~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 pyrazine_opt as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 19/06/2021 02:58:44 =============== Quantum Package =============== Git Commit: Merge branch 'master' into dev Git Date : Sat Jun 19 00:36:08 2021 +0200 Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 EZFIO Dir : pyrazine_opt Task server running : tcp://10.131.14.170:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015259 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000293 s ] [ CPU TIME: 0.042151 s ] <<<<< .. * mo_num 104 MO map initialized: 14908530 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018833 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.160021 s ] [ CPU TIME: 0.340071 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.356295 s ] [ CPU TIME: 25.265961 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.448202 s ] [ CPU TIME: 36.938063 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.656063 s ] [ CPU TIME: 43.980759 s ] <<<<< .. AO map initialized : 18638565 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.726223 s ] [ CPU TIME: 52.856824 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.727006 s ] [ CPU TIME: 52.957296 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.838373 s ] [ CPU TIME: 67.075017 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.842074 s ] [ CPU TIME: 67.545655 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019344 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.878687 s ] [ CPU TIME: 72.138686 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.110659 s ] [ CPU TIME: 101.544214 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.111890 s ] [ CPU TIME: 101.701982 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019573 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.207040 s ] [ CPU TIME: 113.776813 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.022053 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.327046 s ] [ CPU TIME: 124.774937 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022243 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.329990 s ] [ CPU TIME: 125.152887 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.022331 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.468915 s ] [ CPU TIME: 142.726447 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.022343 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.808391 s ] [ CPU TIME: 185.829522 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022366 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.003310 s ] [ CPU TIME: 210.584518 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ N 7.000000 -1.410893 0.000000 0.000000 N 7.000000 1.410893 0.000000 0.000000 C 6.000000 -0.695926 1.128146 0.000000 C 6.000000 -0.695926 -1.128146 0.000000 C 6.000000 0.695926 1.128146 0.000000 C 6.000000 0.695926 -1.128146 0.000000 H 1.000000 -1.244806 2.057184 0.000000 H 1.000000 -1.244806 -2.057184 0.000000 H 1.000000 1.244806 2.057184 0.000000 H 1.000000 1.244806 -2.057184 0.000000 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0791 Angstrom Sorting the map AO integrals provided: Size of AO map : 113.836784362793 MB Number of AO integrals : 9730229 cpu time : 559.171018000000 s wall time : 4.60432481765747 s ( x 121.444737316445 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.150238 GB ] [ VIRT MEM : 8.992683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.262227 s ] [ CPU TIME: 603.181369 s ] <<<<< .. Read mo_coef Buffers : 39.22267 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 1.084373 GB ] [ VIRT MEM : 12.748535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.608213 s ] [ CPU TIME: 625.842390 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.084373 GB ] [ VIRT MEM : 12.748535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.608917 s ] [ CPU TIME: 625.938720 s ] <<<<< .. 13.63636 % in 3.31768798828125 s 277.981925964355 MB Molecular integrals provided: Size of MO map 284.365058898926 MB Number of MO integrals: 14908530 cpu time : 414.252935000000 s wall time : 4.38346695899963 s ( x 94.5034920702444 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.928684 GB ] [ VIRT MEM : 9.793770 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.696062 s ] [ CPU TIME: 1023.988877 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.928684 GB ] [ VIRT MEM : 9.793770 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.760841 s ] [ CPU TIME: 1032.216777 s ] <<<<< .. * mo_label MCSCF * Number of determinants 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.928684 GB ] [ VIRT MEM : 9.793770 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.825050 s ] [ CPU TIME: 1040.372164 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.928684 GB ] [ VIRT MEM : 9.793770 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.825900 s ] [ CPU TIME: 1040.480391 s ] <<<<< .. * Dimension of the psi arrays 163840 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.933571 GB ] [ VIRT MEM : 9.798664 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.832012 s ] [ CPU TIME: 1041.260457 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.934776 GB ] [ VIRT MEM : 9.798664 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.910147 s ] [ CPU TIME: 1042.448671 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.934776 GB ] [ VIRT MEM : 9.798664 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.911130 s ] [ CPU TIME: 1042.448975 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.894138 GB ] [ VIRT MEM : 11.691250 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.234047 s ] [ CPU TIME: 1080.694046 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.894138 GB ] [ VIRT MEM : 11.691250 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.234758 s ] [ CPU TIME: 1080.756141 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.894138 GB ] [ VIRT MEM : 11.691250 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.310476 s ] [ CPU TIME: 1084.478202 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.902851 GB ] [ VIRT MEM : 11.746735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.525390 s ] [ CPU TIME: 1111.545682 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.902851 GB ] [ VIRT MEM : 11.746735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.526430 s ] [ CPU TIME: 1111.682078 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.904568 GB ] [ VIRT MEM : 11.746735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.656765 s ] [ CPU TIME: 1128.363535 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.904568 GB ] [ VIRT MEM : 11.746735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.657902 s ] [ CPU TIME: 1128.508500 s ] <<<<< .. .. >>>>> [ RES MEM : 1.904568 GB ] [ VIRT MEM : 11.746735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.658205 s ] [ CPU TIME: 1128.546381 s ] <<<<< .. * Nuclear repulsion energy 209.0820441706551 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.904568 GB ] [ VIRT MEM : 11.746735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.660214 s ] [ CPU TIME: 1128.802603 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.913757 GB ] [ VIRT MEM : 11.758259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.887966 s ] [ CPU TIME: 1157.732585 s ] <<<<< .. .. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.758392 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.020346 s ] [ CPU TIME: 1244.600924 s ] <<<<< .. .. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.022282 s ] [ CPU TIME: 1244.765717 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.025139 s ] [ CPU TIME: 1245.127712 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.026246 s ] [ CPU TIME: 1245.273071 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.027019 s ] [ CPU TIME: 1245.374175 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.027822 s ] [ CPU TIME: 1245.475101 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.028666 s ] [ CPU TIME: 1245.583250 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.029598 s ] [ CPU TIME: 1245.702066 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.030416 s ] [ CPU TIME: 1245.806741 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.031306 s ] [ CPU TIME: 1245.917381 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: csf_based ] <<<<< .. .. >>>>> [ RES MEM : 1.954056 GB ] [ VIRT MEM : 11.798489 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.062136 s ] [ CPU TIME: 1249.752952 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.954056 GB ] [ VIRT MEM : 11.798489 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.063187 s ] [ CPU TIME: 1249.890515 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.954056 GB ] [ VIRT MEM : 11.798489 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.064443 s ] [ CPU TIME: 1250.050689 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.954220 GB ] [ VIRT MEM : 11.798489 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.070577 s ] [ CPU TIME: 1250.829885 s ] <<<<< .. * Energy of state 1 -262.7000792511063 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.954376 GB ] [ VIRT MEM : 11.798676 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.024507 s ] [ CPU TIME: 1376.147501 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.954376 GB ] [ VIRT MEM : 11.798676 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.025332 s ] [ CPU TIME: 1376.147913 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.954376 GB ] [ VIRT MEM : 11.798679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.028256 s ] [ CPU TIME: 1376.472555 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.954376 GB ] [ VIRT MEM : 11.798679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.029349 s ] [ CPU TIME: 1376.615117 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ RES MEM : 1.954567 GB ] [ VIRT MEM : 11.814617 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.030352 s ] [ CPU TIME: 1376.739283 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 1.954784 GB ] [ VIRT MEM : 11.822067 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.031425 s ] [ CPU TIME: 1376.879063 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7000792511063 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of active MOs 98 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 99 100 101 102 103 104 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.959255 GB ] [ VIRT MEM : 11.829178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.700403 s ] [ CPU TIME: 1403.837547 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 1.959358 GB ] [ VIRT MEM : 11.829178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.840882 s ] [ CPU TIME: 1403.976789 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 1.959358 GB ] [ VIRT MEM : 11.829178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.841496 s ] [ CPU TIME: 1403.977052 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 1.959358 GB ] [ VIRT MEM : 11.829178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.842355 s ] [ CPU TIME: 1403.977309 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 1.959358 GB ] [ VIRT MEM : 11.829178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.846179 s ] [ CPU TIME: 1403.977550 s ] <<<<< .. Overlap of perturbed states: 0.482026928947609 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio -0.4186632990252253E-02 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.70007925 # PT2 -1.04213577 0.00000000 # rPT2 -0.70318275 0.00000000 # # E+PT2 -263.74221503 0.00000000 # E+rPT2 -263.40326200 0.00000000 # ============ ============================= N_det = 1 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -262.700079251106 Variance = 2.77215785671911 +/- 0.000000000000000E+000 PT norm = 0.694281591969432 +/- 0.000000000000000E+000 PT2 = -1.04213577390730 +/- 0.000000000000000E+000 rPT2 = -0.703182751643605 +/- 0.000000000000000E+000 E+PT2 = -263.742215025014 +/- 0.000000000000000E+000 E+rPT2 = -263.403262002750 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.959618 GB ] [ VIRT MEM : 11.829178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.301660 s ] [ CPU TIME: 1404.442511 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 = 209.082044170655 Ven = -1031.95241285352 Vee = 297.549090967071 Vecp = 0.000000000000000E+000 T = 262.621198464687 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.964760 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.455343 s ] [ CPU TIME: 1484.595915 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.964764 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.508653 s ] [ CPU TIME: 1491.358839 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.964794 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.793765 s ] [ CPU TIME: 1524.683799 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.964798 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.742414 s ] [ CPU TIME: 1610.691054 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.965462 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.767657 s ] [ CPU TIME: 1613.861566 s ] <<<<< .. * Energy of state 1 -262.7558502928216 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.966808 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.294460 s ] [ CPU TIME: 1772.992953 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 : 1.966896 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.294959 s ] [ CPU TIME: 1773.058794 s ] <<<<< .. * Number of selectors 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7558502928216 * Estimated memory/thread (Gb) 0.7450580596923828E-06 Overlap of perturbed states: 0.392857809406751 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7426378541735962E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.75585029 # PT2 -0.91743309 0.00000000 # rPT2 -0.65866960 0.00000000 # # E+PT2 -263.67328338 0.00000000 # E+rPT2 -263.41451989 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -262.755850292822 Variance = 2.59629016056895 +/- 0.000000000000000E+000 PT norm = 0.626783702250426 +/- 0.000000000000000E+000 PT2 = -0.917433091194351 +/- 0.000000000000000E+000 rPT2 = -0.658669596421408 +/- 0.000000000000000E+000 E+PT2 = -263.673283384016 +/- 0.000000000000000E+000 E+rPT2 = -263.414519889243 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.08151747094 Vee = 297.499778924158 Vecp = 0.000000000000000E+000 T = 262.743844083307 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7032 -263.58110497 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.979691 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.480890 s ] [ CPU TIME: 1946.639915 s ] <<<<< .. * Energy of state 1 -262.8171339038686 * S^2 of state 1 0.000000000000000 * Saved determinants 10 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.979702 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.103578 s ] [ CPU TIME: 2122.127735 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 : 1.979702 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.104252 s ] [ CPU TIME: 2122.195130 s ] <<<<< .. * Number of selectors 10 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.8171339038686 * Estimated memory/thread (Gb) 0.1490116119384766E-05 Overlap of perturbed states: 0.327273286759912 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1582528032137977 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.81713390 # PT2 -0.80568197 0.00000000 # rPT2 -0.60702040 0.00000000 # # E+PT2 -263.62281587 0.00000000 # E+rPT2 -263.42415431 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -262.817133903869 Variance = 2.40603441500080 +/- 0.000000000000000E+000 PT norm = 0.572078042543071 +/- 0.000000000000000E+000 PT2 = -0.805681966208719 +/- 0.000000000000000E+000 rPT2 = -0.607020403594137 +/- 0.000000000000000E+000 E+PT2 = -263.622815870077 +/- 0.000000000000000E+000 E+rPT2 = -263.424154307463 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.12948693758 Vee = 297.401724043261 Vecp = 0.000000000000000E+000 T = 262.828584819796 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6587 -263.53738528 -0.7032 -263.55603017 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.981644 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.280070 s ] [ CPU TIME: 2305.159285 s ] <<<<< .. * Energy of state 1 -262.8865257418136 * S^2 of state 1 0.1719213936388110E-01 * Saved determinants 20 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.981796 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.030986 s ] [ CPU TIME: 2480.666852 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 : 1.981808 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.031797 s ] [ CPU TIME: 2480.742638 s ] <<<<< .. * Number of selectors 20 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.8865257418136 * Estimated memory/thread (Gb) 0.2980232238769531E-05 Overlap of perturbed states: 0.256303844629816 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2503475447959247 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.88652574 # PT2 -0.69037079 0.00000000 # rPT2 -0.54952533 0.00000000 # # E+PT2 -263.57689653 0.00000000 # E+rPT2 -263.43605107 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 1.719213936388110E-002 E = -262.886525741814 Variance = 2.21807716585144 +/- 0.000000000000000E+000 PT norm = 0.506264599423875 +/- 0.000000000000000E+000 PT2 = -0.690370787888217 +/- 0.000000000000000E+000 rPT2 = -0.549525332457804 +/- 0.000000000000000E+000 E+PT2 = -263.576896529702 +/- 0.000000000000000E+000 E+rPT2 = -263.436051074271 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.16380972179 Vee = 297.293753550013 Vecp = 0.000000000000000E+000 T = 262.901486259306 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6070 -263.54975777 -0.6587 -263.54438225 -0.7032 -263.55180621 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.982491 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.245697 s ] [ CPU TIME: 2670.043917 s ] <<<<< .. * Energy of state 1 -262.9373409104335 * S^2 of state 1 0.5748624407575352E-01 * Saved determinants 40 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.982555 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.176579 s ] [ CPU TIME: 2845.548067 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 28 * Number of unique alpha determinants 28 .. >>>>> [ RES MEM : 1.982555 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.178168 s ] [ CPU TIME: 2845.698823 s ] <<<<< .. * Number of selectors 40 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.9373409104335 * Estimated memory/thread (Gb) 0.5960464477539062E-05 Overlap of perturbed states: 0.208738574343670 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3152493297232891 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.93734091 # PT2 -0.61523142 0.00000000 # rPT2 -0.50898633 