 0.354348 0.876E-03 0.006330 0.116E-04 9501.3595 1580 -279.614665 0.971E-04 0.354329 0.873E-03 0.006329 0.116E-04 9503.6753 1588 -279.614666 0.969E-04 0.354333 0.871E-03 0.006330 0.116E-04 9510.0078 1589 -279.614665 0.968E-04 0.354326 0.870E-03 0.006330 0.116E-04 9512.8541 1596 -279.614665 0.966E-04 0.354313 0.869E-03 0.006330 0.115E-04 9519.7962 1603 -279.614660 0.965E-04 0.354262 0.868E-03 0.006329 0.115E-04 9522.2112 1611 -279.614666 0.965E-04 0.354307 0.867E-03 0.006330 0.115E-04 9533.0691 1625 -279.614656 0.961E-04 0.354218 0.863E-03 0.006329 0.115E-04 9551.2119 1626 -279.614656 0.960E-04 0.354230 0.862E-03 0.006329 0.115E-04 9555.2822 1631 -279.614646 0.959E-04 0.354137 0.861E-03 0.006328 0.115E-04 9560.9985 1635 -279.614653 0.958E-04 0.354198 0.860E-03 0.006328 0.115E-04 9564.7493 1640 -279.614658 0.957E-04 0.354243 0.859E-03 0.006329 0.114E-04 9568.2348 1643 -279.614655 0.956E-04 0.354219 0.858E-03 0.006329 0.114E-04 9571.5013 1651 -279.614656 0.953E-04 0.354227 0.856E-03 0.006329 0.114E-04 9586.9595 1670 -279.614663 0.949E-04 0.354273 0.852E-03 0.006330 0.113E-04 9600.4350 1672 -279.614660 0.948E-04 0.354250 0.851E-03 0.006329 0.113E-04 9601.8424 1674 -279.614660 0.947E-04 0.354248 0.850E-03 0.006329 0.113E-04 9602.9495 1678 -279.614661 0.946E-04 0.354245 0.849E-03 0.006330 0.113E-04 9608.1857 1680 -279.614659 0.945E-04 0.354224 0.849E-03 0.006329 0.113E-04 9615.4039 1685 -279.614659 0.945E-04 0.354213 0.848E-03 0.006330 0.113E-04 9623.6988 1703 -279.614665 0.938E-04 0.354267 0.842E-03 0.006330 0.112E-04 9635.9235 1715 -279.614655 0.935E-04 0.354187 0.840E-03 0.006329 0.112E-04 9649.3098 1716 -279.614655 0.935E-04 0.354184 0.839E-03 0.006329 0.112E-04 9650.8955 1717 -279.614653 0.934E-04 0.354171 0.839E-03 0.006329 0.112E-04 9659.6397 1727 -279.614647 0.931E-04 0.354118 0.836E-03 0.006328 0.111E-04 9663.3562 1737 -279.614633 0.920E-04 0.354004 0.828E-03 0.006326 0.110E-04 9673.2383 1738 -279.614630 0.920E-04 0.353975 0.828E-03 0.006326 0.110E-04 9693.9141 1763 -279.614641 0.913E-04 0.354077 0.821E-03 0.006327 0.109E-04 9696.0659 1777 -279.614640 0.910E-04 0.354084 0.819E-03 0.006327 0.109E-04 9697.5547 1784 -279.614626 0.910E-04 0.353981 0.818E-03 0.006325 0.109E-04 9698.5790 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 6.325049095103626E-003 ------- .. >>>>> [ RES MEM : 10.465641 GB ] [ VIRT MEM : 21.082577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175514.330627 s ] [ CPU TIME: 8947899.702689 s ] <<<<< .. * Number of generators 10485740 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 10.469131 GB ] [ VIRT MEM : 21.086483 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175514.573525 s ] [ CPU TIME: 8947899.944811 s ] <<<<< .. * Number of selectors 10485740 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9488895575396373 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.56848958 # PT2 -0.04613693 0.00009089 # rPT2 -0.04584694 0.00009032 # # E+PT2 -279.61462651 0.00009089 # E+rPT2 -279.61433652 0.00009032 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 3.333620408102068E-003 E = -279.568489579375 Variance = 0.353981105458777 +/- 8.168957319288629E-004 PT norm = 7.953017726060735E-002 +/- 6.816618962299172E-005 PT2 = -4.613692659226192E-002 +/- 9.088739447412868E-005 rPT2 = -4.584694243052844E-002 +/- 9.031614045169145E-005 E+PT2 = -279.614626505967 +/- 9.088739447412868E-005 E+rPT2 = -279.614336521805 +/- 9.031614045169145E-005 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.48039232884 Vee = 305.483262195163 Vecp = 0.000000000000000E+000 T = 279.320914139383 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0531 -279.63598612 -0.0611 -279.63537440 -0.0703 -279.63439850 -0.0803 -279.63367901 -0.0915 -279.63310401 -0.1039 -279.63257577 -0.1184 -279.63207035 =========== =================== * Number of unique alpha determinants 1041591 * Number of unique beta determinants 1041126 .. >>>>> [ RES MEM : 14.337242 GB ] [ VIRT MEM : 24.813183 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175945.607013 s ] [ CPU TIME: 8951332.128227 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20971520 * Number of threads for diagonalization 128 * Memory(Gb) 34.84238600730896 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -279.5684895794 0.003334 0.141E-02 1 -279.5778461185 0.002890 0.991E-04 2 -279.5780277890 0.002909 0.826E-05 3 -279.5780530917 0.002928 0.143E-05 4 -279.5780589899 0.002929 0.360E-06 5 -279.5780603775 0.002924 0.770E-07 6 -279.5780606941 0.002921 0.212E-07 7 -279.5780607759 0.002920 0.585E-08 8 -279.5780607982 0.002919 0.191E-08 9 -279.5780608049 0.002918 0.495E-09 10 -279.5780608068 0.002918 0.125E-09 11 -279.5780608073 0.002918 0.310E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 37.003117 GB ] [ VIRT MEM : 50.284348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179724.820765 s ] [ CPU TIME: 8967950.866299 s ] <<<<< .. .. >>>>> [ RES MEM : 14.034382 GB ] [ VIRT MEM : 24.500637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179727.242108 s ] [ CPU TIME: 8967953.268266 s ] <<<<< .. * Energy of state 1 -279.5780608073107 * S^2 of state 1 0.2917858321338894E-02 * Saved determinants 20971520 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 14.020176 GB ] [ VIRT MEM : 24.485008 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179865.933573 s ] [ CPU TIME: 8968879.834626 s ] <<<<< .. * Number of generators 20971470 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 14.577110 GB ] [ VIRT MEM : 25.324879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179878.036760 s ] [ CPU TIME: 8969134.941527 s ] <<<<< .. * Number of selectors 20971470 * pt2_n_tasks_max 870 * PT2 Energy denominator -279.5780608073107 .. >>>>> [ RES MEM : 17.197052 GB ] [ VIRT MEM : 27.923672 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179890.417358 s ] [ CPU TIME: 8970020.847440 s ] <<<<< .. * Number of generators 20971470 * Number of comb teeth 100 .. >>>>> [ RES MEM : 17.197052 GB ] [ VIRT MEM : 27.923672 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179890.853277 s ] [ CPU TIME: 8970021.283154 s ] <<<<< .. * Number of selectors 20971470 * pt2_n_tasks_max 870 * Number of tasks 21699670 * Number of fragmented tasks 13272 * Number of threads for PT2 128 * Memory (Gb) 53.52876637466252 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -279.616724 0.419E-02 0.306321 0.412E-01 0.005155 0.438E-03 2241.3115 4 -279.616438 0.283E-02 0.302268 0.280E-01 0.005136 0.295E-03 2612.4586 5 -279.616250 0.215E-02 0.297465 0.218E-01 0.005154 0.224E-03 2933.5740 6 -279.615599 0.186E-02 0.291338 0.187E-01 0.005081 0.196E-03 3287.8475 7 -279.615937 0.160E-02 0.294756 0.161E-01 0.005105 0.166E-03 3509.2658 8 -279.615816 0.138E-02 0.293302 0.139E-01 0.005097 0.143E-03 3841.4321 9 -279.616141 0.126E-02 0.295690 0.125E-01 0.005141 0.133E-03 4165.1015 10 -279.616081 0.112E-02 0.295718 0.111E-01 0.005127 0.119E-03 4227.0097 11 -279.616178 0.102E-02 0.296149 0.100E-01 0.005144 0.109E-03 4273.8722 12 -279.616376 0.951E-03 0.299130 0.966E-02 0.005147 0.997E-04 4428.0826 13 -279.616230 0.886E-03 0.298268 0.891E-02 0.005126 0.940E-04 4464.6417 14 -279.616319 0.824E-03 0.298571 0.825E-02 0.005146 0.892E-04 4673.3136 15 -279.616116 0.793E-03 0.296852 0.787E-02 0.005123 0.864E-04 4788.0385 16 -279.616233 0.751E-03 0.297640 0.740E-02 0.005140 0.825E-04 4835.0030 17 -279.616371 0.717E-03 0.298634 0.700E-02 0.005158 0.798E-04 4856.0364 18 -279.616764 0.784E-03 0.302067 0.745E-02 0.005203 0.878E-04 4970.1002 19 -279.616914 0.757E-03 0.303376 0.717E-02 0.005223 0.855E-04 5190.2203 20 -279.617147 0.756E-03 0.305659 0.718E-02 0.005244 0.840E-04 5356.5008 21 -279.617270 0.729E-03 0.307088 0.698E-02 0.005254 0.804E-04 5399.6727 22 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18778.1268 1687 -279.617362 0.955E-04 0.310106 0.869E-03 0.005238 0.113E-04 18782.8778 1692 -279.617364 0.954E-04 0.310129 0.868E-03 0.005238 0.113E-04 18793.6669 1695 -279.617361 0.953E-04 0.310096 0.868E-03 0.005238 0.112E-04 18799.0830 1696 -279.617360 0.953E-04 0.310086 0.867E-03 0.005237 0.112E-04 18803.9569 1700 -279.617352 0.952E-04 0.310015 0.866E-03 0.005237 0.112E-04 18811.3874 1701 -279.617354 0.952E-04 0.310028 0.866E-03 0.005237 0.112E-04 18813.9344 1710 -279.617342 0.951E-04 0.309908 0.865E-03 0.005235 0.112E-04 18832.4676 1724 -279.617363 0.941E-04 0.310102 0.856E-03 0.005238 0.111E-04 18833.7145 1725 -279.617365 0.940E-04 0.310121 0.856E-03 0.005238 0.111E-04 18864.2690 1726 -279.617366 0.940E-04 0.310123 0.856E-03 0.005238 0.111E-04 18868.8155 1727 -279.617364 0.939E-04 0.310110 0.855E-03 0.005238 0.111E-04 18871.0986 1733 -279.617373 0.937E-04 0.310176 0.854E-03 0.005239 0.111E-04 18883.7869 1736 -279.617369 0.937E-04 0.310142 0.853E-03 0.005239 0.111E-04 18888.7447 1738 -279.617368 0.936E-04 0.310153 0.853E-03 0.005239 0.110E-04 18896.2026 1742 -279.617371 0.935E-04 0.310179 0.852E-03 0.005239 0.110E-04 18903.8890 1754 -279.617368 0.930E-04 0.310159 0.847E-03 0.005239 0.110E-04 18921.7308 1769 -279.617355 0.925E-04 0.310031 0.843E-03 0.005237 0.109E-04 18926.7807 1770 -279.617355 0.925E-04 0.310030 0.842E-03 0.005237 0.109E-04 18954.1756 1771 -279.617356 0.924E-04 0.310036 0.842E-03 0.005237 0.109E-04 18961.8001 1779 -279.617355 0.922E-04 0.310025 0.839E-03 0.005237 0.109E-04 18974.1376 1782 -279.617359 0.922E-04 0.310047 0.839E-03 0.005238 0.109E-04 18976.3536 1786 -279.617358 0.921E-04 0.310043 0.838E-03 0.005238 0.109E-04 18985.7594 1789 -279.617360 0.919E-04 0.310066 0.837E-03 0.005238 0.109E-04 18994.5082 1798 -279.617359 0.916E-04 0.310049 0.834E-03 0.005238 0.108E-04 19019.1391 1814 -279.617350 0.911E-04 0.309961 0.829E-03 0.005237 0.108E-04 19045.2650 1817 -279.617352 0.912E-04 0.309978 0.829E-03 0.005237 0.108E-04 19049.6589 1818 -279.617353 0.911E-04 0.309988 0.829E-03 0.005237 0.108E-04 19058.6901 1824 -279.617349 0.910E-04 0.309954 0.827E-03 0.005237 0.107E-04 19070.8636 1829 -279.617352 0.909E-04 0.309983 0.827E-03 0.005237 0.107E-04 19078.1247 1834 -279.617361 0.908E-04 0.310047 0.825E-03 0.005238 0.107E-04 19088.7758 1848 -279.617375 0.906E-04 0.310154 0.824E-03 0.005240 0.107E-04 19116.1994 1861 -279.617354 0.903E-04 0.309977 0.821E-03 0.005238 0.107E-04 19139.9964 1865 -279.617352 0.902E-04 0.309961 0.820E-03 0.005237 0.107E-04 19154.6446 1875 -279.617346 0.898E-04 0.309896 0.817E-03 0.005237 0.106E-04 19173.9076 1885 -279.617353 0.896E-04 0.309961 0.814E-03 0.005238 0.106E-04 19179.7302 1899 -279.617338 0.894E-04 0.309827 0.812E-03 0.005236 0.106E-04 19204.3198 1912 -279.617332 0.879E-04 0.309783 0.800E-03 0.005235 0.104E-04 19228.9079 1917 -279.617329 0.877E-04 0.309754 0.799E-03 0.005235 0.104E-04 19234.0919 1921 -279.617336 0.876E-04 0.309816 0.798E-03 0.005235 0.103E-04 19244.5746 1929 -279.617351 0.876E-04 0.309957 0.797E-03 0.005237 0.103E-04 19258.4115 1930 -279.617348 0.876E-04 0.309933 0.797E-03 0.005237 0.103E-04 19261.7349 1931 -279.617349 0.875E-04 0.309944 0.797E-03 0.005237 0.103E-04 19272.4284 1950 -279.617339 0.872E-04 0.309850 0.793E-03 0.005236 0.103E-04 19291.6627 1963 -279.617337 0.868E-04 0.309830 0.789E-03 0.005235 0.103E-04 19318.8647 1964 -279.617337 0.867E-04 0.309825 0.789E-03 0.005235 0.102E-04 19325.2073 1974 -279.617336 0.864E-04 0.309825 0.786E-03 0.005235 0.102E-04 19334.9293 1982 -279.617333 0.862E-04 0.309803 0.785E-03 0.005235 0.102E-04 19352.7092 1988 -279.617332 0.861E-04 0.309788 0.784E-03 0.005235 0.102E-04 19359.2524 1990 -279.617331 0.860E-04 0.309769 0.783E-03 0.005235 0.102E-04 19362.9862 2001 -279.617333 0.858E-04 0.309774 0.780E-03 0.005235 0.101E-04 19391.9322 2017 -279.617343 0.854E-04 0.309860 0.777E-03 0.005236 0.101E-04 19409.6484 2018 -279.617342 0.854E-04 0.309852 0.777E-03 0.005236 0.101E-04 19412.2572 2021 -279.617342 0.852E-04 0.309850 0.776E-03 0.005236 0.101E-04 19415.0501 2027 -279.617347 0.850E-04 0.309891 0.774E-03 0.005237 0.100E-04 19434.5562 2038 -279.617349 0.849E-04 0.309880 0.772E-03 0.005237 0.100E-04 19443.1440 2042 -279.617351 0.848E-04 0.309905 0.771E-03 0.005238 0.100E-04 19448.9687 2045 -279.617352 0.847E-04 0.309912 0.770E-03 0.005238 0.100E-04 19453.1812 2059 -279.617360 0.843E-04 0.309948 0.766E-03 0.005239 0.997E-05 19455.0871 2061 -279.617360 0.843E-04 0.309951 0.766E-03 0.005239 0.996E-05 19481.3746 2071 -279.617356 0.840E-04 0.309924 0.764E-03 0.005239 0.994E-05 19496.4322 2073 -279.617358 0.840E-04 0.309930 0.763E-03 0.005239 0.993E-05 19509.4069 2081 -279.617363 0.838E-04 0.310002 0.763E-03 0.005239 0.990E-05 19515.0479 2086 -279.617361 0.837E-04 0.309972 0.762E-03 0.005239 0.989E-05 19521.8591 2091 -279.617358 0.836E-04 0.309947 0.761E-03 0.005239 0.987E-05 19533.8087 2097 -279.617351 0.837E-04 0.309890 0.762E-03 0.005238 0.988E-05 19538.4708 2117 -279.617371 0.824E-04 0.310073 0.753E-03 0.005240 0.970E-05 19541.0450 2118 -279.617370 0.824E-04 0.310068 0.753E-03 0.005240 0.969E-05 19559.2740 2121 -279.617375 0.824E-04 0.310100 0.752E-03 0.005241 0.970E-05 19564.4410 2142 -279.617384 0.819E-04 0.310149 0.748E-03 0.005242 0.965E-05 19580.8104 2147 -279.617384 0.818E-04 0.310148 0.747E-03 0.005242 0.963E-05 19583.1619 2156 -279.617394 0.817E-04 0.310244 0.746E-03 0.005243 0.963E-05 19592.7180 2162 -279.617401 0.816E-04 0.310304 0.745E-03 0.005244 0.962E-05 19603.7068 2189 -279.617401 0.813E-04 0.310308 0.742E-03 0.005244 0.957E-05 19620.9830 2205 -279.617396 0.809E-04 0.310256 0.739E-03 0.005244 0.952E-05 