0.00000000 # # E+PT2 -263.55257233 0.00000000 # E+rPT2 -263.44632724 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 5.748624407575352E-002 E = -262.937340910433 Variance = 2.09637210042828 +/- 0.000000000000000E+000 PT norm = 0.456879168209353 +/- 0.000000000000000E+000 PT2 = -0.615231415986245 +/- 0.000000000000000E+000 rPT2 = -0.508986334220622 +/- 0.000000000000000E+000 E+PT2 = -263.552572326420 +/- 0.000000000000000E+000 E+rPT2 = -263.446327244654 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.17495141406 Vee = 297.214710344072 Vecp = 0.000000000000000E+000 T = 262.940855988902 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5495 -263.57534943 -0.6070 -263.56036270 -0.6587 -263.55294313 -0.7032 -263.55559559 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.983688 GB ] [ VIRT MEM : 11.876186 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80.977040 s ] [ CPU TIME: 3022.573486 s ] <<<<< .. * Energy of state 1 -262.9850204006232 * S^2 of state 1 0.4353717799795151E-01 * Saved determinants 80 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.983818 GB ] [ VIRT MEM : 11.876316 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.780527 s ] [ CPU TIME: 3157.790778 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 48 * Number of unique alpha determinants 47 .. >>>>> [ RES MEM : 1.983818 GB ] [ VIRT MEM : 11.876316 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.781432 s ] [ CPU TIME: 3157.886954 s ] <<<<< .. * Number of selectors 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.9850204006232 * Estimated memory/thread (Gb) 0.1192092895507812E-04 Overlap of perturbed states: 0.180973464130346 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3746077486501069 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.98502040 # PT2 -0.55600609 0.00000000 # rPT2 -0.47080320 0.00000000 # # E+PT2 -263.54102649 0.00000000 # E+rPT2 -263.45582360 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 4.353717799795151E-002 E = -262.985020400623 Variance = 1.96552937392907 +/- 0.000000000000000E+000 PT norm = 0.425409760266905 +/- 0.000000000000000E+000 PT2 = -0.556006090336231 +/- 0.000000000000000E+000 rPT2 = -0.470803203648328 +/- 0.000000000000000E+000 E+PT2 = -263.541026490959 +/- 0.000000000000000E+000 E+rPT2 = -263.455823604272 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.16551428294 Vee = 297.147235937128 Vecp = 0.000000000000000E+000 T = 262.951213774529 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5090 -263.57291501 -0.5495 -263.57411810 -0.6070 -263.56513432 -0.6587 -263.55837907 -0.7032 -263.55899367 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.992458 GB ] [ VIRT MEM : 11.881077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.275832 s ] [ CPU TIME: 3364.915779 s ] <<<<< .. * Energy of state 1 -263.0362066436360 * S^2 of state 1 0.2906132518816175E-01 * Saved determinants 160 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.992535 GB ] [ VIRT MEM : 11.881077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 99.495345 s ] [ CPU TIME: 3505.962830 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 82 * Number of unique alpha determinants 82 .. >>>>> [ RES MEM : 1.992535 GB ] [ VIRT MEM : 11.881077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 99.496383 s ] [ CPU TIME: 3506.050500 s ] <<<<< .. * Number of selectors 160 * pt2_n_tasks_max 1 * PT2 Energy denominator -263.0362066436360 * Estimated memory/thread (Gb) 0.2384185791015625E-04 Overlap of perturbed states: 0.151519310581429 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4373955868176410 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.03620664 # PT2 -0.49351385 0.00000000 # rPT2 -0.42857627 0.00000000 # # E+PT2 -263.52972050 0.00000000 # E+rPT2 -263.46478292 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 2.906132518816175E-002 E = -263.036206643636 Variance = 1.82590472412402 +/- 0.000000000000000E+000 PT norm = 0.389254814461465 +/- 0.000000000000000E+000 PT2 = -0.493513854207730 +/- 0.000000000000000E+000 rPT2 = -0.428576272818684 +/- 0.000000000000000E+000 E+PT2 = -263.529720497844 +/- 0.000000000000000E+000 E+rPT2 = -263.464782916455 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.14758310813 Vee = 297.065492155496 Vecp = 0.000000000000000E+000 T = 262.963840138345 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4708 -263.55571419 -0.5090 -263.56325042 -0.5495 -263.56747264 -0.6070 -263.56412304 -0.6587 -263.55962227 -0.7032 -263.55980823 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.003651 GB ] [ VIRT MEM : 11.885178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103.648401 s ] [ CPU TIME: 3776.842548 s ] <<<<< .. * Energy of state 1 -263.0851363986083 * S^2 of state 1 0.3461019384716969E-01 * Saved determinants 320 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.003689 GB ] [ VIRT MEM : 11.885178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 110.151539 s ] [ CPU TIME: 3930.748563 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 133 * Number of unique alpha determinants 134 .. >>>>> [ RES MEM : 2.003689 GB ] [ VIRT MEM : 11.885178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 110.152442 s ] [ CPU TIME: 3930.844068 s ] <<<<< .. * Number of selectors 320 * pt2_n_tasks_max 1 * PT2 Energy denominator -263.0851363986083 * Estimated memory/thread (Gb) 0.4768371582031250E-04 Overlap of perturbed states: 0.126892356410258 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4966854774174472 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.08513640 # PT2 -0.43636147 0.00000000 # rPT2 -0.38722552 0.00000000 # # E+PT2 -263.52149787 0.00000000 # E+rPT2 -263.47236191 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 3.461019384716969E-002 E = -263.085136398608 Variance = 1.68753367730016 +/- 0.000000000000000E+000 PT norm = 0.356219534009939 +/- 0.000000000000000E+000 PT2 = -0.436361473786749 +/- 0.000000000000000E+000 rPT2 = -0.387225515644447 +/- 0.000000000000000E+000 E+PT2 = -263.521497872395 +/- 0.000000000000000E+000 E+rPT2 = -263.472361914253 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.15581696282 Vee = 296.999481874520 Vecp = 0.000000000000000E+000 T = 262.989154519040 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4286 -263.54333477 -0.4708 -263.54920870 -0.5090 -263.55561600 -0.5495 -263.56044782 -0.6070 -263.56030562 -0.6587 -263.55797371 -0.7032 -263.55843335 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.016560 GB ] [ VIRT MEM : 11.894516 GB ] <<<<< .. .. >>>>> [ WALL TIME: 117.408884 s ] [ CPU TIME: 4313.181519 s ] <<<<< .. * Energy of state 1 -263.1383858637548 * S^2 of state 1 0.2818659411047873E-01 * Saved determinants 640 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.016560 GB ] [ VIRT MEM : 11.894516 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.480430 s ] [ CPU TIME: 4488.580517 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 225 * Number of unique alpha determinants 225 .. >>>>> [ RES MEM : 2.016560 GB ] [ VIRT MEM : 11.894516 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.481710 s ] [ CPU TIME: 4488.718142 s ] <<<<< .. * Number of selectors 640 * pt2_n_tasks_max 1 * PT2 Energy denominator -263.1383858637548 * Estimated memory/thread (Gb) 0.9536743164062500E-04 Overlap of perturbed states: 0.103652243936782 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5578695515531359 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.13838586 # PT2 -0.38081445 0.00000000 # rPT2 -0.34504932 0.00000000 # # E+PT2 -263.51920032 0.00000000 # E+rPT2 -263.48343518 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 2.818659411047873E-002 E = -263.138385863755 Variance = 1.55153508453722 +/- 0.000000000000000E+000 PT norm = 0.321950685566567 +/- 0.000000000000000E+000 PT2 = -0.380814453385592 +/- 0.000000000000000E+000 rPT2 = -0.345049317371211 +/- 0.000000000000000E+000 E+PT2 = -263.519200317140 +/- 0.000000000000000E+000 E+rPT2 = -263.483435181126 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.15410986715 Vee = 296.923260511602 Vecp = 0.000000000000000E+000 T = 263.010419321142 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3872 -263.57402711 -0.4286 -263.55998642 -0.4708 -263.55722045 -0.5090 -263.55895292 -0.5495 -263.56134456 -0.6070 -263.56101860 -0.6587 -263.55913361 =========== =================== * Number of unique alpha determinants 420 * Number of unique beta determinants 420 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 2.030674 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.257511 s ] [ CPU TIME: 4993.009431 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 2.030674 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.293417 s ] [ CPU TIME: 4997.573411 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 2.030674 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.342494 s ] [ CPU TIME: 5003.807920 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 2.030674 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.397534 s ] [ CPU TIME: 5010.797887 s ] <<<<< .. .. >>>>> [ RES MEM : 2.030674 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.397878 s ] [ CPU TIME: 5010.842573 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) 0.4141021519899368E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.1383858638 0.028187 0.163E-01 1 -263.1919751739 0.023025 0.185E-03 2 -263.1924650646 0.021986 0.393E-05 3 -263.1924766054 0.021830 0.804E-07 4 -263.1924768564 0.021814 0.163E-08 5 -263.1924768626 0.021815 0.511E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.032001 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.413032 s ] [ CPU TIME: 5012.775496 s ] <<<<< .. .. >>>>> [ RES MEM : 2.032001 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.413321 s ] [ CPU TIME: 5012.812919 s ] <<<<< .. * Energy of state 1 -263.1924768626131 * S^2 of state 1 0.2181544144726207E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.032017 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.817432 s ] [ CPU TIME: 5188.344155 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 54 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.032017 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.824920 s ] [ CPU TIME: 5188.459591 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * PT2 Energy denominator -263.1924768626131 .. >>>>> [ RES MEM : 2.032040 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.828600 s ] [ CPU TIME: 5188.935746 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 54 .. >>>>> [ RES MEM : 2.032040 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.835082 s ] [ CPU TIME: 5189.762618 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) 0.3493653088808060E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.520222 0.173E-03 1.400198 0.271E-02 0.085146 0.439E-04 1.6781 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 8.508025255148650E-002 ------- .. >>>>> [ RES MEM : 2.057323 GB ] [ VIRT MEM : 11.939236 GB ] <<<<< .. .. >>>>> [ WALL TIME: 143.088707 s ] [ CPU TIME: 5456.184047 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 54 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.057323 GB ] [ VIRT MEM : 11.939236 GB ] <<<<< .. .. >>>>> [ WALL TIME: 143.094887 s ] [ CPU TIME: 5456.554878 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6185778413311995 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.19247686 # PT2 -0.32748837 0.00025969 # rPT2 -0.30181027 0.00023933 # # E+PT2 -263.51996523 0.00025969 # E+rPT2 -263.49428713 0.00023933 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 2.181544144726207E-002 E = -263.192476862613 Variance = 1.39957341964998 +/- 2.282992776125330E-003 PT norm = 0.291685194261701 +/- 6.360917708017570E-005 PT2 = -0.327488366579716 +/- 2.596874072699214E-004 rPT2 = -0.301810272382758 +/- 2.393255306778329E-004 E+PT2 = -263.519965229193 +/- 2.596874072699214E-004 E+rPT2 = -263.494287134996 +/- 2.393255306778329E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.15632663039 Vee = 296.840072729983 Vecp = 0.000000000000000E+000 T = 263.041732867139 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3450 -263.57003421 -0.3872 -263.57183284 -0.4286 -263.56496454 -0.4708 -263.56185814 -0.5090 -263.56194139 -0.5495 -263.56299388 -0.6070 -263.56241192 =========== =================== * Number of unique alpha determinants 745 * Number of unique beta determinants 745 .. >>>>> [ RES MEM : 2.057716 GB ] [ VIRT MEM : 11.939236 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.285791 s ] [ CPU TIME: 5593.006935 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) 0.7639832794666290E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.1924768626 0.021815 0.163E-01 1 -263.2461414027 0.016619 0.271E-03 2 -263.2467725249 0.016379 0.781E-05 3 -263.2467923158 0.016302 0.245E-06 4 -263.2467930451 0.016290 0.670E-08 5 -263.2467930696 0.016292 0.184E-09 6 -263.2467930702 0.016292 0.465E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.049431 GB ] [ VIRT MEM : 11.935577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.304669 s ] [ CPU TIME: 5595.422864 s ] <<<<< .. .. >>>>> [ RES MEM : 2.049431 GB ] [ VIRT MEM : 11.935577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.304921 s ] [ CPU TIME: 5595.459434 s ] <<<<< .. * Energy of state 1 -263.2467930702241 * S^2 of state 1 0.1629232669616621E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.049706 GB ] [ VIRT MEM : 11.935577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 155.354043 s ] [ CPU TIME: 5771.179417 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 68 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.049706 GB ] [ VIRT MEM : 11.935577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 155.360905 s ] [ CPU TIME: 5771.339361 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * PT2 Energy denominator -263.2467930702241 .. >>>>> [ RES MEM : 2.049763 GB ] [ VIRT MEM : 11.935577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 155.363889 s ] [ CPU TIME: 5771.722859 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 68 .. >>>>> [ RES MEM : 2.049763 GB ] [ VIRT MEM : 11.935577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 155.369025 s ] [ CPU TIME: 5772.377489 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) 0.5949058085680008E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.524547 0.561E-03 1.258161 0.510E-02 0.068058 0.518E-04 2.7025 14 -263.524333 0.177E-03 1.255826 0.134E-02 0.068045 0.284E-04 3.7283 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 6.804011181043694E-002 ------- .. >>>>> [ RES MEM : 2.095135 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159.839928 s ] [ CPU TIME: 6312.364189 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 68 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.095135 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159.845554 s ] [ CPU TIME: 6312.426281 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6766336798803834 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.24679307 # PT2 -0.27755795 0.00013744 # rPT2 -0.25987596 0.00012868 # # E+PT2 -263.52435102 0.00013744 # E+rPT2 -263.50666903 0.00012868 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 1.629232669616621E-002 E = -263.246793070224 Variance = 1.25626914038654 +/- 1.101620945705932E-003 PT norm = 0.260844995755021 +/- 3.948232473788574E-005 PT2 = -0.277557945525602 +/- 1.374373164145750E-004 rPT2 = -0.259875956395601 +/- 1.286817928416609E-004 E+PT2 = -263.524351015750 +/- 1.374373164145750E-004 E+rPT2 = -263.506669026620 +/- 1.286817928416609E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.15726839883 Vee = 296.760342716161 Vecp = 0.000000000000000E+000 T = 263.068088441795 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3018 -263.58340227 -0.3450 -263.57721030 -0.3872 -263.57571561 -0.4286 -263.57045737 -0.4708 -263.56714896 -0.5090 -263.56620847 -0.5495 -263.56624794 =========== =================== * Number of unique alpha determinants 1230 * Number of unique beta determinants 1231 .. >>>>> [ RES MEM : 2.099941 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165.057330 s ] [ CPU TIME: 6465.629114 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) 0.1377663016319275E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.2467930702 0.016292 0.146E-01 1 -263.2979449520 0.015509 0.205E-03 2 -263.2985131384 0.015630 0.620E-05 3 -263.2985308388 0.015701 0.293E-06 4 -263.2985316254 0.015717 0.123E-07 5 -263.2985316582 0.015724 0.451E-09 6 -263.2985316594 0.015724 0.141E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.105202 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165.092808 s ] [ CPU TIME: 6470.170483 s ] <<<<< .. .. >>>>> [ RES MEM : 2.105202 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165.093070 s ] [ CPU TIME: 6470.207468 s ] <<<<< .. * Energy of state 1 -263.2985316593752 * S^2 of state 1 0.1572417102572362E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.105488 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174.546692 s ] [ CPU TIME: 6646.094401 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 79 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.105629 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174.553130 s ] [ CPU TIME: 6646.370925 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * PT2 Energy denominator -263.2985316593752 .. >>>>> [ RES MEM : 2.105751 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174.556312 s ] [ CPU TIME: 6646.783007 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 79 .. >>>>> [ RES MEM : 2.105751 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174.560361 s ] [ CPU TIME: 6647.297876 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) 0.1085981741547584 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.531194 0.758E-03 1.122348 0.833E-02 0.053535 0.665E-04 4.7589 21 -263.531838 0.147E-03 1.126370 0.152E-02 0.053621 0.285E-04 5.8348 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.362685044896911E-002 ------- .. >>>>> [ RES MEM : 2.203499 GB ] [ VIRT MEM : 12.057903 GB ] <<<<< .. .. >>>>> [ WALL TIME: 181.006038 s ] [ CPU TIME: 7455.200492 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 79 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.203499 GB ] [ VIRT MEM : 12.057903 GB ] <<<<< .. .. >>>>> [ WALL TIME: 181.011149 s ] [ CPU TIME: 7455.477794 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7289419449405279 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.29853166 # PT2 -0.23332060 0.00015315 # rPT2 -0.22144519 0.00014536 # # E+PT2 -263.53185226 0.00015315 # E+rPT2 -263.51997685 0.00014536 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 1.572417102572362E-002 E = -263.298531659375 Variance = 1.12629545288494 +/- 1.598872048216935E-003 PT norm = 0.231574718933154 +/- 5.133870247359003E-005 