19622.3488 2244 -279.617398 0.802E-04 0.310275 0.732E-03 0.005244 0.946E-05 19647.4937 2269 -279.617384 0.798E-04 0.310176 0.728E-03 0.005242 0.941E-05 19663.2703 2272 -279.617382 0.798E-04 0.310161 0.727E-03 0.005242 0.940E-05 19664.4158 2285 -279.617389 0.794E-04 0.310207 0.724E-03 0.005243 0.937E-05 19665.7424 2286 -279.617390 0.794E-04 0.310222 0.724E-03 0.005243 0.936E-05 19685.6763 2297 -279.617403 0.794E-04 0.310332 0.724E-03 0.005244 0.936E-05 19694.0124 2304 -279.617410 0.793E-04 0.310384 0.723E-03 0.005245 0.934E-05 19699.6669 2324 -279.617420 0.789E-04 0.310469 0.719E-03 0.005246 0.931E-05 19708.0096 2370 -279.617428 0.774E-04 0.310559 0.707E-03 0.005247 0.910E-05 19732.2899 2371 -279.617429 0.773E-04 0.310569 0.707E-03 0.005247 0.909E-05 19773.0433 2463 -279.617440 0.759E-04 0.310663 0.694E-03 0.005249 0.891E-05 19778.2197 2481 -279.617443 0.756E-04 0.310700 0.691E-03 0.005249 0.888E-05 19779.2776 2486 -279.617449 0.755E-04 0.310750 0.691E-03 0.005249 0.887E-05 19781.1447 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.249066995379376E-003 ------- .. >>>>> [ RES MEM : 15.626400 GB ] [ VIRT MEM : 27.518402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 199756.730815 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 20971470 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 15.626411 GB ] [ VIRT MEM : 27.518402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 199757.263580 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 20971470 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9564626236022435 Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.57806081 # PT2 -0.03938589 0.00007535 # rPT2 -0.03918023 0.00007496 # # E+PT2 -279.61744669 0.00007535 # E+rPT2 -279.61724103 0.00007496 # ============ ============================= N_det = 20971520 N_states = 1 * State 1 < S^2 > = 2.917858321338894E-003 E = -279.578060807311 Variance = 0.310738010838916 +/- 6.894047377590461E-004 PT norm = 7.245044510131995E-002 +/- 6.107212928008558E-005 PT2 = -3.938588694825716E-002 +/- 7.534986129870208E-005 rPT2 = -3.918022731021167E-002 +/- 7.495641008045663E-005 E+PT2 = -279.617446694259 +/- 7.534986129870208E-005 E+rPT2 = -279.617241034621 +/- 7.495641008045663E-005 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.49058928118 Vee = 305.462785570759 Vecp = 0.000000000000000E+000 T = 279.342016488198 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0458 -279.63431083 -0.0531 -279.63510803 -0.0611 -279.63509002 -0.0703 -279.63454880 -0.0803 -279.63400678 -0.0915 -279.63350842 -0.1039 -279.63302236 =========== =================== * Number of unique alpha determinants 1789711 * Number of unique beta determinants 1790197 .. >>>>> [ RES MEM : 22.385044 GB ] [ VIRT MEM : 33.503609 GB ] <<<<< .. .. >>>>> [ WALL TIME: 200790.039914 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41943040 * Number of threads for diagonalization 128 * Memory(Gb) 68.14676951617002 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -279.5780608073 0.002918 0.122E-02 1 -279.5863351667 0.002467 0.973E-04 2 -279.5865084280 0.002490 0.903E-05 3 -279.5865338318 0.002510 0.134E-05 4 -279.5865396084 0.002511 0.360E-06 5 -279.5865410810 0.002506 0.835E-07 6 -279.5865414322 0.002504 0.217E-07 7 -279.5865415244 0.002503 0.592E-08 8 -279.5865415503 0.002503 0.184E-08 9 -279.5865415579 0.002503 0.543E-09 10 -279.5865415603 0.002503 0.175E-09 11 -279.5865415611 0.002502 0.503E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 68.052040 GB ] [ VIRT MEM : 84.815834 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211128.227469 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 22.114552 GB ] [ VIRT MEM : 33.250874 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211132.722320 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -279.5865415610721 * S^2 of state 1 0.2502449180749990E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 22.082851 GB ] [ VIRT MEM : 33.190617 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211459.637454 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41942929 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 23.096134 GB ] [ VIRT MEM : 33.977596 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211484.518473 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41942929 * pt2_n_tasks_max 870 * PT2 Energy denominator -279.5865415610721 .. >>>>> [ RES MEM : 29.409691 GB ] [ VIRT MEM : 40.214886 