PT2 = -0.233320596659563 +/- 1.531531403158788E-004 rPT2 = -0.221445188645431 +/- 1.453580461152993E-004 E+PT2 = -263.531852256035 +/- 1.531531403158788E-004 E+rPT2 = -263.519976848021 +/- 1.453580461152993E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.15148743317 Vee = 296.680810822302 Vecp = 0.000000000000000E+000 T = 263.090100780841 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2599 -263.59665898 -0.3018 -263.59032711 -0.3450 -263.58430952 -0.3872 -263.58138928 -0.4286 -263.57660697 -0.4708 -263.57311258 -0.5090 -263.57148017 =========== =================== * Number of unique alpha determinants 2233 * Number of unique beta determinants 2233 .. >>>>> [ RES MEM : 2.204338 GB ] [ VIRT MEM : 12.057903 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.449278 s ] [ CPU TIME: 7610.433136 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) 0.2620769292116165E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.2985316594 0.015724 0.130E-01 1 -263.3452951007 0.011682 0.196E-03 2 -263.3458985739 0.011474 0.816E-05 3 -263.3459224430 0.011429 0.508E-06 4 -263.3459238862 0.011405 0.330E-07 5 -263.3459239792 0.011402 0.176E-08 6 -263.3459239846 0.011402 0.108E-09 7 -263.3459239849 0.011402 0.441E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.212078 GB ] [ VIRT MEM : 12.070145 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.522864 s ] [ CPU TIME: 7619.851525 s ] <<<<< .. .. >>>>> [ RES MEM : 2.209415 GB ] [ VIRT MEM : 12.065250 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.523596 s ] [ CPU TIME: 7619.948641 s ] <<<<< .. * Energy of state 1 -263.3459239848930 * S^2 of state 1 0.1140162672973835E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.208168 GB ] [ VIRT MEM : 12.062798 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195.493939 s ] [ CPU TIME: 7796.715178 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 89 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.208168 GB ] [ VIRT MEM : 12.062798 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195.501717 s ] [ CPU TIME: 7797.255396 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * PT2 Energy denominator -263.3459239848930 .. >>>>> [ RES MEM : 2.204121 GB ] [ VIRT MEM : 12.061226 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195.507898 s ] [ CPU TIME: 7798.048386 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 89 .. >>>>> [ RES MEM : 2.204121 GB ] [ VIRT MEM : 12.061226 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195.510899 s ] [ CPU TIME: 7798.432007 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * Number of tasks 10559 * Number of fragmented tasks 319 * Number of threads for PT2 128 * Memory (Gb) 0.2068793207406998 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.540028 0.955E-03 1.003879 0.543E-02 0.041394 0.167E-03 4.8617 13 -263.540234 0.264E-03 1.006586 0.147E-02 0.041385 0.542E-04 5.8680 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.138421536295921E-002 ------- .. >>>>> [ RES MEM : 2.456070 GB ] [ VIRT MEM : 12.308342 GB ] <<<<< .. .. >>>>> [ WALL TIME: 202.068610 s ] [ CPU TIME: 8607.915322 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 89 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.456070 GB ] [ VIRT MEM : 12.308342 GB ] <<<<< .. .. >>>>> [ WALL TIME: 202.071469 s ] [ CPU TIME: 8607.960518 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7751190216898232 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.34592398 # PT2 -0.19424397 0.00023260 # rPT2 -0.18652479 0.00022335 # # E+PT2 -263.54016796 0.00023260 # E+rPT2 -263.53244878 0.00022335 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 1.140162672973835E-002 E = -263.345923984893 Variance = 1.00578340521960 +/- 1.460311517015848E-003 PT norm = 0.203431107166429 +/- 1.205160141726082E-004 PT2 = -0.194243972845339 +/- 2.325955549350177E-004 rPT2 = -0.186524790735029 +/- 2.233522954387684E-004 E+PT2 = -263.540167957738 +/- 2.325955549350177E-004 E+rPT2 = -263.532448775628 +/- 2.233522954387684E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.13331611058 Vee = 296.603785514760 Vecp = 0.000000000000000E+000 T = 263.101562440270 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2214 -263.59906668 -0.2599 -263.59791858 -0.3018 -263.59381979 -0.3450 -263.58897392 -0.3872 -263.58591108 -0.4286 -263.58166785 -0.4708 -263.57828248 =========== =================== * Number of unique alpha determinants 4182 * Number of unique beta determinants 4182 .. >>>>> [ RES MEM : 2.457836 GB ] [ VIRT MEM : 12.308342 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.576385 s ] [ CPU TIME: 8766.101141 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) 0.5078112706542015E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.3459239849 0.011402 0.101E-01 1 -263.3841632127 0.008590 0.172E-03 2 -263.3846952190 0.008557 0.739E-05 3 -263.3847167547 0.008580 0.375E-06 4 -263.3847179146 0.008575 0.207E-07 5 -263.3847179784 0.008576 0.128E-08 6 -263.3847179824 0.008576 0.746E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.471489 GB ] [ VIRT MEM : 12.333752 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.697347 s ] [ CPU TIME: 8781.583927 s ] <<<<< .. .. >>>>> [ RES MEM : 2.469051 GB ] [ VIRT MEM : 12.328857 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.698025 s ] [ CPU TIME: 8781.675086 s ] <<<<< .. * Energy of state 1 -263.3847179823500 * S^2 of state 1 0.8576033596337282E-02 * Saved determinants 20480 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.470295 GB ] [ VIRT MEM : 12.332767 GB ] <<<<< .. .. >>>>> [ WALL TIME: 212.321534 s ] [ CPU TIME: 8939.407105 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 98 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.469433 GB ] [ VIRT MEM : 12.328857 GB ] <<<<< .. .. >>>>> [ WALL TIME: 212.330552 s ] [ CPU TIME: 8940.287901 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * PT2 Energy denominator -263.3847179823500 .. >>>>> [ RES MEM : 2.471149 GB ] [ VIRT MEM : 12.332516 GB ] <<<<< .. .. >>>>> [ WALL TIME: 212.336861 s ] [ CPU TIME: 8941.095848 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 98 .. >>>>> [ RES MEM : 2.467590 GB ] [ VIRT MEM : 12.328857 GB ] <<<<< .. .. >>>>> [ WALL TIME: 212.339452 s ] [ CPU TIME: 8941.428143 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * Number of tasks 21174 * Number of fragmented tasks 347 * Number of threads for PT2 128 * Memory (Gb) 0.4033749684691429 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.548336 0.132E-02 0.905502 0.107E-01 0.032292 0.161E-03 6.3274 11 -263.547043 0.539E-03 0.898623 0.435E-02 0.032039 0.826E-04 7.3841 14 -263.547048 0.355E-03 0.898647 0.265E-02 0.032043 0.648E-04 8.4426 19 -263.547291 0.278E-03 0.899881 0.193E-02 0.032090 0.505E-04 9.8556 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.210072004707844E-002 ------- .. >>>>> [ RES MEM : 2.778660 GB ] [ VIRT MEM : 12.625893 GB ] <<<<< .. .. >>>>> [ WALL TIME: 223.414196 s ] [ CPU TIME: 10277.888714 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 98 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.778660 GB ] [ VIRT MEM : 12.625893 GB ] <<<<< .. .. >>>>> [ WALL TIME: 223.416133 s ] [ CPU TIME: 10277.896269 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8121746364773024 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.38471798 # PT2 -0.16271391 0.00024238 # rPT2 -0.15765313 0.00023484 # # E+PT2 -263.54743189 0.00024238 # E+rPT2 -263.54237111 0.00023484 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 8.576033596337282E-003 E = -263.384717982350 Variance = 0.901329065336160 +/- 1.856855144947355E-003 PT norm = 0.179166738115864 +/- 1.229562508309908E-004 PT2 = -0.162713907091438 +/- 2.423784403752102E-004 rPT2 = -0.157653128159833 +/- 2.348399101631809E-004 E+PT2 = -263.547431889441 +/- 2.423784403752102E-004 E+rPT2 = -263.542371110510 +/- 2.348399101631809E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.22649311257 Vee = 296.602169938640 Vecp = 0.000000000000000E+000 T = 263.157561020927 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1865 -263.59655182 -0.2214 -263.59782611 -0.2599 -263.59761793 -0.3018 -263.59502964 -0.3450 -263.59136288 -0.3872 -263.58866859 -0.4286 -263.58504825 =========== =================== * Number of unique alpha determinants 7861 * Number of unique beta determinants 7862 .. >>>>> [ RES MEM : 2.783737 GB ] [ VIRT MEM : 12.625893 GB ] <<<<< .. .. >>>>> [ WALL TIME: 224.220277 s ] [ CPU TIME: 10350.540055 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) 0.9878372773528099E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.3847179824 0.008576 0.717E-02 1 -263.4140349001 0.006776 0.206E-03 2 -263.4145087787 0.006718 0.131E-04 3 -263.4145457116 0.006773 0.830E-06 4 -263.4145483058 0.006782 0.662E-07 5 -263.4145485024 0.006789 0.513E-08 6 -263.4145485181 0.006792 0.388E-09 7 -263.4145485192 0.006792 0.253E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.814312 GB ] [ VIRT MEM : 12.676197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 224.554773 s ] [ CPU TIME: 10393.356565 s ] <<<<< .. .. >>>>> [ RES MEM : 2.797836 GB ] [ VIRT MEM : 12.645916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 224.557406 s ] [ CPU TIME: 10393.697478 s ] <<<<< .. * Energy of state 1 -263.4145485192171 * S^2 of state 1 0.6792181077947027E-02 * Saved determinants 40960 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.798206 GB ] [ VIRT MEM : 12.645916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 229.986320 s ] [ CPU TIME: 10571.952695 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.798206 GB ] [ VIRT MEM : 12.645916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 230.000861 s ] [ CPU TIME: 10573.535111 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * PT2 Energy denominator -263.4145485192171 .. >>>>> [ RES MEM : 2.798931 GB ] [ VIRT MEM : 12.645916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 230.011488 s ] [ CPU TIME: 10574.894901 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.798931 GB ] [ VIRT MEM : 12.645916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 230.013360 s ] [ CPU TIME: 10575.135925 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * Number of tasks 47347 * Number of fragmented tasks 5292 * Number of threads for PT2 128 * Memory (Gb) 0.7963657870888710 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.554005 0.113E-02 0.814989 0.119E-01 0.025842 0.715E-04 6.6141 7 -263.554301 0.804E-03 0.819396 0.754E-02 0.025831 0.104E-03 8.0568 9 -263.553521 0.837E-03 0.812283 0.783E-02 0.025755 0.958E-04 9.4053 12 -263.553765 0.630E-03 0.813240 0.563E-02 0.025808 0.804E-04 10.5612 15 -263.553666 0.519E-03 0.813014 0.482E-02 0.025780 0.602E-04 11.9478 19 -263.553283 0.432E-03 0.811229 0.385E-02 0.025705 0.581E-04 13.3353 22 -263.553062 0.390E-03 0.809730 0.339E-02 0.025673 0.534E-04 14.3751 25 -263.553022 0.358E-03 0.809436 0.312E-02 0.025668 0.495E-04 15.3898 28 -263.552991 0.315E-03 0.808630 0.269E-02 0.025677 0.441E-04 16.6629 30 -263.553052 0.292E-03 0.809415 0.249E-02 0.025677 0.411E-04 17.7618 33 -263.553040 0.272E-03 0.809230 0.223E-02 0.025676 0.381E-04 18.8064 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.566638263426609E-002 ------- .. >>>>> [ RES MEM : 3.457676 GB ] [ VIRT MEM : 13.298019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 249.647044 s ] [ CPU TIME: 13059.016526 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.457676 GB ] [ VIRT MEM : 13.298019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 249.649852 s ] [ CPU TIME: 13059.089740 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8405821059241227 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.41454852 # PT2 -0.13840790 0.00027703 # rPT2 -0.13494437 0.00027010 # # E+PT2 -263.55295642 0.00027703 # E+rPT2 -263.54949289 0.00027010 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 6.792181077947027E-003 E = -263.414548519217 Variance = 0.808522506322992 +/- 2.276098299833237E-003 PT norm = 0.160207311425746 +/- 1.194875416279808E-004 PT2 = -0.138407902461970 +/- 2.770307515129668E-004 rPT2 = -0.134944368661563 +/- 2.700983050662693E-004 E+PT2 = -263.552956421679 +/- 2.770307515129668E-004 E+rPT2 = -263.549492887879 +/- 2.700983050662693E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.22100829110 Vee = 296.538742878298 Vecp = 0.000000000000000E+000 T = 263.185672722930 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1577 -263.59181329 -0.1865 -263.59430471 -0.2214 -263.59602818 -0.2599 -263.59646846 -0.3018 -263.59491304 -0.3450 -263.59220361 -0.3872 -263.58999214 =========== =================== * Number of unique alpha determinants 14426 * Number of unique beta determinants 14426 .. >>>>> [ RES MEM : 3.463768 GB ] [ VIRT MEM : 13.298019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 253.054628 s ] [ CPU TIME: 13228.453927 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) 0.1906107775866985 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4145485192 0.006792 0.518E-02 1 -263.4377496410 0.005654 0.109E-03 2 -263.4380809317 0.005558 0.699E-05 3 -263.4381020832 0.005561 0.497E-06 4 -263.4381036977 0.005552 0.392E-07 5 -263.4381038239 0.005551 0.346E-08 6 -263.4381038349 0.005551 0.351E-09 7 -263.4381038359 0.005551 0.330E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.543022 GB ] [ VIRT MEM : 13.397152 GB ] <<<<< .. .. >>>>> [ WALL TIME: 253.985874 s ] [ CPU TIME: 13347.355998 s ] <<<<< .. .. >>>>> [ RES MEM : 3.510071 GB ] [ VIRT MEM : 13.337574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 253.990594 s ] [ CPU TIME: 13347.962036 s ] <<<<< .. * Energy of state 1 -263.4381038359100 * S^2 of state 1 0.5551043494883090E-02 * Saved determinants 81920 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.468781 GB ] [ VIRT MEM : 13.298019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 261.804108 s ] [ CPU TIME: 13527.377213 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.468781 GB ] [ VIRT MEM : 13.298019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 261.835282 s ] [ CPU TIME: 13531.065683 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * PT2 Energy denominator -263.4381038359100 .. >>>>> [ RES MEM : 3.480270 GB ] [ VIRT MEM : 13.307808 GB ] <<<<< .. .. >>>>> [ WALL TIME: 261.858883 s ] [ CPU TIME: 13534.086564 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.480270 GB ] [ VIRT MEM : 13.307808 GB ] <<<<< .. .. >>>>> [ WALL TIME: 261.860915 s ] [ CPU TIME: 13534.347333 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * Number of tasks 96656 * Number of fragmented tasks 6255 * Number of threads for PT2 128 * Memory (Gb) 1.582347305119038 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.559321 0.779E-03 0.737222 0.531E-02 0.021415 0.249E-03 9.3356 4 -263.559981 0.909E-03 0.741829 0.603E-02 0.021503 0.197E-03 10.8159 5 -263.559638 0.766E-03 0.737185 0.647E-02 0.021498 0.149E-03 12.2579 6 -263.559939 0.699E-03 0.740672 0.610E-02 0.021517 0.120E-03 13.6070 7 -263.559495 0.768E-03 0.737152 0.652E-02 0.021458 0.116E-03 14.7907 8 -263.559729 0.719E-03 0.738162 0.583E-02 0.021508 0.114E-03 16.1564 10 -263.560028 0.794E-03 0.741064 0.626E-02 0.021536 0.115E-03 17.5768 12 -263.560107 0.703E-03 0.742552 0.569E-02 0.021528 0.992E-04 18.9992 14 -263.559744 0.657E-03 0.739512 0.541E-02 0.021488 0.889E-04 20.4257 17 -263.559111 0.557E-03 0.735197 0.440E-02 0.021393 0.823E-04 21.7765 19 -263.559162 0.499E-03 0.736556 0.408E-02 0.021381 0.732E-04 23.5817 21 -263.559254 0.486E-03 0.737525 0.402E-02 0.021389 0.697E-04 24.8859 24 -263.559034 0.446E-03 0.736520 0.361E-02 0.021346 0.657E-04 26.4604 27 -263.558943 0.440E-03 0.735995 0.349E-02 0.021331 0.651E-04 28.1792 28 -263.559081 0.447E-03 0.736952 0.350E-02 0.021352 0.664E-04 29.2153 30 -263.559022 0.414E-03 0.735878 0.314E-02 0.021357 0.623E-04 30.8238 32 -263.558993 0.409E-03 0.735341 0.318E-02 0.021360 0.594E-04 32.0218 34 -263.559136 0.406E-03 0.736586 0.317E-02 0.021376 0.585E-04 33.3109 37 -263.559141 0.376E-03 0.736459 0.293E-02 0.021382 0.544E-04 34.5048 40 -263.559112 0.348E-03 0.735962 0.275E-02 0.021384 0.503E-04 35.6425 42 -263.559100 0.333E-03 0.735730 0.263E-02 0.021384 0.479E-04 37.1017 45 -263.559073 0.325E-03 0.735500 0.252E-02 0.021380 0.473E-04 38.4879 48 -263.558994 0.317E-03 0.735197 0.244E-02 0.021363 0.461E-04 39.5652 51 -263.559209 0.307E-03 0.737101 0.233E-02 0.021387 0.453E-04 40.8469 54 -263.559113 0.295E-03 0.736181 0.225E-02 0.021378 0.431E-04 41.8612 58 -263.559090 0.288E-03 0.736386 0.221E-02 0.021368 0.419E-04 43.0449 62 -263.559109 0.262E-03 0.736348 0.204E-02 0.021374 0.377E-04 44.2028 68 -263.559098 0.253E-03 0.736097 0.193E-02 0.021375 0.365E-04 45.5372 71 -263.559133 0.241E-03 0.736565 0.184E-02 0.021375 0.349E-04 46.8089 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.138209455902281E-002 ------- .. >>>>> [ RES MEM : 4.683399 GB ] [ VIRT MEM : 14.570137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 309.988681 s ] [ CPU TIME: 19632.199348 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.683399 GB ] [ VIRT MEM : 14.570137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 309.991694 s ] [ CPU TIME: 19632.208285 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8611357230211583 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.43810384 # PT2 -0.12107358 0.00023745 # rPT2 -0.11853897 0.00023248 # # E+PT2 -263.55917742 0.00023745 # E+rPT2 -263.55664281 0.00023248 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 5.551043494883090E-003 E = -263.438103835910 Variance = 0.736871090559602 +/- 1.823186079797995E-003 PT norm = 0.146226176039117 +/- 1.165658004383442E-004 PT2 = -0.121073582807898 +/- 2.374487222710001E-004 rPT2 = -0.118538971314326 +/- 2.324778587131171E-004 E+PT2 = -263.559177418718 +/- 2.374487222710001E-004 E+rPT2 = -263.556642807224 +/- 2.324778587131171E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.18514020754 Vee = 296.469242553241 Vecp = 0.000000000000000E+000 T = 263.195749647737 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1349 -263.60830532 -0.1577 -263.59907205 -0.1865 -263.59748975 -0.2214 -263.59757717 -0.2599 -263.59746691 -0.3018 -263.59603333 -0.3450 -263.59367635 =========== =================== * Number of unique alpha determinants 25184 * Number of unique beta determinants 25184 .. >>>>> [ RES MEM : 4.699146 GB ] [ VIRT MEM : 14.570137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 332.040044 s ] [ CPU TIME: 19854.112716 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) 0.3618249036371708 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4381038359 0.005551 0.401E-02 1 -263.4573471806 0.005277 0.201E-03 2 -263.4576750624 0.005218 0.995E-05 3 -263.4577067587 0.005251 0.964E-06 4 -263.4577100159 0.005247 0.103E-06 5 -263.4577103545 0.005244 0.116E-07 6 -263.4577103924 0.005243 