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211515.565038 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41942929 * Number of comb teeth 100 .. >>>>> [ RES MEM : 29.409691 GB ] [ VIRT MEM : 40.214886 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211516.473170 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41942929 * pt2_n_tasks_max 870 * Number of tasks 42715047 * Number of fragmented tasks 14420 * Number of threads for PT2 128 * Memory (Gb) 55.81548301812261 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -279.622972 0.266E-02 0.298359 0.209E-01 0.004689 0.375E-03 4425.1825 4 -279.621484 0.242E-02 0.283459 0.216E-01 0.004531 0.305E-03 5174.5537 5 -279.622303 0.203E-02 0.293224 0.194E-01 0.004597 0.241E-03 5818.8958 6 -279.622083 0.165E-02 0.292036 0.156E-01 0.004562 0.198E-03 6506.6855 7 -279.622002 0.138E-02 0.292129 0.131E-01 0.004539 0.167E-03 6956.4889 8 -279.621762 0.121E-02 0.289607 0.115E-01 0.004513 0.146E-03 7602.3013 9 -279.621653 0.107E-02 0.288188 0.102E-01 0.004504 0.129E-03 8204.3588 10 -279.621541 0.962E-03 0.286113 0.938E-02 0.004505 0.115E-03 8365.4309 11 -279.621463 0.872E-03 0.285701 0.847E-02 0.004491 0.104E-03 8496.3513 12 -279.622327 0.119E-02 0.292735 0.105E-01 0.004598 0.145E-03 8855.3984 13 -279.622038 0.113E-02 0.289848 0.101E-01 0.004569 0.137E-03 8932.1200 14 -279.622119 0.105E-02 0.291368 0.948E-02 0.004570 0.127E-03 9278.6726 15 -279.621659 0.108E-02 0.287587 0.962E-02 0.004510 0.133E-03 9569.0179 17 -279.621687 0.954E-03 0.287721 0.856E-02 0.004514 0.116E-03 9669.4860 18 -279.621692 0.898E-03 0.287529 0.806E-02 0.004518 0.109E-03 9844.5757 19 -279.621539 0.863E-03 0.286132 0.776E-02 0.004501 0.105E-03 10314.3586 20 -279.621370 0.836E-03 0.284697 0.750E-02 0.004481 0.101E-03 10684.7998 21 -279.621346 0.795E-03 0.284450 0.713E-02 0.004479 0.964E-04 10730.4397 22 -279.621004 0.832E-03 0.281138 0.757E-02 0.004442 0.987E-04 10875.4982 23 -279.620935 0.798E-03 0.280040 0.732E-02 0.004441 0.943E-04 10949.9005 24 -279.620540 0.862E-03 0.276643 0.781E-02 0.004393 0.102E-03 11104.9667 25 -279.620894 0.901E-03 0.279834 0.815E-02 0.004434 0.106E-03 11239.9886 26 -279.621022 0.874E-03 0.280979 0.791E-02 0.004449 0.103E-03 11266.5386 27 -279.620836 0.862E-03 0.279089 0.786E-02 0.004431 0.101E-03 11693.5765 28 -279.620840 0.830E-03 0.279345 0.758E-02 0.004430 0.969E-04 12036.3841 29 -279.620710 0.812E-03 0.278167 0.741E-02 0.004414 0.946E-04 12290.4531 30 -279.620763 0.787E-03 0.278608 0.718E-02 0.004421 0.917E-04 12594.8677 31 -279.620960 0.788E-03 0.279968 0.710E-02 0.004448 0.929E-04 12665.2007 32 -279.620799 0.780E-03 0.278780 0.697E-02 0.004426 0.925E-04 12929.2536 33 -279.620790 0.756E-03 0.278848 0.676E-02 0.004423 0.897E-04 13031.7818 34 -279.620672 0.744E-03 0.278044 0.662E-02 0.004406 0.887E-04 13296.6877 35 -279.620456 0.754E-03 0.276049 0.673E-02 0.004382 0.895E-04 13430.3083 36 -279.620486 0.733E-03 0.276215 0.655E-02 0.004386 0.870E-04 13463.7742 37 -279.620490 0.713E-03 0.276432 0.637E-02 0.004386 0.846E-04 13557.6427 38 -279.620402 0.699E-03 0.275466 0.627E-02 0.004378 0.826E-04 13620.7124 39 -279.620411 0.680E-03 0.275596 0.611E-02 0.004379 0.804E-04 13786.0552 40 -279.620310 0.671E-03 0.274563 0.604E-02 0.004369 0.790E-04 13869.4581 41 -279.620307 0.654E-03 0.274450 0.589E-02 0.004370 0.771E-04 14106.3830 42 -279.620620 0.711E-03 0.277376 0.645E-02 0.004405 0.828E-04 14246.8282 43 -279.620561 0.697E-03 0.277025 0.631E-02 0.004395 0.813E-04 14496.0997 44 -279.620459 0.688E-03 0.276460 0.619E-02 0.004380 0.810E-04 14554.5281 45 -279.620342 0.682E-03 0.275330 0.616E-02 0.004367 0.801E-04 14656.5528 46 -279.620267 0.672E-03 0.274562 0.607E-02 0.004360 0.787E-04 14688.7874 47 -279.620215 0.659E-03 0.274040 0.596E-02 0.004354 0.772E-04 14896.2518 48 -279.620214 0.644E-03 0.274038 0.582E-02 0.004353 0.755E-04 14960.8021 49 -279.620276 0.634E-03 0.274238 0.571E-02 0.004366 0.751E-04 15041.6581 50 -279.620336 0.624E-03 0.274555 0.560E-02 0.004376 0.742E-04 15198.3439 51 -279.620260 0.616E-03 0.273848 0.553E-02 0.004367 0.734E-04 15250.1241 52 -279.620311 0.606E-03 0.274413 0.545E-02 0.004372 0.722E-04 15348.8261 53 -279.620272 0.596E-03 0.273989 0.536E-02 0.004368 0.709E-04 15410.3495 54 -279.620238 0.586E-03 0.273805 0.526E-02 0.004362 0.698E-04 15524.2135 55 -279.620272 0.577E-03 0.273967 0.517E-02 0.004368 0.688E-04 15623.8884 58 -279.620131 0.557E-03 0.272667 0.499E-02 0.004353 0.664E-04 15704.9867 60 -279.620154 0.538E-03 0.273029 0.484E-02 0.004353 0.641E-04 15769.4905 61 -279.620127 0.530E-03 0.273045 0.476E-02 0.004347 0.634E-04 15801.3512 62 -279.620073 0.523E-03 0.272677 0.469E-02 0.004339 0.626E-04 15881.8922 63 -279.619995 0.521E-03 0.271977 0.467E-02 0.004330 0.622E-04 15951.2285 64 -279.620086 0.521E-03 0.272760 0.466E-02 0.004341 0.622E-04 15967.4802 65 -279.620213 0.528E-03 0.273753 0.469E-02 0.004357 0.633E-04 15978.3721 67 -279.620151 0.519E-03 0.273234 0.463E-02 0.004350 0.620E-04 16043.0316 68 -279.620085 0.516E-03 0.272590 0.462E-02 0.004343 0.615E-04 16097.1596 69 -279.620056 0.510E-03 0.272228 0.457E-02 0.004341 0.606E-04 16157.4494 71 -279.620074 0.496E-03 0.272340 0.445E-02 0.004343 0.590E-04 16272.3884 72 -279.620071 0.489E-03 0.272250 0.439E-02 0.004344 0.582E-04 16287.6053 73 -279.620165 0.492E-03 0.272989 0.439E-02 0.004357 0.587E-04 16330.8770 74 -279.620178 0.484E-03 0.273044 0.432E-02 0.004359 0.578E-04 16412.1395 75 -279.620076 0.489E-03 0.272158 0.436E-02 0.004347 0.584E-04 16448.3718 76 -279.620102 0.483E-03 0.272233 0.430E-02 0.004352 0.579E-04 16499.0085 77 -279.620096 0.477E-03 0.272204 0.424E-02 0.004351 0.571E-04 16578.2960 78 -279.620006 0.479E-03 0.271431 0.426E-02 0.004340 0.574E-04 16647.8164 79 -279.619933 0.479E-03 0.270751 0.426E-02 0.004332 0.573E-04 16669.3047 80 -279.619913 0.473E-03 0.270579 0.421E-02 0.004330 0.566E-04 16682.7823 81 -279.619858 0.470E-03 0.270162 0.418E-02 0.004323 0.564E-04 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34604.8532 1073 -279.620001 0.119E-03 0.271566 0.110E-02 0.004335 0.138E-04 34618.3717 1074 -279.620000 0.119E-03 0.271559 0.109E-02 0.004335 0.138E-04 34622.9326 1076 -279.619995 0.119E-03 0.271513 0.109E-02 0.004334 0.138E-04 34649.4776 1078 -279.619993 0.118E-03 0.271492 0.109E-02 0.004334 0.138E-04 34671.2279 1079 -279.619993 0.118E-03 0.271493 0.109E-02 0.004334 0.137E-04 34685.2483 1080 -279.619992 0.118E-03 0.271488 0.109E-02 0.004334 0.137E-04 34702.0313 1082 -279.619992 0.118E-03 0.271492 0.109E-02 0.004334 0.137E-04 34711.0549 1091 -279.619997 0.117E-03 0.271528 0.108E-02 0.004334 0.136E-04 34783.0133 1092 -279.619996 0.117E-03 0.271519 0.108E-02 0.004334 0.136E-04 34794.6744 1096 -279.619989 0.117E-03 0.271453 0.108E-02 0.004334 0.136E-04 34821.1176 1099 -279.619984 0.117E-03 0.271408 0.108E-02 0.004333 0.136E-04 34843.1716 1103 -279.619985 0.116E-03 0.271447 0.107E-02 0.004333 0.135E-04 34874.2269 1104 -279.619983 0.116E-03 0.271423 0.107E-02 0.004333 0.135E-04 34876.3968 1105 -279.619980 0.116E-03 0.271402 0.107E-02 0.004332 0.135E-04 34884.2217 1115 -279.619959 0.116E-03 0.271247 0.107E-02 0.004329 0.135E-04 34956.0288 1116 -279.619956 0.116E-03 0.271226 0.107E-02 0.004329 0.135E-04 34957.2521 1117 -279.619955 0.115E-03 0.271229 0.106E-02 0.004329 0.134E-04 34969.8413 1119 -279.619948 0.115E-03 0.271161 0.106E-02 0.004328 0.134E-04 34994.7909 1122 -279.619938 0.115E-03 0.271068 0.106E-02 0.004327 0.134E-04 35011.6743 1123 -279.619936 0.115E-03 0.271043 0.106E-02 0.004327 0.134E-04 35023.4217 1126 -279.619943 0.115E-03 0.271113 0.106E-02 0.004327 0.134E-04 35050.0566 1127 -279.619941 0.115E-03 0.271099 0.106E-02 0.004327 0.134E-04 35058.9059 1138 -279.619944 0.115E-03 0.271146 0.106E-02 0.004327 0.134E-04 35125.7401 1139 -279.619939 0.115E-03 0.271106 0.106E-02 0.004326 0.134E-04 35128.7383 1141 -279.619937 0.115E-03 0.271072 0.106E-02 0.004326 0.133E-04 35156.6506 1145 -279.619937 0.114E-03 0.271087 0.106E-02 0.004326 0.133E-04 35170.2036 1147 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0.112E-03 0.271117 0.104E-02 0.004327 0.130E-04 35536.6525 1200 -279.619938 0.112E-03 0.271100 0.103E-02 0.004327 0.130E-04 35570.9901 1203 -279.619944 0.112E-03 0.271172 0.103E-02 0.004327 0.130E-04 35589.0453 1204 -279.619940 0.112E-03 0.271143 0.103E-02 0.004327 0.130E-04 35606.6169 1209 -279.619942 0.112E-03 0.271142 0.103E-02 0.004327 0.130E-04 35639.7439 1211 -279.619938 0.111E-03 0.271107 0.103E-02 0.004327 0.130E-04 35647.5281 1212 -279.619937 0.111E-03 0.271081 0.103E-02 0.004327 0.130E-04 35653.1318 1216 -279.619931 0.111E-03 0.271015 0.103E-02 0.004326 0.129E-04 35690.4265 1217 -279.619938 0.111E-03 0.271090 0.103E-02 0.004327 0.129E-04 35696.5014 1219 -279.619943 0.111E-03 0.271147 0.103E-02 0.004327 0.129E-04 35700.8928 1222 -279.619939 0.111E-03 0.271126 0.102E-02 0.004327 0.129E-04 35708.6312 1228 -279.619933 0.110E-03 0.271096 0.102E-02 0.004326 0.129E-04 35744.2718 1229 -279.619926 0.111E-03 0.271037 0.102E-02 0.004325 