0.140E-08 7 -263.4577103966 0.005243 0.165E-09 8 -263.4577103971 0.005243 0.171E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.849731 GB ] [ VIRT MEM : 14.766926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 486.713212 s ] [ CPU TIME: 20289.588527 s ] <<<<< .. .. >>>>> [ RES MEM : 4.776501 GB ] [ VIRT MEM : 14.648754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 486.724011 s ] [ CPU TIME: 20290.975069 s ] <<<<< .. * Energy of state 1 -263.4577103971287 * S^2 of state 1 0.5242602892976777E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.691654 GB ] [ VIRT MEM : 14.570137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 492.109688 s ] [ CPU TIME: 20439.496117 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.694702 GB ] [ VIRT MEM : 14.571369 GB ] <<<<< .. .. >>>>> [ WALL TIME: 492.204910 s ] [ CPU TIME: 20451.682755 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * PT2 Energy denominator -263.4577103971287 .. >>>>> [ RES MEM : 4.717091 GB ] [ VIRT MEM : 14.591885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 492.257851 s ] [ CPU TIME: 20458.457576 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.717091 GB ] [ VIRT MEM : 14.591885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 492.260270 s ] [ CPU TIME: 20458.765721 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * Number of tasks 189898 * Number of fragmented tasks 7074 * Number of threads for PT2 128 * Memory (Gb) 3.154310341179371 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.562171 0.452E-03 0.651663 0.364E-02 0.017875 0.163E-03 33.4648 4 -263.563079 0.104E-02 0.656499 0.586E-02 0.018047 0.223E-03 38.4259 5 -263.563198 0.781E-03 0.656944 0.435E-02 0.018076 0.173E-03 42.9327 6 -263.563292 0.632E-03 0.658095 0.304E-02 0.018077 0.140E-03 47.8598 7 -263.563579 0.578E-03 0.661425 0.424E-02 0.018095 0.118E-03 51.1665 8 -263.563661 0.547E-03 0.663381 0.436E-02 0.018080 0.105E-03 55.6352 9 -263.563395 0.532E-03 0.662200 0.412E-02 0.018028 0.998E-04 59.2308 10 -263.563424 0.500E-03 0.662822 0.381E-02 0.018026 0.928E-04 60.9460 12 -263.563363 0.413E-03 0.663257 0.321E-02 0.017994 0.822E-04 64.7403 13 -263.563041 0.506E-03 0.661117 0.377E-02 0.017944 0.908E-04 66.6713 14 -263.563262 0.519E-03 0.663202 0.391E-02 0.017966 0.873E-04 69.6552 15 -263.563128 0.479E-03 0.661917 0.375E-02 0.017949 0.815E-04 71.3430 17 -263.563352 0.555E-03 0.663676 0.415E-02 0.017978 0.888E-04 73.1080 18 -263.563574 0.532E-03 0.664391 0.375E-02 0.018028 0.919E-04 74.9616 19 -263.563507 0.501E-03 0.664195 0.347E-02 0.018012 0.882E-04 78.6255 20 -263.563339 0.505E-03 0.663422 0.339E-02 0.017977 0.908E-04 81.1465 22 -263.563492 0.522E-03 0.663777 0.333E-02 0.018016 0.949E-04 83.3074 23 -263.563550 0.500E-03 0.664676 0.326E-02 0.018016 0.912E-04 84.6655 24 -263.563662 0.492E-03 0.665604 0.326E-02 0.018029 0.882E-04 86.9576 25 -263.563535 0.488E-03 0.664437 0.334E-02 0.018016 0.856E-04 88.0070 26 -263.563392 0.487E-03 0.663444 0.334E-02 0.017993 0.838E-04 89.3322 27 -263.563362 0.469E-03 0.663381 0.321E-02 0.017984 0.811E-04 92.3452 28 -263.563488 0.470E-03 0.664436 0.327E-02 0.017998 0.794E-04 95.9373 29 -263.563495 0.450E-03 0.664775 0.308E-02 0.017990 0.758E-04 97.6111 30 -263.563662 0.468E-03 0.666086 0.326E-02 0.018013 0.757E-04 100.6440 32 -263.563668 0.439E-03 0.666212 0.307E-02 0.018012 0.709E-04 104.0963 34 -263.563621 0.454E-03 0.665903 0.327E-02 0.018003 0.701E-04 107.8278 36 -263.563673 0.446E-03 0.666120 0.324E-02 0.018015 0.681E-04 110.0121 37 -263.563683 0.434E-03 0.666274 0.315E-02 0.018014 0.662E-04 111.4854 39 -263.563544 0.416E-03 0.665367 0.302E-02 0.017991 0.641E-04 113.3233 41 -263.563502 0.400E-03 0.665405 0.290E-02 0.017979 0.616E-04 117.2735 42 -263.563753 0.465E-03 0.667379 0.346E-02 0.018012 0.689E-04 118.4136 43 -263.563765 0.455E-03 0.667372 0.337E-02 0.018016 0.674E-04 119.9597 45 -263.563823 0.445E-03 0.668018 0.333E-02 0.018020 0.657E-04 122.2643 47 -263.563787 0.423E-03 0.667661 0.313E-02 0.018017 0.632E-04 124.0182 48 -263.563788 0.409E-03 0.667755 0.301E-02 0.018015 0.612E-04 125.3154 50 -263.563905 0.405E-03 0.668640 0.300E-02 0.018031 0.601E-04 127.4716 52 -263.563973 0.394E-03 0.669142 0.291E-02 0.018040 0.583E-04 129.2289 53 -263.563988 0.387E-03 0.669264 0.286E-02 0.018042 0.572E-04 132.6614 58 -263.563997 0.354E-03 0.669366 0.265E-02 0.018044 0.519E-04 134.4627 61 -263.563993 0.350E-03 0.669532 0.259E-02 0.018039 0.517E-04 136.4143 63 -263.564047 0.339E-03 0.669995 0.252E-02 0.018045 0.499E-04 138.1370 65 -263.563996 0.333E-03 0.669429 0.249E-02 0.018042 0.487E-04 139.4894 68 -263.563945 0.322E-03 0.669150 0.240E-02 0.018033 0.471E-04 140.6869 69 -263.563957 0.317E-03 0.669378 0.238E-02 0.018032 0.464E-04 141.9600 71 -263.564019 0.314E-03 0.670087 0.237E-02 0.018036 0.454E-04 143.5448 73 -263.564022 0.308E-03 0.670214 0.233E-02 0.018034 0.447E-04 144.8699 74 -263.563993 0.298E-03 0.669943 0.224E-02 0.018031 0.434E-04 146.0796 77 -263.564010 0.290E-03 0.670012 0.217E-02 0.018034 0.424E-04 148.8255 79 -263.563931 0.290E-03 0.669364 0.217E-02 0.018025 0.422E-04 150.1947 80 -263.563934 0.286E-03 0.669303 0.214E-02 0.018027 0.417E-04 152.0340 83 -263.563876 0.274E-03 0.668768 0.205E-02 0.018021 0.400E-04 153.1577 85 -263.563864 0.270E-03 0.668707 0.203E-02 0.018019 0.393E-04 155.2276 87 -263.563845 0.265E-03 0.668583 0.199E-02 0.018016 0.385E-04 157.2603 91 -263.563922 0.262E-03 0.669141 0.196E-02 0.018027 0.383E-04 159.6592 93 -263.563905 0.258E-03 0.669027 0.193E-02 0.018024 0.377E-04 162.7000 97 -263.563959 0.250E-03 0.669495 0.189E-02 0.018030 0.362E-04 163.8679 98 -263.563945 0.248E-03 0.669422 0.188E-02 0.018028 0.359E-04 165.1324 103 -263.563907 0.242E-03 0.669113 0.184E-02 0.018023 0.349E-04 167.1278 104 -263.563903 0.243E-03 0.669035 0.184E-02 0.018023 0.349E-04 168.3625 106 -263.563885 0.239E-03 0.668960 0.181E-02 0.018020 0.343E-04 169.8887 110 -263.563873 0.232E-03 0.668959 0.177E-02 0.018017 0.334E-04 171.3845 112 -263.563819 0.231E-03 0.668466 0.177E-02 0.018011 0.330E-04 172.6209 114 -263.563804 0.230E-03 0.668357 0.175E-02 0.018009 0.328E-04 174.0667 115 -263.563804 0.230E-03 0.668338 0.175E-02 0.018010 0.328E-04 175.5667 120 -263.563826 0.222E-03 0.668348 0.169E-02 0.018016 0.318E-04 177.7660 123 -263.563788 0.222E-03 0.668028 0.169E-02 0.018011 0.317E-04 179.9529 124 -263.563797 0.221E-03 0.668090 0.168E-02 0.018013 0.315E-04 181.3070 125 -263.563777 0.218E-03 0.667891 0.166E-02 0.018011 0.311E-04 182.3811 127 -263.563783 0.218E-03 0.667948 0.165E-02 0.018011 0.312E-04 183.6368 129 -263.563773 0.215E-03 0.667905 0.163E-02 0.018009 0.307E-04 185.0258 131 -263.563770 0.212E-03 0.667908 0.161E-02 0.018009 0.303E-04 186.1178 135 -263.563740 0.201E-03 0.667694 0.153E-02 0.018004 0.288E-04 187.1786 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.800376352974364E-002 ------- .. >>>>> [ RES MEM : 4.843365 GB ] [ VIRT MEM : 14.645496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 680.518932 s ] [ CPU TIME: 44446.245307 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.843365 GB ] [ VIRT MEM : 14.645496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 680.522237 s ] [ CPU TIME: 44446.248538 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8787282442529553 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.45771040 # PT2 -0.10602994 0.00020119 # rPT2 -0.10415476 0.00019763 # # E+PT2 -263.56374033 0.00020119 # E+rPT2 -263.56186516 0.00019763 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 5.242602892976777E-003 E = -263.457710397129 Variance = 0.667694203279395 +/- 1.529318475279184E-003 PT norm = 0.134178103764152 +/- 1.073951457950856E-004 PT2 = -0.106029935585448 +/- 2.011909602565889E-004 rPT2 = -0.104154757952769 +/- 1.976328255987932E-004 E+PT2 = -263.563740332714 +/- 2.011909602565889E-004 E+rPT2 = -263.561865155081 +/- 1.976328255987932E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.19912865198 Vee = 296.433311233085 Vecp = 0.000000000000000E+000 T = 263.226062851110 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1185 -263.59967969 -0.1349 -263.60399819 -0.1577 -263.60012453 -0.1865 -263.59860517 -0.2214 -263.59831700 -0.2599 -263.59804112 -0.3018 -263.59676680 =========== =================== * Number of unique alpha determinants 43459 * Number of unique beta determinants 43462 .. >>>>> [ RES MEM : 4.963078 GB ] [ VIRT MEM : 14.753098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 726.321070 s ] [ CPU TIME: 44713.770250 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) 0.6872571073472500 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4577103971 0.005243 0.332E-02 1 -263.4746272228 0.005092 0.165E-03 2 -263.4749006218 0.005052 0.855E-05 3 -263.4749286641 0.005086 0.952E-06 4 -263.4749318540 0.005089 0.121E-06 5 -263.4749322645 0.005089 0.161E-07 6 -263.4749323208 0.005089 0.225E-08 7 -263.4749323279 0.005088 0.287E-09 8 -263.4749323288 0.005088 0.338E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.259762 GB ] [ VIRT MEM : 15.145199 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1105.828743 s ] [ CPU TIME: 45416.133788 s ] <<<<< .. .. >>>>> [ RES MEM : 4.956993 GB ] [ VIRT MEM : 14.753098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1105.864696 s ] [ CPU TIME: 45420.735658 s ] <<<<< .. * Energy of state 1 -263.4749323288215 * S^2 of state 1 0.5087518657235173E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.950912 GB ] [ VIRT MEM : 14.753098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1114.973702 s ] [ CPU TIME: 45620.678338 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.956921 GB ] [ VIRT MEM : 14.753098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1115.192325 s ] [ CPU TIME: 45645.957115 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * PT2 Energy denominator -263.4749323288215 .. >>>>> [ RES MEM : 4.999821 GB ] [ VIRT MEM : 14.793144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1115.327470 s ] [ CPU TIME: 45663.255121 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 .. >>>>> [ RES MEM : 5.001106 GB ] [ VIRT MEM : 14.793144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1115.343602 s ] [ CPU TIME: 45665.319922 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * Number of tasks 369944 * Number of fragmented tasks 7899 * Number of threads for PT2 128 * Memory (Gb) 6.298236413300037 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.564558 0.194E-02 0.582172 0.162E-01 0.014701 0.258E-03 72.8287 4 -263.566569 0.255E-02 0.600798 0.231E-01 0.014919 0.290E-03 84.4305 5 -263.566906 0.196E-02 0.602338 0.175E-01 0.014986 0.230E-03 94.0956 6 -263.566494 0.166E-02 0.598331 0.150E-01 0.014949 0.189E-03 105.1992 7 -263.566874 0.145E-02 0.599232 0.127E-01 0.015041 0.185E-03 112.1230 8 -263.566712 0.129E-02 0.596956 0.114E-01 0.015042 0.162E-03 121.5517 9 -263.567190 0.126E-02 0.601366 0.109E-01 0.015087 0.158E-03 130.7208 10 -263.567300 0.113E-02 0.601827 0.985E-02 0.015109 0.142E-03 132.7393 11 -263.567636 0.107E-02 0.603918 0.913E-02 0.015167 0.136E-03 135.7995 12 -263.567596 0.967E-03 0.603358 0.826E-02 0.015167 0.124E-03 142.2006 13 -263.567795 0.897E-03 0.605722 0.790E-02 0.015179 0.113E-03 145.6968 14 -263.567999 0.862E-03 0.607381 0.760E-02 0.015204 0.107E-03 150.9108 15 -263.567892 0.809E-03 0.606597 0.711E-02 0.015190 0.100E-03 155.9821 17 -263.567946 0.702E-03 0.607156 0.611E-02 0.015191 0.900E-04 158.7794 18 -263.567925 0.661E-03 0.607046 0.575E-02 0.015184 0.850E-04 162.5522 19 -263.568001 0.630E-03 0.607242 0.544E-02 0.015202 0.822E-04 169.2128 20 -263.567977 0.598E-03 0.606428 0.514E-02 0.015212 0.803E-04 176.4334 21 -263.568059 0.575E-03 0.607164 0.494E-02 0.015219 0.766E-04 177.9750 22 -263.568345 0.649E-03 0.608992 0.527E-02 0.015264 0.889E-04 180.6949 23 -263.568315 0.620E-03 0.608543 0.505E-02 0.015264 0.849E-04 183.4555 24 -263.568289 0.594E-03 0.608368 0.484E-02 0.015261 0.814E-04 186.9858 25 -263.568415 0.579E-03 0.609213 0.470E-02 0.015281 0.793E-04 189.3552 26 -263.568379 0.557E-03 0.609056 0.451E-02 0.015273 0.765E-04 190.8627 27 -263.568363 0.536E-03 0.608405 0.439E-02 0.015282 0.741E-04 197.1001 28 -263.568369 0.517E-03 0.608844 0.429E-02 0.015272 0.717E-04 203.5986 29 -263.568453 0.499E-03 0.609198 0.406E-02 0.015291 0.708E-04 207.3769 30 -263.568434 0.482E-03 0.609169 0.392E-02 0.015286 0.686E-04 213.0351 31 -263.568374 0.478E-03 0.608725 0.387E-02 0.015279 0.681E-04 215.2018 32 -263.568531 0.489E-03 0.610190 0.403E-02 0.015296 0.683E-04 218.2058 33 -263.568626 0.483E-03 0.611202 0.403E-02 0.015303 0.665E-04 221.2596 34 -263.568565 0.475E-03 0.610502 0.396E-02 0.015300 0.647E-04 227.6888 36 -263.568415 0.451E-03 0.609661 0.378E-02 0.015273 0.615E-04 230.2201 37 -263.568423 0.439E-03 0.609953 0.369E-02 0.015269 0.599E-04 231.6339 38 -263.568436 0.429E-03 0.610157 0.357E-02 0.015269 0.588E-04 232.9393 39 -263.568330 0.431E-03 0.609335 0.358E-02 0.015255 0.590E-04 234.3520 40 -263.568368 0.430E-03 0.609425 0.354E-02 0.015264 0.592E-04 237.2348 41 -263.568340 0.414E-03 0.609229 0.343E-02 0.015260 0.564E-04 240.6515 42 -263.568346 0.404E-03 0.609115 0.335E-02 0.015264 0.552E-04 244.8843 43 -263.568272 0.402E-03 0.608448 0.334E-02 0.015257 0.544E-04 248.4109 45 -263.568366 0.394E-03 0.609386 0.328E-02 0.015265 0.533E-04 252.1360 47 -263.568387 0.387E-03 0.609671 0.323E-02 0.015266 0.523E-04 256.0528 48 -263.568424 0.384E-03 0.609743 0.319E-02 0.015276 0.523E-04 257.2236 49 -263.568510 0.386E-03 0.610278 0.317E-02 0.015291 0.533E-04 260.0955 50 -263.568473 0.378E-03 0.609992 0.308E-02 0.015285 0.523E-04 262.4267 51 -263.568569 0.382E-03 0.610823 0.314E-02 0.015297 0.527E-04 264.2752 52 -263.568571 0.375E-03 0.610633 0.308E-02 0.015301 0.518E-04 266.2063 53 -263.568566 0.368E-03 0.610602 0.302E-02 0.015300 0.507E-04 267.5983 54 -263.568454 0.378E-03 0.609778 0.308E-02 0.015284 0.523E-04 269.0731 55 -263.568380 0.378E-03 0.609122 0.309E-02 0.015275 0.520E-04 270.7693 56 -263.568368 0.372E-03 0.609222 0.304E-02 0.015270 0.513E-04 272.4744 58 -263.568451 0.371E-03 0.609827 0.302E-02 0.015282 0.512E-04 274.5633 60 -263.568440 0.359E-03 0.609839 0.292E-02 0.015279 0.496E-04 276.3709 61 -263.568415 0.356E-03 0.609693 0.290E-02 0.015276 0.490E-04 277.6091 62 -263.568375 0.352E-03 0.609350 0.287E-02 0.015271 0.485E-04 279.2485 63 -263.568326 0.350E-03 0.608877 0.286E-02 0.015266 0.480E-04 282.1615 67 -263.568341 0.332E-03 0.608660 0.267E-02 0.015274 0.462E-04 284.1099 68 -263.568390 0.331E-03 0.608990 0.265E-02 0.015282 0.462E-04 286.6262 69 -263.568361 0.328E-03 0.608686 0.263E-02 0.015279 0.456E-04 287.7014 71 -263.568360 0.325E-03 0.608701 0.259E-02 0.015279 0.454E-04 290.8123 73 -263.568368 0.320E-03 0.608633 0.255E-02 0.015282 0.446E-04 292.0089 74 -263.568313 0.314E-03 0.608293 0.248E-02 0.015274 0.443E-04 294.2673 76 -263.568320 0.324E-03 0.608208 0.254E-02 0.015277 0.457E-04 296.6530 77 -263.568374 0.326E-03 0.608507 0.256E-02 0.015287 0.457E-04 298.7159 78 -263.568365 0.322E-03 0.608376 0.253E-02 0.015287 0.451E-04 299.8826 80 -263.568447 0.353E-03 0.609029 0.273E-02 0.015297 0.500E-04 302.5481 81 -263.568412 0.351E-03 0.608748 0.271E-02 0.015293 0.495E-04 303.8748 82 -263.568418 0.346E-03 0.608779 0.267E-02 0.015295 0.490E-04 305.5611 84 -263.568461 0.347E-03 0.609212 0.268E-02 0.015298 0.490E-04 307.5345 85 -263.568484 0.343E-03 0.609415 0.265E-02 0.015300 0.485E-04 308.9104 86 -263.568461 0.340E-03 0.609225 0.263E-02 0.015298 0.480E-04 310.4740 87 -263.568424 0.338E-03 0.608937 0.261E-02 0.015293 0.477E-04 312.6279 89 -263.568426 0.331E-03 0.608925 0.256E-02 0.015294 0.467E-04 314.1769 90 -263.568423 0.328E-03 0.608817 0.253E-02 0.015295 0.462E-04 315.2794 91 -263.568342 0.329E-03 0.608258 0.255E-02 0.015283 0.462E-04 317.0130 92 -263.568359 0.326E-03 0.608378 0.252E-02 0.015285 0.457E-04 318.2944 93 -263.568358 0.322E-03 0.608375 0.249E-02 0.015285 0.452E-04 322.7239 97 -263.568336 0.310E-03 0.608264 0.240E-02 0.015281 0.435E-04 324.2958 100 -263.568259 0.306E-03 0.607549 0.239E-02 0.015273 0.427E-04 325.4778 101 -263.568206 0.308E-03 0.607135 0.240E-02 0.015266 0.428E-04 327.4112 103 -263.568181 0.302E-03 0.606989 0.236E-02 0.015261 0.421E-04 329.4106 104 -263.568202 0.300E-03 0.607089 0.234E-02 0.015265 0.419E-04 331.1815 105 -263.568234 0.299E-03 0.607298 0.232E-02 0.015270 0.418E-04 333.3262 109 -263.568279 0.299E-03 0.607565 0.232E-02 0.015277 0.416E-04 335.0987 111 -263.568232 0.297E-03 0.607205 0.230E-02 0.015271 0.413E-04 337.7339 113 -263.568207 0.292E-03 0.606987 0.227E-02 0.015268 0.407E-04 339.7142 114 -263.568233 0.290E-03 0.607200 0.226E-02 0.015271 0.404E-04 341.7999 115 -263.568262 0.289E-03 0.607365 0.224E-02 0.015276 0.404E-04 342.9641 119 -263.568287 0.289E-03 0.607551 0.223E-02 0.015280 0.404E-04 345.6723 120 -263.568288 0.287E-03 0.607535 0.221E-02 0.015280 0.400E-04 347.3648 122 -263.568313 0.285E-03 0.607720 0.220E-02 0.015284 0.398E-04 349.3815 123 -263.568320 0.283E-03 0.607794 0.218E-02 0.015285 0.395E-04 350.9963 124 -263.568302 0.281E-03 0.607671 0.216E-02 0.015282 0.393E-04 354.1202 126 -263.568300 0.278E-03 0.607609 0.213E-02 0.015284 0.390E-04 356.8178 128 -263.568311 0.274E-03 0.607732 0.210E-02 0.015284 0.384E-04 358.2583 131 -263.568279 0.270E-03 0.607603 0.208E-02 0.015278 0.379E-04 361.1524 135 -263.568313 0.265E-03 0.607825 0.204E-02 0.015283 0.371E-04 363.3641 137 -263.568289 0.262E-03 0.607636 0.202E-02 0.015280 0.367E-04 365.4922 139 -263.568281 0.259E-03 0.607629 0.199E-02 0.015278 0.362E-04 367.3711 142 -263.568291 0.253E-03 0.607689 0.194E-02 0.015280 0.355E-04 369.5956 143 -263.568306 0.251E-03 0.607824 0.193E-02 0.015281 0.353E-04 371.1211 144 -263.568331 0.251E-03 0.608056 0.193E-02 0.015284 0.351E-04 372.7986 147 -263.568308 0.249E-03 0.607940 0.191E-02 0.015280 0.349E-04 374.8575 149 -263.568296 0.247E-03 0.607831 0.189E-02 0.015279 0.348E-04 377.5867 151 -263.568315 0.246E-03 0.607973 0.188E-02 0.015282 0.346E-04 379.0667 152 -263.568291 0.245E-03 0.607800 0.187E-02 0.015278 0.346E-04 380.4377 153 -263.568290 0.244E-03 0.607791 0.186E-02 0.015278 0.343E-04 381.6123 154 -263.568271 0.243E-03 0.607635 0.186E-02 0.015275 0.342E-04 383.3226 155 -263.568322 0.244E-03 0.607890 0.185E-02 0.015285 0.344E-04 384.6611 157 -263.568326 0.242E-03 0.607935 0.184E-02 0.015285 0.342E-04 386.3777 159 -263.568300 0.240E-03 0.607688 0.183E-02 0.015283 0.340E-04 388.2528 160 -263.568321 0.240E-03 0.607883 0.183E-02 0.015285 0.338E-04 389.8661 163 -263.568306 0.237E-03 0.607741 0.181E-02 0.015283 0.334E-04 392.2928 165 -263.568225 0.235E-03 0.607120 0.179E-02 0.015272 0.331E-04 393.9233 167 -263.568233 0.232E-03 0.607220 0.177E-02 0.015273 0.327E-04 394.9354 169 -263.568236 0.230E-03 0.607256 0.175E-02 0.015273 0.323E-04 396.6456 170 -263.568298 0.237E-03 0.607729 0.181E-02 0.015281 0.332E-04 398.2424 171 -263.568307 0.235E-03 0.607731 0.180E-02 0.015284 0.331E-04 399.7465 172 -263.568322 0.235E-03 0.607891 0.179E-02 0.015285 0.330E-04 401.2536 174 -263.568292 0.231E-03 0.607647 0.177E-02 0.015281 0.324E-04 402.5216 175 -263.568291 0.230E-03 0.607625 0.176E-02 0.015281 0.322E-04 403.5528 176 -263.568323 0.231E-03 0.607898 0.177E-02 0.015285 0.323E-04 404.5566 177 -263.568344 0.230E-03 0.608090 0.177E-02 0.015287 0.322E-04 405.9589 180 -263.568349 0.231E-03 0.608099 0.177E-02 0.015289 0.324E-04 407.4527 182 -263.568304 0.230E-03 0.607732 0.177E-02 0.015283 0.323E-04 409.7102 186 -263.568328 0.227E-03 0.607873 0.174E-02 0.015287 0.319E-04 410.7957 188 -263.568371 0.227E-03 0.608183 0.174E-02 0.015294 0.320E-04 412.6782 190 -263.568394 0.226E-03 0.608308 0.172E-02 0.015298 0.319E-04 414.5079 191 -263.568411 0.225E-03 0.608428 0.172E-02 0.015300 0.319E-04 415.5952 193 -263.568363 0.217E-03 0.608073 0.166E-02 0.015293 0.305E-04 417.3165 194 -263.568366 0.216E-03 0.608118 0.165E-02 0.015293 0.303E-04 418.5037 197 -263.568388 0.213E-03 0.608289 0.163E-02 0.015296 0.299E-04 419.8152 198 -263.568383 0.212E-03 0.608252 0.162E-02 0.015296 0.298E-04 421.1793 199 -263.568367 0.212E-03 0.608138 0.162E-02 0.015293 0.297E-04 422.4610 204 -263.568324 0.210E-03 0.607733 0.161E-02 0.015289 0.294E-04 423.8012 206 -263.568298 0.209E-03 0.607536 0.160E-02 0.015285 0.292E-04 424.9246 207 -263.568289 0.208E-03 0.607484 0.160E-02 0.015284 0.291E-04 426.7177 210 -263.568298 0.206E-03 0.607555 0.158E-02 0.015285 0.288E-04 427.7997 213 -263.568325 0.200E-03 0.607730 0.154E-02 0.015289 0.281E-04 429.2415 216 -263.568336 0.200E-03 0.607774 0.153E-02 0.015291 0.280E-04 432.1822 218 -263.568349 0.198E-03 0.607880 0.152E-02 0.015293 0.278E-04 433.6492 220 -263.568350 0.197E-03 0.607857 0.151E-02 0.015294 0.276E-04 435.9234 224 -263.568362 0.194E-03 0.607988 0.148E-02 0.015295 0.272E-04 438.6880 228 -263.568313 0.191E-03 0.607574 0.146E-02 0.015289 0.270E-04 439.8846 230 -263.568331 0.190E-03 0.607686 0.145E-02 0.015292 0.270E-04 441.8800 232 -263.568326 0.189E-03 0.607651 0.144E-02 0.015291 0.268E-04 443.5031 235 -263.568350 0.189E-03 0.607878 0.144E-02 0.015294 0.267E-04 444.9193 236 -263.568364 0.189E-03 0.607989 0.144E-02 0.015296 0.266E-04 446.0135 241 -263.568345 0.186E-03 0.607858 0.142E-02 0.015293 0.262E-04 448.0718 244 -263.568337 0.183E-03 0.607810 0.140E-02 0.015291 0.259E-04 449.8567 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.529349022712399E-002 ------- .. >>>>> [ RES MEM : 5.316086 GB ] [ VIRT MEM : 15.092323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1567.193569 s ] [ CPU TIME: 103239.105641 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.316086 GB ] [ VIRT MEM : 15.092323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1567.200503 s ] [ CPU TIME: 103239.112451 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8934961969878465 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.47493233 # PT2 -0.09341940 0.00018231 # rPT2 -0.09201221 0.00017956 # # E+PT2 -263.56835173 0.00018231 # E+rPT2 -263.56694454 0.00017956 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 5.087518657235173E-003 E = -263.474932328822 Variance = 0.607925641002850 +/- 1.394675023078074E-003 PT norm = 0.123666851771702 +/- 1.038571724014820E-004 PT2 = -9.341940154061672E-002 +/- 1.823092959302916E-004 rPT2 = -9.201221365037861E-002 +/- 1.795631486709410E-004 E+PT2 = -263.568351730362 +/- 1.823092959302916E-004 E+rPT2 = -263.566944542472 +/- 1.795631486709410E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.20739362444 Vee = 296.398556377311 Vecp = 0.000000000000000E+000 T = 263.251860747656 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1042 -263.60543447 -0.1185 -263.60247560 -0.1349 -263.60398007 -0.1577 -263.60131063 -0.1865 -263.59977901 -0.2214 -263.59921772 -0.2599 -263.59878343 =========== =================== * Number of unique alpha determinants 75428 * Number of unique beta determinants 75423 .. >>>>> [ RES MEM : 5.568874 GB ] [ VIRT MEM : 15.338078 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1678.768278 s ] [ CPU TIME: 103530.051185 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) 1.314028907567263 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4749323288 0.005088 0.285E-02 1 -263.4902072869 0.005023 0.589E-04 2 -263.4903955632 0.005006 0.498E-05 3 -263.4904120747 0.005031 0.877E-06 4 -263.4904147223 0.005040 0.135E-06 5 -263.4904151673 0.005042 0.215E-07 6 -263.4904152366 0.005044 0.279E-08 7 -263.4904152463 0.005044 0.344E-09 8 -263.4904152475 0.005044 0.428E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 6.153393 GB ] [ VIRT MEM : 16.099442 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2680.255160 s ] [ CPU TIME: 105252.205874 s ] <<<<< .. .. >>>>> [ RES MEM : 5.547890 GB ] [ VIRT MEM : 15.316715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2680.311602 s ] [ CPU TIME: 105259.434035 s ] <<<<< .. * Energy of state 1 -263.4904152474816 * S^2 of state 1 0.5043695119825456E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 5.535080 GB ] [ VIRT MEM : 15.316715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2689.256252 s ] [ CPU TIME: 105474.117575 s ] <<<<< .. * Number of generators 655357 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.496597 GB ] [ VIRT MEM : 15.262833 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2689.632408 s ] [ CPU TIME: 105517.991488 s ] <<<<< .. * Number of selectors 655357 * pt2_n_tasks_max 66 * PT2 Energy denominator -263.4904152474816 .. >>>>> [ RES MEM : 5.574902 GB ] [ VIRT MEM : 15.341454 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2689.859026 s ] [ CPU TIME: 105546.995429 s ] <<<<< .. * Number of generators 655357 * Number of comb teeth 100 .. >>>>> [ RES MEM : 5.574902 GB ] [ VIRT MEM : 15.341454 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2689.868125 s ] [ CPU TIME: 105548.161329 s ] <<<<< .. * Number of selectors 655357 * pt2_n_tasks_max 66 * Number of tasks 738896 * Number of fragmented tasks 8769 * Number of threads for PT2 128 * Memory (Gb) 12.58615477155894 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.570801 0.358E-02 0.536167 0.272E-01 0.012781 0.488E-03 156.9963 4 -263.571280 0.246E-02 0.536270 0.183E-01 0.012915 0.356E-03 180.5362 5 -263.570736 0.192E-02 0.533437 0.142E-01 0.012806 0.286E-03 198.8159 6 -263.570402 0.156E-02 0.531599 0.110E-01 0.012751 0.238E-03 219.3841 7 -263.570743 0.135E-02 0.533970 0.952E-02 0.012799 0.205E-03 232.7579 8 -263.570891 0.116E-02 0.536571 0.836E-02 0.012793 0.177E-03 254.2503 9 -263.570771 0.104E-02 0.536216 0.742E-02 0.012769 0.161E-03 270.4855 10 -263.570945 0.947E-03 0.537364 0.667E-02 0.012799 0.149E-03 271.9032 11 -263.571338 0.955E-03 0.541241 0.723E-02 0.012839 0.142E-03 276.3279 12 -263.570970 0.954E-03 0.538749 0.713E-02 0.012786 0.140E-03 286.9508 13 -263.570881 0.882E-03 0.538519 0.660E-02 0.012763 0.131E-03 291.5281 14 -263.570844 0.816E-03 0.538025 0.615E-02 0.012761 0.121E-03 302.4707 15 -263.571099 0.769E-03 0.540428 0.594E-02 0.012785 0.111E-03 310.7887 17 -263.571036 0.677E-03 0.539950 0.528E-02 0.012778 0.978E-04 316.5699 18 -263.571132 0.626E-03 0.540628 0.482E-02 0.012789 0.921E-04 322.9914 19 -263.570951 0.620E-03 0.538847 0.490E-02 0.012772 0.887E-04 336.4366 20 -263.570995 0.589E-03 0.538967 0.465E-02 0.012785 0.850E-04 347.3706 21 -263.571036 0.573E-03 0.539225 0.454E-02 0.012789 0.817E-04 350.7803 22 -263.571227 0.579E-03 0.541067 0.471E-02 0.012809 0.806E-04 356.7531 23 -263.571568 0.652E-03 0.543875 0.532E-02 0.012853 0.889E-04 360.4381 24 -263.571469 0.632E-03 0.542895 0.518E-02 0.012844 0.861E-04 367.0932 25 -263.571551 0.612E-03 0.543636 0.502E-02 0.012852 0.829E-04 370.4347 26 -263.571351 0.622E-03 0.542201 0.504E-02 0.012822 0.851E-04 372.9204 27 -263.571512 0.615E-03 0.543940 0.509E-02 0.012834 0.831E-04 385.6271 28 -263.571470 0.594E-03 0.543619 0.491E-02 0.012830 0.802E-04 395.9671 29 -263.571606 0.593E-03 0.544855 0.495E-02 0.012845 0.786E-04 405.3070 30 -263.571743 0.592E-03 0.545984 0.492E-02 0.012864 0.782E-04 415.2138 31 -263.571800 0.575E-03 0.546770 0.483E-02 0.012865 0.757E-04 418.3463 32 -263.571956 0.578E-03 0.547714 0.477E-02 0.012892 0.779E-04 425.2310 33 -263.571878 0.568E-03 0.547353 0.470E-02 0.012877 0.759E-04 430.0097 34 -263.571865 0.551E-03 0.547484 0.457E-02 0.012871 0.739E-04 441.1666 35 -263.571870 0.535E-03 0.547507 0.443E-02 0.012870 0.718E-04 444.6318 36 -263.571742 0.532E-03 0.546422 0.443E-02 0.012854 0.702E-04 447.7905 37 -263.571822 0.524E-03 0.546886 0.433E-02 0.012867 0.695E-04 450.8469 38 -263.571907 0.513E-03 0.547585 0.426E-02 0.012879 0.678E-04 453.1801 39 -263.572042 0.518E-03 0.548727 0.431E-02 0.012895 0.681E-04 457.2543 40 -263.572046 0.511E-03 0.548664 0.427E-02 0.012897 0.667E-04 461.2029 41 -263.571993 0.494E-03 0.548428 0.410E-02 0.012885 0.653E-04 467.7436 42 -263.572108 0.496E-03 0.549100 0.406E-02 0.012905 0.667E-04 474.4284 43 -263.572056 0.487E-03 0.548360 0.403E-02 0.012905 0.651E-04 481.3387 44 -263.571873 0.502E-03 0.546724 0.423E-02 0.012885 0.656E-04 483.2175 45 -263.572021 0.513E-03 0.547800 0.427E-02 0.012905 0.674E-04 488.4979 46 -263.571936 0.510E-03 0.547263 0.422E-02 0.012891 0.673E-04 489.6382 47 -263.572064 0.515E-03 0.548055 0.421E-02 0.012912 0.691E-04 495.9073 48 -263.572055 0.504E-03 0.547863 0.412E-02 0.012913 0.676E-04 497.7995 49 -263.572012 0.494E-03 0.547419 0.406E-02 0.012909 0.660E-04 501.4236 50 -263.572043 0.485E-03 0.547656 0.399E-02 0.012912 0.648E-04 505.7621 51 -263.572015 0.479E-03 0.547276 0.395E-02 0.012912 0.639E-04 508.8027 52 -263.571995 0.470E-03 0.547214 0.387E-02 0.012907 0.628E-04 512.2408 53 -263.571996 0.461E-03 0.547190 0.380E-02 0.012908 0.616E-04 514.8335 54 -263.571943 0.454E-03 0.546786 0.372E-02 0.012901 0.608E-04 518.4983 55 -263.571999 0.449E-03 0.547228 0.368E-02 0.012908 0.601E-04 521.3186 56 -263.571964 0.443E-03 0.546865 0.363E-02 0.012906 0.591E-04 522.4840 58 -263.572087 0.433E-03 0.547843 0.353E-02 0.012922 0.581E-04 528.0253 60 -263.572046 0.428E-03 0.547485 0.351E-02 0.012917 0.565E-04 531.3701 61 -263.572090 0.423E-03 0.547865 0.347E-02 0.012923 0.559E-04 533.8546 62 -263.572162 0.423E-03 0.548367 0.345E-02 0.012934 0.560E-04 536.7122 63 -263.572247 0.424E-03 0.548833 0.343E-02 0.012949 0.572E-04 541.3655 65 -263.572131 0.419E-03 0.547768 0.341E-02 0.012938 0.561E-04 542.8355 67 -263.572210 0.417E-03 0.548235 0.337E-02 0.012951 0.563E-04 551.4109 69 -263.572152 0.408E-03 0.547724 0.330E-02 0.012944 0.550E-04 553.9370 70 -263.572097 0.406E-03 0.547360 0.327E-02 0.012936 0.548E-04 556.3803 71 -263.572083 0.401E-03 0.547288 0.322E-02 0.012933 0.541E-04 558.6333 73 -263.572086 0.398E-03 0.547200 0.322E-02 0.012935 0.531E-04 560.2723 74 -263.572051 0.394E-03 0.546807 0.320E-02 0.012932 0.524E-04 565.2155 75 -263.572007 0.391E-03 0.546584 0.316E-02 0.012924 0.523E-04 569.9076 77 -263.571978 0.381E-03 0.546418 0.308E-02 0.012919 0.512E-04 573.7563 78 -263.571965 0.377E-03 0.546240 0.305E-02 0.012919 0.506E-04 578.2543 80 -263.571985 0.367E-03 0.546373 0.297E-02 0.012922 0.494E-04 583.4340 82 -263.571969 0.362E-03 0.546085 0.293E-02 0.012923 0.483E-04 587.5444 84 -263.572018 0.359E-03 0.546480 0.293E-02 0.012930 0.476E-04 591.2179 85 -263.572012 0.354E-03 0.546381 0.289E-02 0.012930 0.471E-04 594.7260 86 -263.572013 0.350E-03 0.546393 0.286E-02 0.012930 0.465E-04 598.2750 87 -263.572014 0.346E-03 0.546359 0.283E-02 0.012931 0.460E-04 602.0771 89 -263.572075 0.338E-03 0.546751 0.273E-02 0.012941 0.454E-04 604.8934 91 -263.572068 0.331E-03 0.546676 0.268E-02 0.012941 0.447E-04 610.1490 92 -263.572067 0.327E-03 0.546613 0.265E-02 0.012942 0.442E-04 611.8876 93 -263.572119 0.328E-03 0.547046 0.265E-02 0.012948 0.442E-04 615.1541 95 -263.572134 0.329E-03 0.547143 0.265E-02 0.012951 0.442E-04 616.6582 96 -263.572150 0.325E-03 0.547232 0.265E-02 0.012953 0.436E-04 620.7896 97 -263.572145 0.322E-03 0.547235 0.262E-02 0.012952 0.431E-04 623.6280 98 -263.572174 0.320E-03 0.547523 0.261E-02 0.012955 0.428E-04 624.9433 100 -263.572147 0.317E-03 0.547321 0.257E-02 0.012951 0.426E-04 628.7175 103 -263.572103 0.310E-03 0.547143 0.251E-02 0.012943 0.418E-04 633.4351 104 -263.572066 0.308E-03 0.546810 0.249E-02 0.012939 0.414E-04 637.7156 105 -263.572057 0.305E-03 0.546721 0.247E-02 0.012938 0.411E-04 641.0892 107 -263.572108 0.301E-03 0.546955 0.243E-02 0.012948 0.409E-04 643.2249 109 -263.572113 0.297E-03 0.546989 0.240E-02 0.012949 0.403E-04 645.5046 110 -263.572140 0.296E-03 0.547187 0.239E-02 0.012953 0.401E-04 648.4363 111 -263.572164 0.294E-03 0.547301 0.237E-02 0.012957 0.400E-04 650.3228 112 -263.572137 0.293E-03 0.547093 0.236E-02 0.012954 0.398E-04 652.4848 113 -263.572103 0.289E-03 0.546840 0.233E-02 0.012949 0.392E-04 654.7907 114 -263.572092 0.286E-03 0.546718 0.231E-02 0.012948 0.388E-04 658.3235 115 -263.572120 0.285E-03 0.546950 0.230E-02 0.012951 0.387E-04 660.7521 117 -263.572148 0.282E-03 0.547117 0.227E-02 0.012956 0.385E-04 661.8821 118 -263.572162 0.280E-03 0.547212 0.225E-02 0.012958 0.382E-04 663.0477 119 -263.572191 0.279E-03 0.547417 0.224E-02 0.012962 0.381E-04 664.3454 120 -263.572181 0.277E-03 0.547311 0.223E-02 0.012961 0.378E-04 668.0265 121 -263.572181 0.275E-03 0.547317 0.221E-02 0.012961 0.375E-04 669.4027 122 -263.572183 0.273E-03 0.547340 0.219E-02 0.012961 0.372E-04 671.5803 123 -263.572237 0.274E-03 0.547779 0.220E-02 0.012968 0.374E-04 675.3156 124 -263.572258 0.273E-03 0.547946 0.219E-02 0.012970 0.372E-04 680.1294 125 -263.572242 0.271E-03 0.547784 0.217E-02 0.012969 0.369E-04 683.9739 126 -263.572231 0.269E-03 0.547698 0.216E-02 0.012968 0.367E-04 687.0237 128 -263.572262 0.266E-03 0.547980 0.213E-02 0.012971 0.362E-04 690.0409 129 -263.572268 0.264E-03 0.548063 0.212E-02 0.012971 0.359E-04 693.8994 132 -263.572269 0.266E-03 0.547966 0.214E-02 0.012974 0.362E-04 695.1042 134 -263.572366 0.271E-03 0.548789 0.219E-02 0.012986 0.367E-04 699.2243 136 -263.572391 0.268E-03 0.548957 0.216E-02 0.012989 0.363E-04 702.3540 137 -263.572368 0.267E-03 0.548736 0.215E-02 0.012987 0.360E-04 705.4848 138 -263.572387 0.265E-03 0.548845 0.214E-02 0.012990 0.359E-04 709.8007 141 -263.572402 0.261E-03 0.548938 0.211E-02 0.012993 0.352E-04 712.7003 142 -263.572445 0.263E-03 0.549272 0.213E-02 0.012999 0.354E-04 714.9668 143 -263.572468 0.262E-03 0.549443 0.212E-02 0.013002 0.353E-04 717.7337 144 -263.572449 0.261E-03 0.549272 0.211E-02 0.013001 0.351E-04 720.1923 146 -263.572416 0.261E-03 0.548920 0.211E-02 0.012998 0.352E-04 722.7291 147 -263.572445 0.261E-03 0.549133 0.211E-02 0.013002 0.352E-04 725.6995 148 -263.572437 0.259E-03 0.549042 0.210E-02 0.013001 0.349E-04 727.4769 149 -263.572492 0.261E-03 0.549327 0.208E-02 0.013011 0.356E-04 729.9825 151 -263.572497 0.257E-03 0.549306 0.205E-02 0.013013 0.351E-04 733.3291 152 -263.572471 0.257E-03 0.549122 0.205E-02 0.013009 0.351E-04 736.1508 153 -263.572481 0.255E-03 0.549186 0.204E-02 0.013011 0.349E-04 738.7170 154 -263.572521 0.257E-03 0.549513 0.205E-02 0.013016 0.350E-04 742.9493 155 -263.572501 0.256E-03 0.549349 0.204E-02 0.013014 0.349E-04 745.6528 156 -263.572461 0.257E-03 0.549056 0.205E-02 0.013008 0.352E-04 747.1196 157 -263.572489 0.257E-03 0.549252 0.205E-02 0.013012 0.352E-04 749.5251 159 -263.572536 0.251E-03 0.549712 0.200E-02 0.013016 0.344E-04 753.1159 160 -263.572522 0.250E-03 0.549620 0.199E-02 0.013014 0.342E-04 755.8521 162 -263.572467 0.250E-03 0.549157 0.200E-02 0.013007 0.341E-04 758.2813 163 -263.572467 0.249E-03 0.549192 0.199E-02 0.013007 0.339E-04 761.4196 165 -263.572495 0.250E-03 0.549424 0.200E-02 0.013010 0.340E-04 763.4790 167 -263.572497 0.247E-03 0.549462 0.198E-02 0.013010 0.336E-04 765.4307 168 -263.572528 0.248E-03 0.549720 0.198E-02 0.013014 0.337E-04 768.1805 169 -263.572528 0.247E-03 0.549753 0.197E-02 0.013014 0.335E-04 770.7319 170 -263.572515 0.246E-03 0.549652 0.196E-02 0.013012 0.334E-04 773.3570 171 -263.572502 0.245E-03 0.549549 0.195E-02 0.013010 0.332E-04 775.9339 172 -263.572501 0.243E-03 0.549549 0.194E-02 0.013010 0.330E-04 779.8693 174 -263.572536 0.242E-03 0.549914 0.194E-02 0.013013 0.327E-04 782.0452 175 -263.572509 0.242E-03 0.549699 0.194E-02 0.013009 0.327E-04 786.1181 176 -263.572494 0.241E-03 0.549562 0.193E-02 0.013008 0.326E-04 787.3625 177 -263.572468 0.241E-03 0.549371 0.193E-02 0.013004 0.328E-04 788.8875 179 -263.572465 0.239E-03 0.549347 0.191E-02 0.013004 0.324E-04 791.5380 181 -263.572432 0.237E-03 0.549039 0.190E-02 0.013000 0.322E-04 797.1868 184 -263.572457 0.236E-03 0.549200 0.188E-02 0.013004 0.320E-04 798.5562 185 -263.572433 0.234E-03 0.548931 0.187E-02 0.013003 0.319E-04 799.5837 186 -263.572442 0.233E-03 0.549064 0.186E-02 0.013003 0.317E-04 800.9843 187 -263.572439 0.232E-03 0.549073 0.185E-02 0.013002 0.316E-04 803.4729 188 -263.572444 0.231E-03 0.549085 0.184E-02 0.013003 0.314E-04 804.9487 189 -263.572420 0.231E-03 0.548915 0.184E-02 0.012999 0.314E-04 807.3155 190 -263.572440 0.231E-03 0.549051 0.184E-02 0.013003 0.314E-04 809.1072 191 -263.572427 0.230E-03 0.548963 0.183E-02 0.013000 0.314E-04 811.6522 193 -263.572454 0.228E-03 0.549166 0.182E-02 0.013004 0.311E-04 814.3918 194 -263.572438 0.228E-03 0.549045 0.181E-02 0.013002 0.311E-04 816.7909 195 -263.572428 0.226E-03 0.548995 0.179E-02 0.013000 0.310E-04 818.7332 197 -263.572425 0.224E-03 0.548976 0.177E-02 0.012999 0.307E-04 822.5287 198 -263.572431 0.223E-03 0.548990 0.176E-02 0.013001 0.306E-04 823.8341 201 -263.572447 0.221E-03 0.549188 0.175E-02 0.013002 0.304E-04 827.4946 203 -263.572458 0.220E-03 0.549233 0.174E-02 0.013004 0.301E-04 829.9326 205 -263.572441 0.218E-03 0.549094 0.173E-02 0.013002 0.299E-04 831.6615 207 -263.572463 0.217E-03 0.549244 0.172E-02 0.013005 0.297E-04 833.9410 209 -263.572486 0.216E-03 0.549464 0.171E-02 0.013007 0.295E-04 835.5114 210 -263.572505 0.216E-03 0.549569 0.171E-02 0.013011 0.296E-04 836.5640 212 -263.572539 0.215E-03 0.549835 0.170E-02 0.013015 0.295E-04 837.8023 213 -263.572552 0.215E-03 0.549929 0.170E-02 0.013017 0.294E-04 838.8492 214 -263.572537 0.214E-03 0.549835 0.169E-02 0.013015 0.294E-04 840.8061 215 -263.572534 0.213E-03 0.549799 0.169E-02 0.013015 0.293E-04 843.3215 216 -263.572532 0.212E-03 0.549778 0.168E-02 0.013014 0.291E-04 844.9907 217 -263.572537 0.211E-03 0.549809 0.167E-02 0.013015 0.290E-04 847.3734 218 -263.572513 0.212E-03 0.549627 0.167E-02 0.013012 0.291E-04 849.8011 220 -263.572513 0.211E-03 0.549644 0.167E-02 0.013012 0.288E-04 851.4124 221 -263.572515 0.210E-03 0.549649 0.166E-02 0.013012 0.287E-04 853.6790 224 -263.572484 0.210E-03 0.549450 0.166E-02 0.013007 0.287E-04 857.4985 226 -263.572488 0.210E-03 0.549467 0.166E-02 0.013008 0.287E-04 858.7537 227 -263.572503 0.210E-03 0.549560 0.166E-02 0.013010 0.287E-04 861.3879 228 -263.572489 0.209E-03 0.549476 0.165E-02 0.013008 0.287E-04 862.9173 229 -263.572482 0.208E-03 0.549424 0.164E-02 