0.129E-04 35762.8024 1231 -279.619932 0.111E-03 0.271097 0.102E-02 0.004325 0.129E-04 35779.8502 1237 -279.619940 0.111E-03 0.271177 0.102E-02 0.004326 0.129E-04 35831.6117 1243 -279.619941 0.110E-03 0.271196 0.102E-02 0.004326 0.128E-04 35865.5532 1245 -279.619935 0.110E-03 0.271139 0.102E-02 0.004325 0.128E-04 35872.6408 1246 -279.619936 0.110E-03 0.271135 0.102E-02 0.004326 0.128E-04 35885.2954 1252 -279.619940 0.110E-03 0.271191 0.102E-02 0.004326 0.128E-04 35916.6769 1253 -279.619939 0.110E-03 0.271185 0.102E-02 0.004326 0.128E-04 35918.1847 1255 -279.619931 0.110E-03 0.271103 0.102E-02 0.004325 0.128E-04 35936.2391 1258 -279.619935 0.110E-03 0.271132 0.102E-02 0.004325 0.128E-04 35954.8012 1264 -279.619937 0.110E-03 0.271173 0.102E-02 0.004325 0.128E-04 35991.5119 1266 -279.619938 0.110E-03 0.271172 0.102E-02 0.004326 0.127E-04 35998.2106 1267 -279.619935 0.109E-03 0.271124 0.101E-02 0.004326 0.127E-04 36006.7682 1272 -279.619950 0.109E-03 0.271252 0.101E-02 0.004327 0.127E-04 36060.7458 1277 -279.619945 0.109E-03 0.271220 0.101E-02 0.004327 0.127E-04 36090.3552 1280 -279.619946 0.109E-03 0.271243 0.101E-02 0.004327 0.127E-04 36109.6308 1283 -279.619956 0.109E-03 0.271308 0.101E-02 0.004328 0.127E-04 36128.1320 1289 -279.619961 0.109E-03 0.271337 0.100E-02 0.004329 0.126E-04 36165.3151 1290 -279.619962 0.109E-03 0.271360 0.100E-02 0.004329 0.126E-04 36170.3007 1293 -279.619952 0.109E-03 0.271270 0.100E-02 0.004328 0.126E-04 36178.4409 1298 -279.619950 0.108E-03 0.271248 0.100E-02 0.004328 0.126E-04 36210.8881 1299 -279.619958 0.108E-03 0.271316 0.100E-02 0.004328 0.126E-04 36215.8251 1300 -279.619967 0.109E-03 0.271405 0.100E-02 0.004330 0.127E-04 36233.7275 1304 -279.619978 0.109E-03 0.271488 0.100E-02 0.004331 0.126E-04 36263.4494 1309 -279.619981 0.108E-03 0.271520 0.100E-02 0.004331 0.126E-04 36279.4233 1313 -279.619977 0.108E-03 0.271481 0.999E-03 0.004331 0.126E-04 36298.1071 1319 -279.619978 0.108E-03 0.271490 0.997E-03 0.004331 0.126E-04 36342.8734 1321 -279.619980 0.108E-03 0.271502 0.995E-03 0.004331 0.125E-04 36350.5470 1328 -279.619997 0.108E-03 0.271652 0.994E-03 0.004333 0.125E-04 36383.6471 1329 -279.620000 0.108E-03 0.271674 0.994E-03 0.004334 0.125E-04 36385.6383 1330 -279.620000 0.108E-03 0.271679 0.993E-03 0.004334 0.125E-04 36401.8450 1331 -279.620005 0.108E-03 0.271720 0.993E-03 0.004334 0.125E-04 36407.7485 1337 -279.620015 0.107E-03 0.271821 0.991E-03 0.004335 0.125E-04 36437.3335 1339 -279.620016 0.107E-03 0.271838 0.990E-03 0.004335 0.125E-04 36465.2163 1344 -279.620009 0.107E-03 0.271786 0.988E-03 0.004334 0.125E-04 36474.4890 1349 -279.620010 0.107E-03 0.271800 0.988E-03 0.004334 0.125E-04 36511.1212 1350 -279.620011 0.107E-03 0.271801 0.987E-03 0.004334 0.125E-04 36515.1573 1352 -279.620008 0.107E-03 0.271789 0.986E-03 0.004334 0.125E-04 36524.1948 1359 -279.620007 0.107E-03 0.271783 0.985E-03 0.004334 0.124E-04 36577.8680 1365 -279.619999 0.107E-03 0.271714 0.982E-03 0.004333 0.124E-04 36582.1683 1369 -279.620009 0.106E-03 0.271801 0.981E-03 0.004334 0.124E-04 36613.5555 1372 -279.620012 0.106E-03 0.271826 0.980E-03 0.004334 0.124E-04 36649.5378 1378 -279.620018 0.106E-03 0.271883 0.978E-03 0.004335 0.123E-04 36688.2126 1380 -279.620017 0.106E-03 0.271881 0.977E-03 0.004335 0.123E-04 36696.1283 1386 -279.620022 0.105E-03 0.271930 0.973E-03 0.004335 0.123E-04 36732.5525 1388 -279.620020 0.105E-03 0.271909 0.971E-03 0.004335 0.123E-04 36745.7181 1389 -279.620022 0.105E-03 0.271935 0.971E-03 0.004335 0.123E-04 36751.2716 1390 -279.620026 0.105E-03 0.271980 0.971E-03 0.004336 0.123E-04 36755.6161 1395 -279.620026 0.105E-03 0.271965 0.969E-03 0.004336 0.122E-04 36780.0863 1396 -279.620024 0.105E-03 0.271953 0.969E-03 0.004335 0.122E-04 36786.3717 1400 -279.620028 0.105E-03 0.271997 0.968E-03 0.004336 0.122E-04 36824.2135 1407 -279.620014 0.105E-03 0.271871 0.965E-03 0.004334 0.122E-04 36858.9171 1409 -279.620012 0.104E-03 0.271848 0.964E-03 0.004334 0.122E-04 36865.9919 1416 -279.620014 0.104E-03 0.271875 0.961E-03 0.004334 0.121E-04 36904.2947 1417 -279.620014 0.104E-03 0.271878 0.960E-03 0.004334 0.121E-04 36916.1369 1419 -279.620019 0.104E-03 0.271914 0.959E-03 0.004335 0.121E-04 36924.7516 1420 -279.620020 0.104E-03 0.271917 0.959E-03 0.004335 0.121E-04 36932.8803 1422 -279.620023 0.104E-03 0.271933 0.957E-03 0.004335 0.121E-04 36950.4039 1424 -279.620026 0.104E-03 0.271967 0.956E-03 0.004336 0.121E-04 36955.2347 1431 -279.620029 0.104E-03 0.271988 0.956E-03 