0.013007 0.285E-04 866.6004 231 -263.572477 0.207E-03 0.549392 0.163E-02 0.013006 0.283E-04 868.9357 232 -263.572479 0.206E-03 0.549403 0.162E-02 0.013007 0.282E-04 870.9750 234 -263.572481 0.204E-03 0.549416 0.161E-02 0.013007 0.280E-04 872.3842 235 -263.572478 0.203E-03 0.549396 0.160E-02 0.013006 0.278E-04 875.1132 237 -263.572388 0.196E-03 0.548753 0.155E-02 0.012993 0.268E-04 876.9777 239 -263.572379 0.195E-03 0.548682 0.154E-02 0.012992 0.267E-04 879.4769 242 -263.572350 0.194E-03 0.548391 0.154E-02 0.012989 0.265E-04 880.6354 244 -263.572372 0.193E-03 0.548562 0.153E-02 0.012992 0.263E-04 883.9538 247 -263.572372 0.191E-03 0.548625 0.151E-02 0.012991 0.261E-04 885.8557 248 -263.572354 0.191E-03 0.548497 0.151E-02 0.012988 0.261E-04 887.4021 250 -263.572341 0.189E-03 0.548351 0.150E-02 0.012988 0.258E-04 889.4444 251 -263.572314 0.190E-03 0.548156 0.150E-02 0.012984 0.260E-04 891.8030 253 -263.572303 0.189E-03 0.548121 0.150E-02 0.012981 0.259E-04 893.1466 254 -263.572309 0.189E-03 0.548170 0.149E-02 0.012982 0.258E-04 894.5056 255 -263.572282 0.190E-03 0.547949 0.150E-02 0.012979 0.259E-04 895.9893 257 -263.572303 0.189E-03 0.548134 0.150E-02 0.012981 0.258E-04 899.5323 258 -263.572308 0.188E-03 0.548146 0.149E-02 0.012982 0.257E-04 901.8384 259 -263.572298 0.188E-03 0.548067 0.149E-02 0.012981 0.257E-04 903.0911 260 -263.572301 0.187E-03 0.548110 0.148E-02 0.012981 0.256E-04 906.0592 263 -263.572332 0.186E-03 0.548397 0.148E-02 0.012985 0.254E-04 908.8871 264 -263.572302 0.187E-03 0.548126 0.149E-02 0.012981 0.254E-04 910.3343 265 -263.572291 0.186E-03 0.548035 0.149E-02 0.012980 0.253E-04 911.4205 266 -263.572301 0.186E-03 0.548149 0.148E-02 0.012981 0.252E-04 913.6555 268 -263.572329 0.186E-03 0.548358 0.148E-02 0.012984 0.252E-04 916.0733 270 -263.572310 0.185E-03 0.548203 0.147E-02 0.012982 0.250E-04 918.7896 272 -263.572325 0.184E-03 0.548301 0.147E-02 0.012984 0.249E-04 922.4309 275 -263.572298 0.183E-03 0.548108 0.146E-02 0.012980 0.249E-04 924.7134 276 -263.572290 0.183E-03 0.548029 0.146E-02 0.012980 0.248E-04 925.7987 277 -263.572290 0.182E-03 0.548012 0.145E-02 0.012980 0.247E-04 927.2634 279 -263.572274 0.182E-03 0.547886 0.145E-02 0.012978 0.246E-04 930.2204 281 -263.572258 0.179E-03 0.547785 0.143E-02 0.012975 0.242E-04 932.8726 284 -263.572260 0.177E-03 0.547822 0.141E-02 0.012975 0.239E-04 935.3946 286 -263.572257 0.176E-03 0.547857 0.141E-02 0.012974 0.239E-04 936.8649 287 -263.572246 0.176E-03 0.547776 0.141E-02 0.012973 0.238E-04 938.0892 288 -263.572256 0.176E-03 0.547894 0.141E-02 0.012973 0.238E-04 940.2409 290 -263.572272 0.175E-03 0.548044 0.140E-02 0.012975 0.236E-04 942.0566 292 -263.572295 0.175E-03 0.548267 0.141E-02 0.012977 0.236E-04 943.4362 293 -263.572302 0.175E-03 0.548308 0.141E-02 0.012979 0.235E-04 945.7251 294 -263.572295 0.174E-03 0.548234 0.141E-02 0.012978 0.234E-04 947.6859 296 -263.572283 0.173E-03 0.548168 0.140E-02 0.012976 0.233E-04 949.0649 297 -263.572279 0.173E-03 0.548134 0.139E-02 0.012975 0.233E-04 950.9420 298 -263.572278 0.172E-03 0.548135 0.139E-02 0.012975 0.232E-04 951.9878 299 -263.572281 0.172E-03 0.548171 0.139E-02 0.012975 0.231E-04 953.5959 300 -263.572290 0.171E-03 0.548232 0.138E-02 0.012976 0.231E-04 954.6969 302 -263.572304 0.170E-03 0.548282 0.136E-02 0.012979 0.229E-04 957.3756 305 -263.572305 0.168E-03 0.548308 0.135E-02 0.012979 0.228E-04 959.5264 306 -263.572298 0.168E-03 0.548252 0.135E-02 0.012979 0.227E-04 961.5518 307 -263.572313 0.168E-03 0.548353 0.135E-02 0.012981 0.228E-04 963.9568 308 -263.572299 0.168E-03 0.548238 0.135E-02 0.012979 0.228E-04 965.0712 310 -263.572283 0.168E-03 0.548082 0.135E-02 0.012978 0.226E-04 967.0233 311 -263.572282 0.167E-03 0.548060 0.134E-02 0.012978 0.226E-04 970.8931 314 -263.572287 0.166E-03 0.548060 0.133E-02 0.012979 0.224E-04 972.5141 316 -263.572285 0.166E-03 0.548056 0.133E-02 0.012979 0.224E-04 974.2102 317 -263.572288 0.165E-03 0.548088 0.133E-02 0.012979 0.224E-04 976.8542 319 -263.572281 0.164E-03 0.548028 0.132E-02 0.012978 0.222E-04 979.0147 322 -263.572244 0.163E-03 0.547803 0.131E-02 0.012972 0.220E-04 981.9059 323 -263.572246 0.162E-03 0.547782 0.130E-02 0.012973 0.220E-04 983.0669 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.296907082835917E-002 ------- .. >>>>> [ RES MEM : 4.227791 GB ] [ VIRT MEM : 14.008720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3677.387377 s ] [ CPU TIME: 231204.656262 s ] <<<<< .. * Number of generators 655357 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.227791 GB ] [ VIRT MEM : 14.008720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3677.400049 s ] [ CPU TIME: 231204.668811 s ] <<<<< .. * Number of selectors 655357 * pt2_n_tasks_max 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9069814841260192 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.49041525 # PT2 -0.08180219 0.00016216 # rPT2 -0.08075488 0.00016009 # # E+PT2 -263.57221744 0.00016216 # E+rPT2 -263.57117013 0.00016009 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 5.043695119825456E-003 E = -263.490415247482 Variance = 0.547538438691294 +/- 1.297588832333581E-003 PT norm = 0.113881828350089 +/- 9.633725345532703E-005 PT2 = -8.180219427338400E-002 +/- 1.621634193928905E-004 rPT2 = -8.075487853394177E-002 +/- 1.600872366816499E-004 E+PT2 = -263.572217441755 +/- 1.621634193928905E-004 E+rPT2 = -263.571170126015 +/- 1.600872366816499E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.21588626964 Vee = 296.365932260888 Vecp = 0.000000000000000E+000 T = 263.277494590616 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0920 -263.60148249 -0.1042 -263.60339092 -0.1185 -263.60245961 -0.1349 -263.60346699 -0.1577 -263.60169602 -0.1865 -263.60039975 -0.2214 -263.59978702 =========== =================== * Number of unique alpha determinants 129161 * Number of unique beta determinants 129150 .. >>>>> [ RES MEM : 4.772778 GB ] [ VIRT MEM : 14.632900 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3985.850140 s ] [ CPU TIME: 231836.146442 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) 2.514038629829884 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4904152475 0.005044 0.247E-02 1 -263.5042399927 0.004878 0.582E-04 2 -263.5044153334 0.004822 0.584E-05 3 -263.5044342746 0.004833 0.103E-05 4 -263.5044379436 0.004832 0.191E-06 5 -263.5044385840 0.004829 0.312E-07 6 -263.5044386936 0.004828 0.531E-08 7 -263.5044387122 0.004827 0.851E-09 8 -263.5044387152 0.004826 0.150E-09 9 -263.5044387157 0.004825 0.296E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 6.047565 GB ] [ VIRT MEM : 16.179749 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7060.709885 s ] [ CPU TIME: 236070.528935 s ] <<<<< .. .. >>>>> [ RES MEM : 4.778000 GB ] [ VIRT MEM : 14.615772 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7060.816241 s ] [ CPU TIME: 236084.141062 s ] <<<<< .. * Energy of state 1 -263.5044387156686 * S^2 of state 1 0.4825479548542940E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.762096 GB ] [ VIRT MEM : 14.615772 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7070.939611 s ] [ CPU TIME: 236275.065612 s ] <<<<< .. * Number of generators 1310716 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.704544 GB ] [ VIRT MEM : 14.549805 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7071.632829 s ] [ CPU TIME: 236351.091516 s ] <<<<< .. * Number of selectors 1310716 * pt2_n_tasks_max 132 * PT2 Energy denominator -263.5044387156686 .. >>>>> [ RES MEM : 4.821903 GB ] [ VIRT MEM : 14.667484 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7072.119809 s ] [ CPU TIME: 236408.552652 s ] <<<<< .. * Number of generators 1310716 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.821903 GB ] [ VIRT MEM : 14.667484 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7072.136751 s ] [ CPU TIME: 236408.569472 s ] <<<<< .. * Number of selectors 1310716 * pt2_n_tasks_max 132 * Number of tasks 1453681 * Number of fragmented tasks 9638 * Number of threads for PT2 128 * Memory (Gb) 25.16199166074395 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.574349 0.191E-02 0.479177 0.135E-01 0.010777 0.297E-03 406.1730 4 -263.574103 0.136E-02 0.477907 0.959E-02 0.010725 0.213E-03 472.6672 5 -263.573731 0.109E-02 0.472492 0.921E-02 0.010733 0.158E-03 531.0140 6 -263.574128 0.977E-03 0.475358 0.805E-02 0.010796 0.144E-03 596.0982 7 -263.575152 0.134E-02 0.484513 0.117E-01 0.010915 0.172E-03 640.5023 8 -263.574780 0.121E-02 0.482045 0.102E-01 0.010857 0.162E-03 695.2607 9 -263.575393 0.124E-02 0.487077 0.104E-01 0.010940 0.167E-03 744.8020 10 -263.574811 0.125E-02 0.482481 0.104E-01 0.010861 0.166E-03 758.4295 11 -263.575541 0.135E-02 0.490618 0.125E-01 0.010918 0.160E-03 767.7002 12 -263.575598 0.124E-02 0.491212 0.113E-01 0.010926 0.148E-03 799.3737 13 -263.575420 0.115E-02 0.489737 0.105E-01 0.010898 0.139E-03 811.5236 14 -263.575834 0.114E-02 0.492792 0.102E-01 0.010957 0.140E-03 843.0625 15 -263.575850 0.106E-02 0.492465 0.946E-02 0.010966 0.131E-03 866.3896 16 -263.576149 0.104E-02 0.494170 0.900E-02 0.011018 0.134E-03 870.0706 17 -263.576246 0.981E-03 0.495004 0.848E-02 0.011028 0.126E-03 879.9656 18 -263.576192 0.923E-03 0.494318 0.803E-02 0.011026 0.119E-03 904.5367 19 -263.576284 0.877E-03 0.495569 0.769E-02 0.011031 0.112E-03 935.2207 20 -263.576278 0.822E-03 0.495392 0.720E-02 0.011032 0.105E-03 969.2909 21 -263.576409 0.793E-03 0.496238 0.690E-02 0.011054 0.103E-03 974.6211 22 -263.576376 0.756E-03 0.496292 0.658E-02 0.011043 0.985E-04 987.8602 23 -263.576169 0.750E-03 0.494624 0.653E-02 0.011016 0.966E-04 997.3319 24 -263.576145 0.718E-03 0.494796 0.625E-02 0.011006 0.930E-04 1017.4772 25 -263.576108 0.690E-03 0.494473 0.600E-02 0.011001 0.893E-04 1028.6950 26 -263.576368 0.718E-03 0.496593 0.614E-02 0.011031 0.926E-04 1035.7281 27 -263.576400 0.691E-03 0.496586 0.591E-02 0.011041 0.896E-04 1066.3518 28 -263.576416 0.666E-03 0.496782 0.570E-02 0.011041 0.863E-04 1090.7093 29 -263.576349 0.643E-03 0.496097 0.547E-02 0.011035 0.838E-04 1113.5062 30 -263.576459 0.631E-03 0.496664 0.532E-02 0.011055 0.834E-04 1138.4610 31 -263.576351 0.620E-03 0.495958 0.519E-02 0.011037 0.827E-04 1148.0188 32 -263.576364 0.600E-03 0.496097 0.503E-02 0.011038 0.801E-04 1166.5236 33 -263.576182 0.607E-03 0.494678 0.497E-02 0.011014 0.828E-04 1176.0609 34 -263.576096 0.595E-03 0.494106 0.485E-02 0.011000 0.816E-04 1201.5685 35 -263.576033 0.582E-03 0.493525 0.477E-02 0.010994 0.793E-04 1210.0290 36 -263.576153 0.578E-03 0.494620 0.476E-02 0.011006 0.780E-04 1219.3542 37 -263.576098 0.566E-03 0.493788 0.469E-02 0.011006 0.757E-04 1227.2420 38 -263.576056 0.552E-03 0.493537 0.457E-02 0.010998 0.741E-04 1233.2783 39 -263.575910 0.552E-03 0.492149 0.458E-02 0.010982 0.740E-04 1244.0317 40 -263.575860 0.541E-03 0.491718 0.449E-02 0.010976 0.724E-04 1259.5988 41 -263.575740 0.547E-03 0.490971 0.452E-02 0.010955 0.738E-04 1266.5562 42 -263.575670 0.539E-03 0.490422 0.445E-02 0.010945 0.727E-04 1283.9162 43 -263.575736 0.532E-03 0.490854 0.438E-02 0.010955 0.719E-04 1301.6262 44 -263.575563 0.548E-03 0.489584 0.447E-02 0.010931 0.745E-04 1306.9600 45 -263.575664 0.543E-03 0.490574 0.445E-02 0.010940 0.733E-04 1316.6745 46 -263.575541 0.545E-03 0.489550 0.448E-02 0.010924 0.734E-04 1318.5509 47 -263.575623 0.540E-03 0.490065 0.441E-02 0.010937 0.730E-04 1331.1971 48 -263.575556 0.532E-03 0.489514 0.436E-02 0.010929 0.719E-04 1339.2343 49 -263.575440 0.534E-03 0.488489 0.439E-02 0.010916 0.716E-04 1345.4411 50 -263.575459 0.524E-03 0.488632 0.430E-02 0.010919 0.702E-04 1353.3962 51 -263.575378 0.516E-03 0.487756 0.426E-02 0.010913 0.687E-04 1363.2244 52 -263.575368 0.506E-03 0.487650 0.418E-02 0.010913 0.674E-04 1367.9241 53 -263.575421 0.499E-03 0.488285 0.415E-02 0.010916 0.662E-04 1374.6897 54 -263.575377 0.494E-03 0.487700 0.412E-02 0.010915 0.651E-04 1380.3912 55 -263.575428 0.487E-03 0.488051 0.406E-02 0.010923 0.644E-04 1387.2867 56 -263.575420 0.479E-03 0.488051 0.398E-02 0.010920 0.633E-04 1390.5891 58 -263.575460 0.477E-03 0.488681 0.395E-02 0.010920 0.632E-04 1399.1919 59 -263.575427 0.470E-03 0.488504 0.389E-02 0.010914 0.624E-04 1400.8719 60 -263.575450 0.462E-03 0.488740 0.383E-02 0.010916 0.614E-04 1406.4299 61 -263.575534 0.463E-03 0.489501 0.384E-02 0.010926 0.611E-04 1411.4157 62 -263.575541 0.455E-03 0.489556 0.378E-02 0.010926 0.601E-04 1417.6941 63 -263.575517 0.448E-03 0.489387 0.372E-02 0.010923 0.593E-04 1428.0703 65 -263.575546 0.438E-03 0.489733 0.364E-02 0.010924 0.581E-04 1431.8439 67 -263.575634 0.439E-03 0.490459 0.363E-02 0.010935 0.582E-04 1436.4743 68 -263.575701 0.437E-03 0.490713 0.359E-02 0.010950 0.591E-04 1442.0107 69 -263.575667 0.432E-03 0.490387 0.355E-02 0.010946 0.583E-04 1449.9145 70 -263.575677 0.426E-03 0.490674 0.351E-02 0.010944 0.575E-04 1453.6059 71 -263.575701 0.420E-03 0.490897 0.348E-02 0.010947 0.563E-04 1462.8113 73 -263.575800 0.418E-03 0.491820 0.348E-02 0.010958 0.556E-04 1467.5738 74 -263.575895 0.423E-03 0.492568 0.351E-02 0.010969 0.561E-04 1474.3470 75 -263.575815 0.425E-03 0.491867 0.354E-02 0.010960 0.561E-04 1478.8081 76 -263.575867 0.424E-03 0.492276 0.353E-02 0.010967 0.558E-04 1483.2563 77 -263.575897 0.420E-03 0.492424 0.348E-02 0.010972 0.554E-04 1492.2559 78 -263.575898 0.414E-03 0.492603 0.344E-02 0.010969 0.547E-04 1498.9022 79 -263.575913 0.409E-03 0.492699 0.340E-02 0.010971 0.541E-04 1500.2850 80 -263.575939 0.405E-03 0.492939 0.336E-02 0.010974 0.534E-04 1510.5264 81 -263.575927 0.400E-03 0.492805 0.333E-02 0.010973 0.528E-04 1512.6580 82 -263.575953 0.396E-03 0.493026 0.329E-02 0.010977 0.523E-04 1518.2489 83 -263.575948 0.391E-03 0.493030 0.325E-02 0.010975 0.516E-04 1520.6343 84 -263.575935 0.384E-03 0.492780 0.318E-02 0.010977 0.509E-04 1528.0756 85 -263.575892 0.382E-03 0.492343 0.318E-02 0.010972 0.504E-04 1531.5090 86 -263.575859 0.379E-03 0.492000 0.316E-02 0.010969 0.499E-04 1541.8893 87 -263.575880 0.375E-03 0.492079 0.312E-02 0.010974 0.496E-04 1548.4384 89 -263.575922 0.368E-03 0.492363 0.306E-02 0.010980 0.486E-04 1558.8038 91 -263.575920 0.359E-03 0.492382 0.297E-02 0.010980 0.479E-04 1567.4239 92 -263.575922 0.355E-03 0.492389 0.294E-02 0.010979 0.474E-04 1571.0472 93 -263.575921 0.352E-03 0.492396 0.290E-02 0.010979 0.469E-04 1576.8364 94 -263.575958 0.350E-03 0.492567 0.288E-02 0.010986 0.469E-04 1578.3964 95 -263.575941 0.346E-03 0.492402 0.285E-02 0.010984 0.465E-04 1581.8626 96 -263.575913 0.344E-03 0.492221 0.283E-02 0.010980 0.462E-04 1588.1791 97 -263.575893 0.341E-03 0.492110 0.280E-02 0.010976 0.459E-04 1595.0024 98 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0.265E-02 0.010956 0.432E-04 1671.1390 116 -263.575791 0.321E-03 0.491439 0.264E-02 0.010960 0.430E-04 1672.2932 118 -263.575923 0.330E-03 0.492469 0.271E-02 0.010977 0.442E-04 1677.4456 120 -263.575906 0.325E-03 0.492399 0.267E-02 0.010974 0.435E-04 1687.5333 122 -263.575931 0.327E-03 0.492540 0.268E-02 0.010978 0.437E-04 1693.6854 123 -263.575951 0.325E-03 0.492639 0.266E-02 0.010981 0.435E-04 1701.3320 124 -263.575942 0.321E-03 0.492666 0.263E-02 0.010978 0.429E-04 1711.3879 125 -263.575907 0.320E-03 0.492385 0.262E-02 0.010974 0.428E-04 1716.8907 126 -263.575877 0.319E-03 0.492146 0.261E-02 0.010970 0.426E-04 1725.6709 127 -263.575922 0.320E-03 0.492530 0.262E-02 0.010975 0.427E-04 1727.0155 128 -263.575933 0.318E-03 0.492600 0.260E-02 0.010977 0.424E-04 1733.2787 129 -263.575966 0.317E-03 0.492804 0.259E-02 0.010982 0.424E-04 1734.6533 131 -263.576034 0.316E-03 0.493412 0.258E-02 0.010990 0.421E-04 1742.5543 134 -263.575972 0.310E-03 0.492981 0.254E-02 0.010981 0.413E-04 1748.6122 135 -263.575939 0.310E-03 0.492736 0.254E-02 0.010976 0.413E-04 1751.2405 136 -263.575905 0.309E-03 0.492513 0.253E-02 0.010971 0.413E-04 1755.8309 137 -263.575895 0.307E-03 0.492471 0.251E-02 0.010969 0.411E-04 1764.0736 138 -263.575874 0.306E-03 0.492328 0.249E-02 0.010966 0.409E-04 1768.8077 139 -263.575868 0.304E-03 0.492248 0.248E-02 0.010966 0.406E-04 1771.8478 141 -263.575884 0.299E-03 0.492420 0.245E-02 0.010967 0.400E-04 1776.4065 142 -263.575873 0.298E-03 0.492338 0.243E-02 0.010966 0.397E-04 1782.0767 143 -263.575941 0.296E-03 0.492876 0.241E-02 0.010975 0.395E-04 1788.1044 144 -263.575990 0.298E-03 0.493368 0.245E-02 0.010979 0.395E-04 1790.9488 145 -263.575991 0.296E-03 0.493346 0.243E-02 0.010980 0.393E-04 1792.5099 146 -263.576008 0.294E-03 0.493471 0.241E-02 0.010982 0.390E-04 1797.0030 147 -263.575948 0.298E-03 0.492996 0.245E-02 0.010974 0.396E-04 1802.8274 148 -263.575970 0.297E-03 0.493196 0.244E-02 0.010977 0.394E-04 1806.0892 149 -263.576014 0.298E-03 0.493486 0.244E-02 0.010984 0.398E-04 1814.7180 151 -263.575987 0.295E-03 0.493283 0.241E-02 0.010980 0.393E-04 1817.5861 152 -263.575996 0.293E-03 0.493355 0.239E-02 0.010981 0.393E-04 1825.8329 153 -263.575961 0.294E-03 0.493082 0.239E-02 0.010976 0.393E-04 1831.3341 154 -263.576000 0.294E-03 0.493466 0.240E-02 0.010980 0.393E-04 1838.1229 155 -263.575968 0.294E-03 0.493236 0.240E-02 0.010976 0.393E-04 1845.2553 156 -263.575973 0.292E-03 0.493260 0.238E-02 0.010977 0.391E-04 1848.2109 157 -263.576023 0.295E-03 0.493723 0.241E-02 0.010982 0.392E-04 1854.0161 159 -263.575994 0.292E-03 0.493473 0.240E-02 0.010979 0.388E-04 1860.5575 160 -263.576008 0.291E-03 0.493631 0.239E-02 0.010980 0.386E-04 1868.4523 163 -263.575986 0.286E-03 0.493415 0.235E-02 0.010977 0.378E-04 1876.0953 165 -263.575963 0.287E-03 0.493300 0.236E-02 0.010973 0.378E-04 1882.2100 167 -263.575950 0.283E-03 0.493244 0.233E-02 0.010971 0.374E-04 1887.1158 168 -263.575955 0.282E-03 0.493320 0.232E-02 0.010971 0.372E-04 1891.3978 169 -263.576001 0.281E-03 0.493556 0.230E-02 0.010979 0.372E-04 1896.5655 170 -263.575998 0.279E-03 0.493566 0.229E-02 0.010978 0.370E-04 1903.1550 171 -263.576035 0.280E-03 0.493847 0.229E-02 0.010983 0.371E-04 1908.4751 172 -263.576044 0.279E-03 0.493925 0.228E-02 0.010984 0.369E-04 1915.0034 173 -263.576043 0.277E-03 0.493910 0.227E-02 0.010984 0.367E-04 1916.0946 174 -263.576068 0.277E-03 0.494121 0.227E-02 0.010987 0.366E-04 1920.3053 175 -263.576072 0.275E-03 0.494172 0.225E-02 0.010988 0.364E-04 1927.0018 176 -263.576034 0.276E-03 0.493891 0.226E-02 0.010983 0.365E-04 1930.7262 177 -263.576027 0.275E-03 0.493827 0.225E-02 0.010982 0.363E-04 1936.1004 179 -263.576048 0.273E-03 0.494010 0.223E-02 0.010984 0.361E-04 1937.8342 181 -263.576016 0.271E-03 0.493761 0.221E-02 0.010980 0.359E-04 1943.6282 182 -263.576019 0.270E-03 0.493759 0.220E-02 0.010981 0.357E-04 1949.6072 184 -263.576041 0.267E-03 0.493923 0.218E-02 0.010983 0.354E-04 1950.9013 185 -263.576045 0.266E-03 0.493951 0.217E-02 0.010984 0.352E-04 1952.2214 186 -263.576043 0.265E-03 0.493955 0.216E-02 0.010984 0.350E-04 1955.4786 187 -263.576042 0.263E-03 0.493986 0.215E-02 0.010983 0.348E-04 1957.8733 188 -263.576040 0.261E-03 0.493905 