0.004336 0.121E-04 36997.0651 1437 -279.620028 0.103E-03 0.272002 0.953E-03 0.004336 0.120E-04 37026.7615 1438 -279.620027 0.103E-03 0.271987 0.952E-03 0.004336 0.120E-04 37031.6806 1439 -279.620026 0.103E-03 0.271977 0.952E-03 0.004335 0.120E-04 37033.2010 1446 -279.620033 0.103E-03 0.272048 0.950E-03 0.004336 0.120E-04 37085.0429 1448 -279.620035 0.103E-03 0.272068 0.949E-03 0.004337 0.120E-04 37100.9797 1449 -279.620034 0.103E-03 0.272063 0.949E-03 0.004336 0.120E-04 37105.7688 1453 -279.620037 0.103E-03 0.272096 0.947E-03 0.004336 0.119E-04 37119.8223 1454 -279.620037 0.103E-03 0.272106 0.947E-03 0.004336 0.119E-04 37123.1636 1461 -279.620035 0.102E-03 0.272106 0.945E-03 0.004336 0.119E-04 37169.3430 1462 -279.620034 0.102E-03 0.272095 0.945E-03 0.004336 0.119E-04 37171.9205 1466 -279.620036 0.102E-03 0.272101 0.943E-03 0.004336 0.119E-04 37201.7919 1467 -279.620037 0.102E-03 0.272108 0.942E-03 0.004336 0.119E-04 37208.9273 1476 -279.620046 0.102E-03 0.272193 0.939E-03 0.004337 0.118E-04 37250.6752 1477 -279.620050 0.102E-03 0.272226 0.939E-03 0.004338 0.118E-04 37255.9316 1479 -279.620044 0.102E-03 0.272174 0.938E-03 0.004337 0.118E-04 37274.6453 1480 -279.620042 0.102E-03 0.272152 0.938E-03 0.004337 0.118E-04 37278.5370 1481 -279.620046 0.102E-03 0.272201 0.938E-03 0.004337 0.118E-04 37292.2134 1482 -279.620046 0.102E-03 0.272200 0.938E-03 0.004337 0.118E-04 37294.6483 1492 -279.620046 0.101E-03 0.272211 0.937E-03 0.004337 0.118E-04 37352.7726 1497 -279.620043 0.101E-03 0.272183 0.935E-03 0.004337 0.118E-04 37369.4833 1499 -279.620044 0.101E-03 0.272187 0.934E-03 0.004337 0.118E-04 37392.8117 1506 -279.620042 0.101E-03 0.272193 0.931E-03 0.004337 0.117E-04 37423.3242 1507 -279.620044 0.101E-03 0.272222 0.931E-03 0.004337 0.117E-04 37427.8559 1514 -279.620048 0.100E-03 0.272254 0.928E-03 0.004337 0.117E-04 37447.6718 1515 -279.620044 0.101E-03 0.272207 0.929E-03 0.004337 0.117E-04 37451.8930 1519 -279.620037 0.100E-03 0.272154 0.928E-03 0.004336 0.117E-04 37464.1869 1520 -279.620035 0.100E-03 0.272129 0.927E-03 0.004336 0.117E-04 37466.5288 1527 -279.620048 0.997E-04 0.272239 0.922E-03 0.004337 0.116E-04 37516.4626 1528 -279.620048 0.997E-04 0.272236 0.922E-03 0.004337 0.116E-04 37525.3582 1531 -279.620052 0.996E-04 0.272274 0.921E-03 0.004338 0.116E-04 37551.6127 1535 -279.620058 0.994E-04 0.272316 0.919E-03 0.004339 0.116E-04 37576.7154 1542 -279.620061 0.992E-04 0.272337 0.918E-03 0.004339 0.115E-04 37601.4349 1546 -279.620065 0.990E-04 0.272369 0.916E-03 0.004340 0.115E-04 37635.7129 1547 -279.620065 0.989E-04 0.272381 0.915E-03 0.004340 0.115E-04 37718.4892 1584 -279.620043 0.975E-04 0.272184 0.902E-03 0.004337 0.113E-04 37725.1203 1586 -279.620047 0.975E-04 0.272229 0.902E-03 0.004337 0.113E-04 37726.8638 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.337636747297577E-003 ------- .. >>>>> [ RES MEM : 27.589806 GB ] [ VIRT MEM : 40.312069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 249409.019340 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41942929 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 27.589817 GB ] [ VIRT MEM : 40.312069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 249409.996302 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41942929 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9630366496704690 Summary at N_det = 41943040 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.58654156 # PT2 -0.03350727 0.00009744 # rPT2 -0.03336256 0.00009702 # # E+PT2 -279.62004883 0.00009744 # E+rPT2 -279.61990412 0.00009702 # ============ ============================= N_det = 41943040 N_states = 1 * State 1 < S^2 > = 2.502449180749990E-003 E = -279.586541561072 Variance = 0.272242312430595 +/- 9.014427371146875E-004 PT norm = 6.586073752470115E-002 +/- 8.590605430465666E-005 PT2 = -3.350727004172710E-002 +/- 9.744310843663853E-005 rPT2 = -3.336255539546000E-002 +/- 9.702226111153523E-005 E+PT2 = -279.620048831114 +/- 9.744310843663853E-005 E+rPT2 = -279.619904116468 +/- 9.702226111153523E-005 ----- Energy components ================= State 1 --------- Vnn = 212.107726414916 Ven = -1076.49743997459 Vee = 305.442610634972 Vecp = 0.000000000000000E+000 T = 279.360561363635 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0392 -279.63517607 -0.0458 -279.63474995 -0.0531 -279.63505007 -0.0611 -279.63505649 -0.0703 -279.63468851 -0.0803 -279.63425876 -0.0915 -279.63382784 =========== =================== Wall time: 69:19:31