0.213E-02 0.010984 0.347E-04 1962.5720 189 -263.576042 0.260E-03 0.493941 0.212E-02 0.010983 0.345E-04 1965.5027 190 -263.576055 0.259E-03 0.493990 0.211E-02 0.010986 0.344E-04 1971.3162 191 -263.576067 0.258E-03 0.494051 0.210E-02 0.010988 0.343E-04 1975.5575 192 -263.576073 0.257E-03 0.494097 0.209E-02 0.010989 0.341E-04 1978.6319 193 -263.576082 0.256E-03 0.494190 0.208E-02 0.010990 0.340E-04 1982.8189 194 -263.576130 0.259E-03 0.494556 0.210E-02 0.010996 0.344E-04 1987.8716 195 -263.576155 0.259E-03 0.494761 0.210E-02 0.010999 0.344E-04 1991.5619 197 -263.576129 0.257E-03 0.494583 0.208E-02 0.010996 0.341E-04 1996.6727 198 -263.576151 0.256E-03 0.494727 0.208E-02 0.010999 0.341E-04 2001.2026 201 -263.576209 0.256E-03 0.495235 0.208E-02 0.011005 0.339E-04 2005.6383 202 -263.576200 0.255E-03 0.495165 0.207E-02 0.011004 0.338E-04 2007.8183 203 -263.576217 0.254E-03 0.495344 0.207E-02 0.011006 0.336E-04 2013.0056 205 -263.576199 0.252E-03 0.495240 0.205E-02 0.011003 0.334E-04 2015.6121 206 -263.576196 0.251E-03 0.495245 0.204E-02 0.011002 0.332E-04 2017.5002 207 -263.576151 0.254E-03 0.494915 0.206E-02 0.010995 0.336E-04 2023.2315 208 -263.576131 0.253E-03 0.494752 0.206E-02 0.010993 0.336E-04 2026.1215 210 -263.576106 0.252E-03 0.494556 0.204E-02 0.010990 0.333E-04 2029.2515 212 -263.576092 0.250E-03 0.494456 0.203E-02 0.010988 0.331E-04 2031.1483 213 -263.576090 0.249E-03 0.494416 0.202E-02 0.010988 0.330E-04 2034.6875 214 -263.576080 0.248E-03 0.494315 0.201E-02 0.010987 0.328E-04 2037.3529 215 -263.576076 0.247E-03 0.494288 0.201E-02 0.010986 0.327E-04 2042.5547 216 -263.576091 0.246E-03 0.494403 0.200E-02 0.010988 0.326E-04 2047.3673 217 -263.576074 0.246E-03 0.494253 0.200E-02 0.010986 0.325E-04 2050.1370 218 -263.576093 0.245E-03 0.494391 0.198E-02 0.010989 0.324E-04 2055.6411 220 -263.576074 0.243E-03 0.494216 0.197E-02 0.010987 0.322E-04 2058.0844 221 -263.576053 0.243E-03 0.494060 0.197E-02 0.010984 0.322E-04 2062.4064 222 -263.576081 0.243E-03 0.494247 0.197E-02 0.010988 0.323E-04 2063.4363 223 -263.576082 0.242E-03 0.494246 0.196E-02 0.010988 0.321E-04 2065.5757 224 -263.576084 0.241E-03 0.494253 0.195E-02 0.010989 0.320E-04 2069.9872 226 -263.576077 0.239E-03 0.494158 0.193E-02 0.010988 0.317E-04 2074.8046 227 -263.576087 0.238E-03 0.494230 0.193E-02 0.010990 0.316E-04 2077.1751 228 -263.576067 0.238E-03 0.494053 0.193E-02 0.010988 0.315E-04 2082.2104 229 -263.576062 0.237E-03 0.494008 0.192E-02 0.010987 0.314E-04 2087.8522 230 -263.576067 0.236E-03 0.494046 0.191E-02 0.010988 0.313E-04 2090.3551 231 -263.576079 0.235E-03 0.494114 0.190E-02 0.010990 0.312E-04 2093.9083 232 -263.576044 0.236E-03 0.493906 0.190E-02 0.010984 0.313E-04 2101.4694 235 -263.576038 0.234E-03 0.493803 0.189E-02 0.010984 0.310E-04 2104.3188 236 -263.576040 0.233E-03 0.493805 0.188E-02 0.010985 0.309E-04 2107.0263 239 -263.576021 0.231E-03 0.493662 0.187E-02 0.010982 0.307E-04 2109.5138 240 -263.576040 0.231E-03 0.493746 0.186E-02 0.010986 0.308E-04 2110.7277 241 -263.576047 0.230E-03 0.493777 0.185E-02 0.010987 0.307E-04 2113.6372 242 -263.576031 0.230E-03 0.493628 0.185E-02 0.010985 0.306E-04 2116.7567 244 -263.576035 0.230E-03 0.493617 0.186E-02 0.010987 0.307E-04 2126.4064 247 -263.576060 0.229E-03 0.493852 0.185E-02 0.010989 0.304E-04 2128.5037 248 -263.576061 0.228E-03 0.493835 0.184E-02 0.010990 0.303E-04 2132.7711 250 -263.576046 0.227E-03 0.493734 0.183E-02 0.010987 0.302E-04 2135.0286 251 -263.576031 0.226E-03 0.493597 0.183E-02 0.010986 0.301E-04 2140.9624 253 -263.576023 0.226E-03 0.493555 0.182E-02 0.010984 0.300E-04 2143.2740 254 -263.576028 0.225E-03 0.493626 0.182E-02 0.010984 0.299E-04 2149.7458 257 -263.576024 0.222E-03 0.493594 0.180E-02 0.010984 0.296E-04 2154.0944 258 -263.576034 0.222E-03 0.493701 0.179E-02 0.010984 0.295E-04 2158.6349 259 -263.576030 0.221E-03 0.493665 0.179E-02 0.010984 0.294E-04 2162.0318 260 -263.576027 0.221E-03 0.493699 0.179E-02 0.010982 0.293E-04 2165.2195 262 -263.576018 0.219E-03 0.493571 0.178E-02 0.010982 0.291E-04 2166.9307 263 -263.576029 0.219E-03 0.493682 0.177E-02 0.010983 0.290E-04 2171.6301 264 -263.576035 0.218E-03 0.493728 0.177E-02 0.010984 0.289E-04 2175.9497 265 -263.576034 0.217E-03 0.493705 0.176E-02 0.010984 0.288E-04 2181.0231 267 -263.576007 0.216E-03 0.493453 0.176E-02 0.010981 0.287E-04 2184.1417 268 -263.576001 0.216E-03 0.493392 0.175E-02 0.010981 0.286E-04 2185.6941 269 -263.575999 0.215E-03 0.493393 0.174E-02 0.010980 0.285E-04 2188.1760 270 -263.575987 0.215E-03 0.493291 0.174E-02 0.010979 0.284E-04 2190.7439 271 -263.575964 0.215E-03 0.493116 0.174E-02 0.010976 0.285E-04 2194.8697 272 -263.575954 0.214E-03 0.493025 0.174E-02 0.010974 0.284E-04 2199.3345 275 -263.575968 0.213E-03 0.493138 0.173E-02 0.010976 0.282E-04 2204.6264 276 -263.575952 0.213E-03 0.493022 0.173E-02 0.010974 0.282E-04 2207.6864 277 -263.575946 0.212E-03 0.492977 0.172E-02 0.010973 0.281E-04 2210.7313 278 -263.575958 0.212E-03 0.493028 0.172E-02 0.010976 0.280E-04 2212.6743 279 -263.575967 0.211E-03 0.493044 0.171E-02 0.010978 0.280E-04 2214.7920 280 -263.575977 0.211E-03 0.493169 0.171E-02 0.010979 0.279E-04 2216.7262 281 -263.575975 0.210E-03 0.493164 0.171E-02 0.010978 0.278E-04 2219.9754 284 -263.575965 0.209E-03 0.493056 0.170E-02 0.010978 0.276E-04 2224.8780 285 -263.575946 0.209E-03 0.492884 0.170E-02 0.010975 0.276E-04 2226.5652 286 -263.575983 0.212E-03 0.493156 0.171E-02 0.010981 0.280E-04 2227.6625 287 -263.575972 0.211E-03 0.493039 0.171E-02 0.010980 0.279E-04 2229.7902 288 -263.575958 0.211E-03 0.492944 0.171E-02 0.010978 0.279E-04 2232.4815 289 -263.575957 0.210E-03 0.492933 0.170E-02 0.010978 0.278E-04 2235.5665 290 -263.575949 0.209E-03 0.492879 0.170E-02 0.010976 0.277E-04 2238.3034 292 -263.575937 0.208E-03 0.492768 0.169E-02 0.010975 0.276E-04 2241.8728 293 -263.575970 0.207E-03 0.492968 0.168E-02 0.010980 0.276E-04 2246.4472 294 -263.575955 0.207E-03 0.492869 0.167E-02 0.010978 0.276E-04 2249.9754 296 -263.575971 0.206E-03 0.493014 0.167E-02 0.010980 0.274E-04 2252.3211 297 -263.575974 0.206E-03 0.493053 0.166E-02 0.010980 0.273E-04 2256.3709 298 -263.575966 0.205E-03 0.492978 0.166E-02 0.010979 0.273E-04 2259.8273 299 -263.575963 0.205E-03 0.492925 0.165E-02 0.010979 0.272E-04 2261.8397 301 -263.575941 0.204E-03 0.492751 0.165E-02 0.010976 0.271E-04 2264.6925 302 -263.575948 0.204E-03 0.492808 0.165E-02 0.010977 0.270E-04 2267.0206 303 -263.575941 0.203E-03 0.492744 0.164E-02 0.010977 0.270E-04 2269.5533 305 -263.575952 0.203E-03 0.492794 0.163E-02 0.010979 0.269E-04 2273.6240 306 -263.575939 0.202E-03 0.492679 0.163E-02 0.010977 0.269E-04 2276.3854 307 -263.575956 0.202E-03 0.492808 0.163E-02 0.010980 0.269E-04 2279.6722 308 -263.575951 0.202E-03 0.492739 0.163E-02 0.010979 0.268E-04 2283.3420 310 -263.575958 0.201E-03 0.492775 0.162E-02 0.010980 0.267E-04 2288.5517 311 -263.575959 0.200E-03 0.492772 0.161E-02 0.010981 0.266E-04 2291.5961 312 -263.575953 0.199E-03 0.492734 0.161E-02 0.010980 0.265E-04 2294.9871 314 -263.575986 0.199E-03 0.493005 0.160E-02 0.010984 0.264E-04 2297.6640 316 -263.576001 0.198E-03 0.493108 0.159E-02 0.010987 0.263E-04 2301.3223 317 -263.575992 0.197E-03 0.493039 0.159E-02 0.010985 0.262E-04 2306.2090 318 -263.575999 0.197E-03 0.493073 0.159E-02 0.010987 0.262E-04 2308.6686 320 -263.576016 0.196E-03 0.493186 0.158E-02 0.010989 0.261E-04 2311.7532 322 -263.576016 0.195E-03 0.493193 0.157E-02 0.010989 0.259E-04 2316.0438 323 -263.576002 0.195E-03 0.493086 0.157E-02 0.010987 0.259E-04 2318.5286 325 -263.576009 0.194E-03 0.493152 0.156E-02 0.010988 0.258E-04 2321.5994 327 -263.575992 0.193E-03 0.493004 0.156E-02 0.010986 0.257E-04 2322.9513 328 -263.576002 0.193E-03 0.493133 0.156E-02 0.010986 0.256E-04 2326.5975 329 -263.576014 0.192E-03 0.493223 0.156E-02 0.010988 0.256E-04 2330.3052 330 -263.575993 0.193E-03 0.493069 0.156E-02 0.010985 0.256E-04 2332.5684 331 -263.576004 0.193E-03 0.493120 0.155E-02 0.010987 0.256E-04 2336.6501 332 -263.575999 0.192E-03 0.493085 0.155E-02 0.010986 0.256E-04 2339.0328 335 -263.576005 0.190E-03 0.493116 0.153E-02 0.010987 0.253E-04 2341.3485 338 -263.575996 0.189E-03 0.493022 0.152E-02 0.010986 0.252E-04 2342.7280 340 -263.576001 0.188E-03 0.493059 0.151E-02 0.010987 0.250E-04 2347.2254 342 -263.576042 0.189E-03 0.493385 0.152E-02 0.010992 0.252E-04 2348.9832 343 -263.576042 0.188E-03 0.493381 0.151E-02 0.010993 0.251E-04 2351.3799 345 -263.576046 0.187E-03 0.493409 0.151E-02 0.010993 0.250E-04 2352.8484 346 -263.576050 0.187E-03 0.493434 0.150E-02 0.010994 0.249E-04 2358.0571 347 -263.576079 0.189E-03 0.493640 0.151E-02 0.010998 0.252E-04 2359.5315 349 -263.576113 0.189E-03 0.493908 0.152E-02 0.011002 0.253E-04 2361.3291 350 -263.576106 0.189E-03 0.493861 0.151E-02 0.011001 0.253E-04 2365.2938 351 -263.576123 0.189E-03 0.493972 0.151E-02 0.011004 0.254E-04 2367.4693 352 -263.576122 0.189E-03 0.493962 0.151E-02 0.011004 0.253E-04 2370.5032 355 -263.576115 0.186E-03 0.493937 0.149E-02 0.011002 0.250E-04 2374.4879 356 -263.576112 0.186E-03 0.493924 0.148E-02 0.011002 0.250E-04 2377.9694 359 -263.576114 0.185E-03 0.493906 0.147E-02 0.011002 0.248E-04 2381.7889 360 -263.576101 0.185E-03 0.493801 0.147E-02 0.011001 0.248E-04 2384.2560 361 -263.576100 0.184E-03 0.493797 0.147E-02 0.011000 0.248E-04 2390.3401 364 -263.576100 0.183E-03 0.493827 0.147E-02 0.011000 0.246E-04 2394.0101 367 -263.576106 0.182E-03 0.493938 0.146E-02 0.010999 0.244E-04 2397.6085 369 -263.576088 0.182E-03 0.493796 0.145E-02 0.010997 0.244E-04 2400.1892 370 -263.576081 0.181E-03 0.493746 0.145E-02 0.010996 0.243E-04 2401.6007 371 -263.576085 0.181E-03 0.493800 0.145E-02 0.010996 0.243E-04 2406.8774 372 -263.576079 0.180E-03 0.493730 0.144E-02 0.010996 0.242E-04 2408.4083 373 -263.576079 0.180E-03 0.493746 0.144E-02 0.010996 0.241E-04 2409.8897 374 -263.576091 0.180E-03 0.493802 0.144E-02 0.010998 0.243E-04 2416.8449 378 -263.576085 0.181E-03 0.493751 0.144E-02 0.010997 0.244E-04 2419.4002 379 -263.576092 0.181E-03 0.493788 0.144E-02 0.010998 0.244E-04 2422.1349 380 -263.576092 0.180E-03 0.493813 0.143E-02 0.010998 0.243E-04 2425.3473 381 -263.576095 0.180E-03 0.493826 0.143E-02 0.010999 0.242E-04 2427.0001 382 -263.576096 0.179E-03 0.493821 0.143E-02 0.010999 0.242E-04 2428.6812 383 -263.576094 0.179E-03 0.493838 0.142E-02 0.010998 0.241E-04 2431.2785 384 -263.576084 0.179E-03 0.493757 0.142E-02 0.010997 0.241E-04 2433.2997 385 -263.576104 0.179E-03 0.493892 0.142E-02 0.011000 0.242E-04 2435.4774 386 -263.576106 0.179E-03 0.493906 0.142E-02 0.011000 0.242E-04 2438.0201 387 -263.576089 0.179E-03 0.493775 0.142E-02 0.010998 0.242E-04 2440.9932 388 -263.576076 0.179E-03 0.493670 0.142E-02 0.010996 0.242E-04 2444.8158 390 -263.576077 0.178E-03 0.493668 0.142E-02 0.010997 0.241E-04 2447.0163 392 -263.576095 0.178E-03 0.493806 0.141E-02 0.010999 0.241E-04 2450.4156 394 -263.576096 0.177E-03 0.493812 0.141E-02 0.010999 0.240E-04 2454.3321 395 -263.576095 0.177E-03 0.493790 0.141E-02 0.010999 0.239E-04 2457.7761 397 -263.576143 0.179E-03 0.494163 0.142E-02 0.011006 0.242E-04 2459.0260 399 -263.576161 0.179E-03 0.494299 0.142E-02 0.011008 0.242E-04 2461.3215 401 -263.576183 0.179E-03 0.494486 0.142E-02 0.011011 0.242E-04 2463.1842 402 -263.576181 0.178E-03 0.494469 0.141E-02 0.011011 0.241E-04 2465.3420 403 -263.576188 0.178E-03 0.494521 0.141E-02 0.011012 0.241E-04 2469.1208 405 -263.576177 0.177E-03 0.494446 0.140E-02 0.011010 0.240E-04 2472.1119 406 -263.576173 0.177E-03 0.494421 0.140E-02 0.011010 0.239E-04 2474.3251 407 -263.576176 0.176E-03 0.494430 0.140E-02 0.011010 0.239E-04 2475.7938 409 -263.576153 0.176E-03 0.494228 0.140E-02 0.011008 0.238E-04 2476.9998 410 -263.576146 0.176E-03 0.494170 0.140E-02 0.011007 0.238E-04 2478.7611 411 -263.576148 0.176E-03 0.494173 0.139E-02 0.011007 0.237E-04 2480.7117 413 -263.576161 0.175E-03 0.494286 0.139E-02 0.011009 0.237E-04 2482.9617 414 -263.576177 0.175E-03 0.494430 0.140E-02 0.011011 0.237E-04 2485.0268 417 -263.576175 0.174E-03 0.494401 0.139E-02 0.011011 0.235E-04 2486.3280 418 -263.576166 0.174E-03 0.494356 0.138E-02 0.011009 0.235E-04 2489.3629 420 -263.576153 0.174E-03 0.494243 0.138E-02 0.011008 0.235E-04 2491.9282 421 -263.576157 0.173E-03 0.494301 0.138E-02 0.011008 0.234E-04 2495.6653 422 -263.576146 0.173E-03 0.494227 0.138E-02 0.011006 0.234E-04 2498.3129 423 -263.576134 0.173E-03 0.494133 0.138E-02 0.011004 0.234E-04 2500.2960 424 -263.576134 0.173E-03 0.494123 0.137E-02 0.011005 0.234E-04 2502.0797 427 -263.576143 0.172E-03 0.494239 0.137E-02 0.011005 0.233E-04 2504.4241 428 -263.576143 0.172E-03 0.494217 0.137E-02 0.011005 0.232E-04 2505.8720 430 -263.576144 0.171E-03 0.494216 0.136E-02 0.011006 0.231E-04 2509.3754 431 -263.576142 0.171E-03 0.494190 0.136E-02 0.011006 0.231E-04 2510.4023 432 -263.576133 0.171E-03 0.494115 0.136E-02 0.011004 0.230E-04 2513.9039 436 -263.576112 0.170E-03 0.493948 0.136E-02 0.011002 0.230E-04 2515.8871 437 -263.576108 0.170E-03 0.493923 0.135E-02 0.011001 0.229E-04 2517.2919 438 -263.576091 0.170E-03 0.493796 0.136E-02 0.010999 0.230E-04 2519.3830 439 -263.576101 0.170E-03 0.493870 0.136E-02 0.011000 0.230E-04 2521.0439 440 -263.576099 0.170E-03 0.493853 0.135E-02 0.011000 0.229E-04 2523.2904 441 -263.576106 0.170E-03 0.493922 0.135E-02 0.011001 0.229E-04 2526.1335 442 -263.576093 0.170E-03 0.493825 0.135E-02 0.010999 0.229E-04 2528.2260 444 -263.576101 0.169E-03 0.493890 0.135E-02 0.011000 0.228E-04 2529.6704 445 -263.576091 0.169E-03 0.493805 0.135E-02 0.010998 0.228E-04 2532.6664 448 -263.576074 0.169E-03 0.493677 0.135E-02 0.010996 0.228E-04 2536.6528 452 -263.576094 0.163E-03 0.493839 0.131E-02 0.010999 0.220E-04 2538.6827 453 -263.576090 0.163E-03 0.493798 0.131E-02 0.010998 0.219E-04 2539.8029 454 -263.576095 0.163E-03 0.493823 0.130E-02 0.010999 0.219E-04 2542.5668 455 -263.576093 0.162E-03 0.493800 0.130E-02 0.010999 0.218E-04 2544.8787 456 -263.576097 0.162E-03 0.493848 0.130E-02 0.010999 0.218E-04 2546.5877 459 -263.576085 0.162E-03 0.493749 0.129E-02 0.010998 0.217E-04 2548.9190 460 -263.576081 0.161E-03 0.493714 0.129E-02 0.010997 0.217E-04 2550.4308 462 -263.576093 0.161E-03 0.493825 0.129E-02 0.010999 0.217E-04 2552.4362 463 -263.576096 0.161E-03 0.493857 0.129E-02 0.010999 0.217E-04 2553.6542 466 -263.576089 0.162E-03 0.493760 0.129E-02 0.010999 0.217E-04 2554.9055 467 -263.576083 0.161E-03 0.493716 0.129E-02 0.010998 0.217E-04 2556.8106 468 -263.576075 0.161E-03 0.493647 0.129E-02 0.010997 0.217E-04 2557.8813 471 -263.576078 0.160E-03 0.493674 0.128E-02 0.010997 0.215E-04 2559.3326 472 -263.576088 0.160E-03 0.493748 0.128E-02 0.010999 0.215E-04 2560.7005 473 -263.576071 0.161E-03 0.493614 0.128E-02 0.010996 0.216E-04 2563.3118 474 -263.576078 0.161E-03 0.493676 0.128E-02 0.010997 0.216E-04 2564.9859 476 -263.576081 0.160E-03 0.493698 0.128E-02 0.010998 0.215E-04 2566.6881 479 -263.576093 0.160E-03 0.493789 0.128E-02 0.010999 0.215E-04 2571.5310 481 -263.576097 0.159E-03 0.493842 0.127E-02 0.010999 0.214E-04 2573.6100 482 -263.576107 0.159E-03 0.493924 0.127E-02 0.011001 0.214E-04 2575.5181 483 -263.576100 0.159E-03 0.493871 0.127E-02 0.011000 0.214E-04 2577.7178 484 -263.576102 0.159E-03 0.493886 0.127E-02 0.011000 0.213E-04 2579.5573 485 -263.576094 0.158E-03 0.493836 0.127E-02 0.010999 0.213E-04 2580.8429 487 -263.576101 0.156E-03 0.493917 0.125E-02 0.010999 0.208E-04 2586.2908 489 -263.576104 0.155E-03 0.493956 0.125E-02 0.010999 0.208E-04 2588.7117 490 -263.576111 0.155E-03 0.493997 0.125E-02 0.011001 0.207E-04 2590.5245 492 -263.576119 0.155E-03 0.494071 0.124E-02 0.011001 0.207E-04 2594.1477 493 -263.576113 0.154E-03 0.494036 0.124E-02 0.011000 0.207E-04 2595.6906 495 -263.576117 0.154E-03 0.494048 0.124E-02 0.011001 0.206E-04 2598.1621 496 -263.576106 0.154E-03 0.493953 0.124E-02 0.011000 0.206E-04 2600.2246 497 -263.576105 0.154E-03 0.493940 0.123E-02 0.011000 0.205E-04 2602.6313 498 -263.576105 0.153E-03 0.493924 0.123E-02 0.011000 0.205E-04 2603.7723 502 -263.576097 0.152E-03 0.493840 0.122E-02 0.010999 0.204E-04 2606.0128 504 -263.576104 0.152E-03 0.493885 0.122E-02 0.011000 0.203E-04 2608.2705 507 -263.576113 0.151E-03 0.493952 0.122E-02 0.011002 0.203E-04 2611.7656 511 -263.576122 0.150E-03 0.494038 0.121E-02 0.011003 0.201E-04 2613.7384 513 -263.576111 0.150E-03 0.493961 0.120E-02 0.011001 0.201E-04 2619.3670 519 -263.576128 0.149E-03 0.494103 0.120E-02 0.011003 0.199E-04 2621.7457 521 -263.576130 0.149E-03 0.494144 0.119E-02 0.011003 0.199E-04 2623.3908 523 -263.576118 0.148E-03 0.494041 0.119E-02 0.011001 0.199E-04 2624.9662 525 -263.576128 0.148E-03 0.494096 0.119E-02 0.011003 0.198E-04 2627.5471 527 -263.576127 0.148E-03 0.494091 0.119E-02 0.011003 0.198E-04 2628.7013 528 -263.576125 0.148E-03 0.494070 0.119E-02 0.011003 0.197E-04 2630.7291 530 -263.576133 0.147E-03 0.494141 0.118E-02 0.011004 0.197E-04 2633.0512 531 -263.576133 0.147E-03 0.494144 0.118E-02 0.011004 0.197E-04 2639.9494 536 -263.576110 0.147E-03 0.493971 0.118E-02 0.011000 0.197E-04 2641.9456 538 -263.576107 0.147E-03 0.493951 0.118E-02 0.011000 0.196E-04 2643.1925 539 -263.576117 0.147E-03 0.494032 0.118E-02 0.011001 0.196E-04 2645.0956 540 -263.576118 0.146E-03 0.494032 0.118E-02 0.011001 0.196E-04 2646.2086 541 -263.576119 0.146E-03 0.494037 0.117E-02 0.011002 0.196E-04 2647.7248 542 -263.576116 0.146E-03 0.494025 0.117E-02 0.011001 0.195E-04 2648.9623 544 -263.576114 0.145E-03 0.494011 0.117E-02 0.011001 0.195E-04 2652.1440 545 -263.576113 0.145E-03 0.493994 0.117E-02 0.011001 0.194E-04 2655.3073 547 -263.576130 0.145E-03 0.494117 0.117E-02 0.011003 0.195E-04 2656.5930 548 -263.576127 0.145E-03 0.494092 0.116E-02 0.011003 0.194E-04 2658.9389 550 -263.576133 0.145E-03 0.494129 0.116E-02 0.011004 0.194E-04 2660.0573 552 -263.576120 0.144E-03 0.494034 0.116E-02 0.011002 0.193E-04 2662.8587 554 -263.576110 0.144E-03 0.493955 0.116E-02 0.011001 0.193E-04 2664.6133 555 -263.576108 0.144E-03 0.493942 0.116E-02 0.011000 0.193E-04 2665.7159 556 -263.576105 0.144E-03 0.493918 0.115E-02 0.011000 0.192E-04 2669.3898 558 -263.576097 0.144E-03 0.493846 0.115E-02 0.010999 0.192E-04 2671.9968 559 -263.576104 0.144E-03 0.493901 0.115E-02 0.011000 0.192E-04 2674.0849 561 -263.576106 0.143E-03 0.493918 0.115E-02 0.011000 0.191E-04 2676.7941 562 -263.576106 0.143E-03 0.493919 0.115E-02 0.011000 0.191E-04 2679.1574 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.099974622580393E-002 ------- .. >>>>> [ RES MEM : 5.244133 GB ] [ VIRT MEM : 15.119881 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9759.735468 s ] [ CPU TIME: 578383.959395 s ] <<<<< .. * Number of generators 1310716 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.244251 GB ] [ VIRT MEM : 15.119881 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9759.762619 s ] [ CPU TIME: 578383.986418 s ] <<<<< .. * Number of selectors 1310716 * pt2_n_tasks_max 132 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9187406004710661 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.50443872 # PT2 -0.07166319 0.00014262 # rPT2 -0.07088349 0.00014107 # # E+PT2 -263.57610191 0.00014262 # E+rPT2 -263.57532220 0.00014107 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 4.825479548542940E-003 E = -263.504438715669 Variance = 0.493886207530302 +/- 1.144347420097437E-003 PT norm = 0.104879674989027 +/- 9.100062826966796E-005 PT2 = -7.166318954446491E-002 +/- 1.426168699489580E-004 rPT2 = -7.088348915219127E-002 +/- 1.410651886722679E-004 E+PT2 = -263.576101905213 +/- 1.426168699489580E-004 E+rPT2 = -263.575322204821 +/- 1.410651886722679E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.22752566663 Vee = 296.337164472071 Vecp = 0.000000000000000E+000 T = 263.303878308236 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0808 -263.60513704 -0.0920 -263.60330863 -0.1042 -263.60373555 -0.1185 -263.60300439 -0.1349 -263.60356558 -0.1577 -263.60219817 -0.1865 -263.60103720 =========== =================== * Number of unique alpha determinants 220405 * Number of unique beta determinants 220336 .. >>>>> [ RES MEM : 5.128532 GB ] [ VIRT MEM : 14.989574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10641.766286 s ] [ CPU TIME: 579778.939159 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) 4.828909866511822 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.5044387157 0.004825 0.215E-02 1 -263.5170356012 0.004529 0.619E-04 2 -263.5172034897 0.004463 0.588E-05 3 -263.5172233564 0.004451 0.113E-05 4 -263.5172275308 0.004437 0.229E-06 5 -263.5172283500 0.004425 0.462E-07 6 -263.5172285183 0.004420 0.104E-07 7 -263.5172285549 0.004418 0.234E-08 8 -263.5172285626 0.004417 0.468E-09 9 -263.5172285641 0.004416 0.988E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.906609 GB ] [ VIRT MEM : 18.347054 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19419.357377 s ] [ CPU TIME: 590699.910034 s ] <<<<< .. .. >>>>> [ RES MEM : 5.367630 GB ] [ VIRT MEM : 15.220577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19419.587694 s ] [ CPU TIME: 590719.352708 s ] <<<<< .. * Energy of state 1 -263.5172285641335 * S^2 of state 1 0.4415879210133697E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 5.348740 GB ] [ VIRT MEM : 15.215092 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19439.884523 s ] [ CPU TIME: 590958.299595 s ] <<<<< .. * Number of generators 2621438 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.878162 GB ] [ VIRT MEM : 14.742722 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19441.469401 s ] [ CPU TIME: 591067.950890 s ] <<<<< .. * Number of selectors 2621438 * pt2_n_tasks_max 263 * PT2 Energy denominator -263.5172285641335 .. >>>>> [ RES MEM : 5.185345 GB ] [ VIRT MEM : 15.050636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19442.614414 s ] [ CPU TIME: 591165.605679 s ] <<<<< .. * Number of generators 2621438 * Number of comb teeth 100 .. >>>>> [ RES MEM : 5.185345 GB ] [ VIRT MEM : 15.050636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19442.648412 s ] [ CPU TIME: 591165.639552 s ] <<<<< .. * Number of selectors 2621438 * pt2_n_tasks_max 263 * Number of tasks 2874166 * Number of fragmented tasks 10443 * Number of threads for PT2 128 * Memory (Gb) 50.31359925962985 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.578621 0.206E-02 0.437225 0.165E-01 0.009121 0.254E-03 2067.2539 4 -263.580880 0.288E-02 0.456250 0.241E-01 0.009396 0.348E-03 2435.6251 5 -263.580579 0.218E-02 0.449948 0.192E-01 0.009426 0.266E-03 2733.0427 6 -263.581908 0.224E-02 0.460641 0.191E-01 0.009598 0.281E-03 3063.2915 7 -263.581483 0.193E-02 0.458027 0.163E-01 0.009535 0.243E-03 3265.2912 8 -263.581591 0.168E-02 0.458548 0.143E-01 0.009552 0.210E-03 3569.0928 9 -263.580643 0.177E-02 0.451498 0.146E-01 0.009422 0.227E-03 3845.8620 10 -263.581105 0.165E-02 0.453856 0.132E-01 0.009508 0.222E-03 3899.7587 11 -263.580882 0.151E-02 0.452201 0.120E-01 0.009473 0.203E-03 3970.1482 12 -263.580627 0.141E-02 0.449526 0.114E-01 0.009450 0.188E-03 4105.8741 13 -263.580144 0.138E-02 0.446116 0.110E-01 0.009380 0.185E-03 4161.8294 14 -263.580293 0.128E-02 0.447324 0.103E-01 0.009395 0.172E-03 4338.3559 15 -263.580460 0.120E-02 0.448670 0.963E-02 0.009417 0.161E-03 4476.4404 16 -263.580211 0.115E-02 0.447211 0.912E-02 0.009375 0.156E-03 4500.6384 17 -263.579997 0.110E-02 0.445249 0.879E-02 0.009351 0.149E-03 4545.7760 18 -263.579806 0.105E-02 0.443550 0.833E-02 0.009329 0.143E-03 4635.1188 19 -263.579688 0.100E-02 0.442652 0.793E-02 0.009310 0.136E-03 4833.6240 20 -263.579748 0.958E-03 0.443180 0.763E-02 0.009317 0.130E-03 5009.9048 21 -263.579645 0.916E-03 0.442474 0.728E-02 0.009302 0.125E-03 5040.0624 22 -263.579384 0.912E-03 0.440343 0.727E-02 0.009269 0.124E-03 5100.5116 23 -263.579073 0.931E-03 0.438257 0.730E-02 0.009220 0.128E-03 5150.7806 24 -263.579066 0.891E-03 0.438098 0.699E-02 0.009220 0.123E-03 5226.0534 25 -263.579371 0.908E-03 0.440552 0.715E-02 0.009261 0.125E-03 5275.4092 26 -263.579445 0.877E-03 0.441051 0.689E-02 0.009271 0.120E-03 5306.7836 27 -263.579319 0.853E-03 0.439897 0.673E-02 0.009260 0.116E-03 5470.7652 28 -263.579557 0.856E-03 0.441853 0.677E-02 0.009287 0.115E-03 5616.5159 29 -263.579471 0.830E-03 0.441167 0.656E-02 0.009276 0.112E-03 5726.4327 30 -263.579603 0.812E-03 0.442057 0.639E-02 0.009296 0.110E-03 5840.9410 31 -263.579449 0.799E-03 0.440707 0.631E-02 0.009278 0.108E-03 5885.0238 32 -263.579540 0.779E-03 0.441246 0.613E-02 0.009293 0.106E-03 5976.6972 33 -263.579378 0.772E-03 0.440260 0.602E-02 0.009265 0.106E-03 6022.8139 34 -263.579598 0.781E-03 0.442282 0.613E-02 0.009290 0.106E-03 6160.2402 35 -263.579668 0.762E-03 0.443005 0.600E-02 0.009295 0.104E-03 6207.4944 36 -263.579895 0.777E-03 0.444920 0.614E-02 0.009322 0.105E-03 6258.1675 37 -263.579953 0.758E-03 0.444989 0.597E-02 0.009337 0.103E-03 6300.1440 38 -263.579730 0.770E-03 0.442955 0.615E-02 0.009313 0.103E-03 6328.0416 39 -263.579577 0.766E-03 0.441824 0.609E-02 0.009292 0.102E-03 6377.3702 40 -263.579562 0.746E-03 0.441708 0.596E-02 0.009290 0.998E-04 6430.5466 41 -263.579581 0.728E-03 0.441756 0.581E-02 0.009294 0.974E-04 6504.5612 42 -263.579679 0.717E-03 0.442451 0.571E-02 0.009308 0.962E-04 6583.8589 43 -263.579682 0.697E-03 0.442510 0.553E-02 0.009308 0.938E-04 6654.7041 44 -263.579625 0.683E-03 0.441961 0.543E-02 0.009302 0.918E-04 6681.6190 45 -263.579673 0.671E-03 0.442216 0.532E-02 0.009310 0.907E-04 6730.0643 46 -263.579588 0.662E-03 0.441646 0.523E-02 0.009296 0.898E-04 6754.9830 47 -263.579722 0.662E-03 0.442610 0.521E-02 0.009314 0.897E-04 6817.6601 48 -263.579871 0.664E-03 0.443862 0.525E-02 0.009332 0.894E-04 6856.6851 49 -263.579870 0.650E-03 0.443830 0.514E-02 0.009334 0.876E-04 6885.2287 50 -263.579970 0.645E-03 0.444542 0.509E-02 0.009349 0.871E-04 6929.7154 51 -263.580018 0.637E-03 0.444964 0.504E-02 0.009355 0.858E-04 6960.9337 52 -263.580033 0.625E-03 0.444867 0.494E-02 0.009361 0.843E-04 6990.0629 53 -263.580042 0.613E-03 0.444843 0.484E-02 0.009363 0.827E-04 7007.9866 54 -263.580105 0.611E-03 0.445190 0.481E-02 0.009374 0.824E-04 7047.2672 55 -263.580025 0.605E-03 0.444668 0.475E-02 0.009362 0.818E-04 7080.4171 56 -263.580112 0.600E-03 0.445422 0.473E-02 0.009372 0.810E-04 7093.6674 57 -263.580137 0.594E-03 0.445406 0.470E-02 0.009379 0.800E-04 7096.2881 58 -263.580083 0.587E-03 0.444836 0.465E-02 0.009374 0.787E-04 7137.6943 59 -263.580013 0.581E-03 0.444135 0.462E-02 0.009368 0.777E-04 7142.0617 60 -263.580068 0.573E-03 0.444596 0.457E-02 0.009373 0.766E-04 7164.2557 61 -263.579992 0.564E-03 0.444086 0.446E-02 0.009361 0.757E-04 7198.4878 62 -263.580076 0.561E-03 0.444772 0.444E-02 0.009372 0.752E-04 7223.0983 63 -263.580064 0.552E-03 0.444568 0.438E-02 0.009372 0.740E-04 7265.8023 64 -263.580033 0.541E-03 0.444409 0.430E-02 0.009367 0.724E-04 7270.5849 65 -263.579999 0.534E-03 0.444213 0.423E-02 0.009361 0.714E-04 7286.1601 67 -263.579977 0.518E-03 0.444206 0.411E-02 0.009355 0.695E-04 7314.0716 68 -263.579911 0.514E-03 0.443646 0.408E-02 0.009347 0.689E-04 7339.3652 69 -263.579947 0.508E-03 0.443811 0.403E-02 0.009353 0.682E-04 7370.3864 70 -263.579991 0.500E-03 0.444199 0.396E-02 0.009358 0.673E-04 7377.2632 71 -263.580054 0.497E-03 0.444697 0.393E-02 0.009367 0.669E-04 7415.5445 72 -263.579976 0.496E-03 0.444077 0.393E-02 0.009357 0.667E-04 7420.7128 73 -263.579886 0.497E-03 0.443397 0.393E-02 0.009344 0.670E-04 7433.3686 74 -263.579961 0.496E-03 0.444102 0.394E-02 0.009352 0.666E-04 7477.3751 75 -263.579955 0.492E-03 0.443880 0.390E-02 0.009354 0.659E-04 7492.5824 76 -263.579895 0.489E-03 0.443356 0.389E-02 0.009347 0.654E-04 7510.6858 77 -263.579858 0.484E-03 0.443075 0.385E-02 0.009341 0.647E-04 7550.0014 78 -263.579861 0.478E-03 0.443119 0.380E-02 0.009341 0.639E-04 7586.3285 79 -263.579902 0.473E-03 0.443461 0.377E-02 0.009347 0.633E-04 7595.2201 80 -263.579910 0.467E-03 0.443423 0.372E-02 0.009350 0.626E-04 7635.4565 81 -263.579859 0.464E-03 0.443041 0.369E-02 0.009343 0.622E-04 7653.6498 82 -263.579801 0.462E-03 0.442534 0.368E-02 0.009336 0.618E-04 7687.7642 83 -263.579808 0.457E-03 0.442468 0.367E-02 0.009339 0.606E-04 7693.3227 84 -263.579834 0.453E-03 0.442752 0.363E-02 0.009341 0.599E-04 7726.9001 85 -263.579781 0.451E-03 0.442297 0.362E-02 0.009334 0.596E-04 7752.1945 86 -263.579774 0.445E-03 0.442210 0.358E-02 0.009334 0.589E-04 7788.6956 87 -263.579796 0.441E-03 0.442337 0.354E-02 0.009338 0.584E-04 7825.8610 89 -263.579863 0.436E-03 0.442786 0.349E-02 0.009348 0.577E-04 7856.2617 91 -263.579929 0.429E-03 0.443295 0.343E-02 0.009358 0.569E-04 7901.5491 92 -263.579938 0.424E-03 0.443348 0.340E-02 0.009359 0.563E-04 7923.2193 93 -263.579908 0.420E-03 0.443204 0.336E-02 0.009354 0.560E-04 7950.9494 94 -263.579892 0.416E-03 0.443271 0.333E-02 0.009349 0.555E-04 7955.5478 95 -263.579902 0.412E-03 0.443279 0.329E-02 0.009351 0.550E-04 7966.5073 96 -263.579833 0.415E-03 0.442789 0.330E-02 0.009341 0.557E-04 7997.7956 97 -263.579770 0.415E-03 0.442273 0.331E-02 0.009333 0.557E-04 8035.4982 98 -263.579800 0.412E-03 0.442663 0.330E-02 0.009335 0.551E-04 8045.6101 99 -263.579813 0.408E-03 0.442735 0.327E-02 0.009337 0.546E-04 8049.7775 100 -263.579822 0.404E-03 0.442847 0.323E-02 0.009337 0.540E-04 8068.9980 101 -263.579836 0.400E-03 0.443041 0.321E-02 0.009338 0.535E-04 8081.5492 103 -263.579782 0.394E-03 0.442534 0.317E-02 0.009332 0.526E-04 8125.6044 104 -263.579823 0.389E-03 0.442867 0.312E-02 0.009337 0.521E-04 8157.6983 105 -263.579784 0.387E-03 0.442547 0.311E-02 0.009333 0.518E-04 8193.6729 106 -263.579745 0.386E-03 0.442253 0.309E-02 0.009327 0.516E-04 8199.4547 107 -263.579772 0.383E-03 0.442607 0.308E-02 0.009328 0.511E-04 8214.8800 109 -263.579848 0.380E-03 0.443254 0.306E-02 0.009338 0.506E-04 8232.3819 110 -263.579823 0.378E-03 0.442966 0.305E-02 0.009336 0.502E-04 8259.4459 111 -263.579885 0.379E-03 0.443408 0.305E-02 0.009346 0.506E-04 8289.0509 112 -263.579851 0.377E-03 0.443162 0.304E-02 0.009341 0.503E-04 8296.2031 113 -263.579843 0.372E-03 0.443026 0.298E-02 0.009341 0.498E-04 8333.5394 114 -263.579844 0.369E-03 0.443095 0.296E-02 0.009340 0.494E-04 8362.7954 115 -263.579828 0.366E-03 0.442962 0.294E-02 0.009338 0.490E-04 8384.2391 117 -263.579830 0.365E-03 0.442920 0.292E-02 0.009339 0.490E-04 8392.5219 118 -263.579871 0.364E-03 0.443251 0.291E-02 0.009344 0.489E-04 8411.0882 119 -263.579903 0.362E-03 0.443607 0.291E-02 0.009347 0.485E-04 8421.1622 120 -263.579900 0.359E-03 0.443577 0.288E-02 0.009346 0.481E-04 8455.2887 121 -263.579915 0.357E-03 0.443643 0.286E-02 0.009349 0.478E-04 8459.9888 122 -263.579922 0.354E-03 0.443788 0.284E-02 0.009349 0.474E-04 8485.3484 123 -263.579909 0.349E-03 0.443663 0.279E-02 0.009348 0.470E-04 8524.9144 124 -263.579958 0.350E-03 0.444064 0.280E-02 0.009354 0.470E-04 8560.6351 125 -263.579927 0.349E-03 0.443797 0.279E-02 0.009350 0.468E-04 8592.8040 126 -263.579933 0.346E-03 0.443878 0.277E-02 0.009350 0.464E-04 8631.8889 127 -263.579926 0.343E-03 0.443888 0.275E-02 0.009348 0.461E-04 8634.4345 128 -263.579891 0.342E-03 0.443607 0.274E-02 0.009344 0.460E-04 8671.5768 129 -263.579881 0.340E-03 0.443542 0.272E-02 0.009342 0.457E-04 8674.3971 130 -263.579850 0.339E-03 0.443308 0.271E-02 0.009338 0.455E-04 8675.4596 131 -263.579809 0.339E-03 0.443029 0.270E-02 0.009332 0.456E-04 8704.7837 132 -263.579873 0.342E-03 0.443528 0.273E-02 0.009340 0.460E-04 8710.9347 133 -263.579931 0.340E-03 0.444080 0.271E-02 0.009346 0.457E-04 8719.9211 134 -263.579897 0.339E-03 0.443784 0.271E-02 0.009342 0.455E-04 8737.3667 135 -263.579918 0.337E-03 0.444042 0.270E-02 0.009343 0.452E-04 8754.5545 136 -263.579934 0.335E-03 0.444220 0.269E-02 0.009345 0.449E-04 8780.3973 137 -263.579964 0.334E-03 0.444426 0.267E-02 0.009349 0.448E-04 8815.2468 138 -263.579947 0.332E-03 0.444297 0.266E-02 0.009347 0.445E-04 8845.4726 139 -263.579934 0.330E-03 0.444177 0.264E-02 0.009345 0.442E-04 8855.1506 140 -263.579930 0.327E-03 0.444122 0.262E-02 0.009345 0.439E-04 8856.5487 141 -263.579905 0.325E-03 0.443849 0.261E-02 0.009343 0.435E-04 8877.4365 142 -263.579884 0.323E-03 0.443626 0.260E-02 0.009341 0.432E-04 8903.8834 143 -263.579874 0.321E-03 0.443504 0.258E-02 0.009341 0.429E-04 8935.6034 144 -263.579858 0.319E-03 0.443327 0.257E-02 0.009339 0.427E-04 8950.6050 145 -263.579825 0.319E-03 0.443042 0.257E-02 0.009335 0.425E-04 8957.4703 146 -263.579838 0.317E-03 0.443169 0.255E-02 0.009336 0.423E-04 8980.4593 147 -263.579848 0.315E-03 0.443178 0.254E-02 0.009338 0.420E-04 9013.4954 148 -263.579851 0.313E-03 0.443193 0.252E-02 0.009339 0.418E-04 9033.7241 149 -263.579881 0.312E-03 0.443382 0.251E-02 0.009344 0.417E-04 9058.6374 150 -263.579913 0.311E-03 0.443665 0.251E-02 0.009348 0.416E-04 9070.9326 151 -263.579918 0.309E-03 0.443707 0.249E-02 0.009348 0.414E-04 9091.8591 152 -263.579865 0.314E-03 0.443336 0.253E-02 0.009341 0.419E-04 9125.7341 153 -263.579865 0.312E-03 0.443335 0.252E-02 0.009341 0.417E-04 9159.7785 154 -263.579891 0.311E-03 0.443468 0.250E-02 0.009345 0.417E-04 9189.1586 155 -263.579875 0.310E-03 0.443380 0.249E-02 0.009343 0.415E-04 9218.7243 156 -263.579848 0.309E-03 0.443207 0.248E-02 0.009338 0.415E-04 9234.8882 157 -263.579896 0.311E-03 0.443563 0.249E-02 0.009345 0.418E-04 9258.5981 158 -263.579909 0.309E-03 0.443664 0.248E-02 0.009347 0.416E-04 9270.1978 159 -263.579931 0.308E-03 0.443841 0.247E-02 0.009350 0.414E-04 9297.6212 160 -263.579932 0.306E-03 0.443911 0.245E-02 0.009349 0.412E-04 9324.8614 161 -263.579922 0.304E-03 0.443788 0.244E-02 0.009348 0.409E-04 9334.9852 162 -263.579964 0.303E-03 0.444107 0.244E-02 0.009354 0.407E-04 9344.9270 163 -263.579974 0.302E-03 0.444190 0.242E-02 0.009355 0.405E-04 9378.8322 165 -263.579981 0.298E-03 0.444321 0.240E-02 0.009355 0.400E-04 9408.9761 166 -263.579976 0.297E-03 0.444294 0.238E-02 0.009354 0.398E-04 9410.5554 167 -263.579944 0.296E-03 0.444007 0.239E-02 0.009350 0.397E-04 9431.9755 168 -263.579939 0.295E-03 0.443957 0.237E-02 0.009350 0.395E-04 9454.0018 169 -263.579930 0.293E-03 0.443893 0.236E-02 0.009349 0.393E-04 9486.0425 170 -263.579924 0.291E-03 0.443899 0.235E-02 0.009347 0.391E-04 9520.5753 171 -263.579935 0.290E-03 0.443991 0.233E-02 0.009348 0.389E-04 9540.6029 172 -263.579910 0.289E-03 0.443783 0.233E-02 0.009345 0.388E-04 9573.5291 173 -263.579918 0.288E-03 0.443830 0.232E-02 0.009346 0.386E-04 9576.9047 174 -263.579894 0.288E-03 0.443599 0.232E-02 0.009343 0.386E-04 9603.9105 175 -263.579909 0.287E-03 0.443772 0.231E-02 0.009345 0.384E-04 9633.9104 176 -263.579912 0.285E-03 0.443831 0.230E-02 0.009345 0.382E-04 9646.7352 177 -263.579905 0.284E-03 0.443758 0.229E-02 0.009344 0.380E-04 9667.5055 178 -263.579885 0.283E-03 0.443609 0.228E-02 0.009341 0.378E-04 9672.9639 179 -263.579845 0.284E-03 0.443281 0.229E-02 0.009336 0.380E-04 9676.6690 180 -263.579843 0.283E-03 0.443221 0.228E-02 0.009336 0.379E-04 9688.4495 181 -263.579889 0.285E-03 0.443630 0.231E-02 0.009341 0.380E-04 9721.1808 182 -263.579896 0.284E-03 0.443669 0.229E-02 0.009343 0.379E-04 9747.8383 184 -263.579911 0.282E-03 0.443843 0.228E-02 0.009343 0.375E-04 9752.6505 185 -263.579895 0.281E-03 0.443698 0.227E-02 0.009342 0.374E-04 9761.5551 186 -263.579881 0.279E-03 0.443591 0.226E-02 0.009340 0.372E-04 9777.5160 187 -263.579882 0.280E-03 0.443684 0.226E-02 0.009339 0.371E-04 9785.1342 188 -263.579898 0.279E-03 0.443820 0.226E-02 0.009341 0.370E-04 9806.2705 189 -263.579926 0.278E-03 0.444071 0.226E-02 0.009344 0.369E-04 9823.7326 190 -263.579940 0.277E-03 0.444183 0.225E-02 0.009346 0.368E-04 9850.6863 191 -263.579957 0.276E-03 0.444350 0.224E-02 0.009347 0.366E-04 9869.9710 192 -263.579976 0.276E-03 0.444523 0.224E-02 0.009349 0.365E-04 9888.8835 193 -263.579992 0.275E-03 0.444691 0.223E-02 0.009351 0.363E-04 9911.3480 194 -263.579959 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0.443518 0.125E-02 0.009329 0.205E-04 13461.2352 552 -263.579844 0.154E-03 0.443528 0.125E-02 0.009329 0.205E-04 13468.2094 553 -263.579838 0.154E-03 0.443483 0.125E-02 0.009329 0.205E-04 13473.2733 554 -263.579833 0.154E-03 0.443472 0.125E-02 0.009328 0.205E-04 13477.3598 555 -263.579840 0.154E-03 0.443516 0.125E-02 0.009328 0.205E-04 13486.0906 556 -263.579842 0.154E-03 0.443536 0.124E-02 0.009329 0.204E-04 13490.7053 557 -263.579845 0.153E-03 0.443540 0.124E-02 0.009329 0.204E-04 13504.6388 558 -263.579840 0.153E-03 0.443505 0.124E-02 0.009329 0.204E-04 13516.0860 559 -263.579834 0.153E-03 0.443460 0.124E-02 0.009328 0.204E-04 13525.0694 560 -263.579833 0.153E-03 0.443458 0.124E-02 0.009328 0.203E-04 13530.6602 562 -263.579832 0.152E-03 0.443455 0.123E-02 0.009328 0.203E-04 13538.4029 563 -263.579856 0.150E-03 0.443633 0.122E-02 0.009331 0.200E-04 13553.1623 564 -263.579852 0.150E-03 0.443592 0.122E-02 0.009331 0.199E-04 13563.4202 565 -263.579843 0.150E-03 0.443524 0.122E-02 0.009329 0.199E-04 13576.6667 566 -263.579832 0.150E-03 0.443429 0.122E-02 0.009328 0.199E-04 13587.1867 567 -263.579836 0.150E-03 0.443443 0.122E-02 0.009329 0.199E-04 13594.6084 568 -263.579844 0.150E-03 0.443535 0.122E-02 0.009330 0.199E-04 13608.4589 569 -263.579841 0.150E-03 0.443507 0.122E-02 0.009329 0.199E-04 13619.8593 570 -263.579840 0.150E-03 0.443493 0.122E-02 0.009329 0.198E-04 13624.3997 571 -263.579833 0.150E-03 0.443439 0.121E-02 0.009328 0.198E-04 13627.6643 572 -263.579841 0.149E-03 0.443499 0.121E-02 0.009329 0.198E-04 13634.4812 573 -263.579839 0.149E-03 0.443486 0.121E-02 0.009329 0.198E-04 13645.2336 574 -263.579840 0.149E-03 0.443486 0.121E-02 0.009329 0.197E-04 13649.8248 575 -263.579825 0.149E-03 0.443366 0.121E-02 0.009327 0.198E-04 13650.9377 576 -263.579822 0.149E-03 0.443345 0.121E-02 0.009327 0.198E-04 13665.3417 577 -263.579843 0.150E-03 0.443506 0.122E-02 0.009330 0.199E-04 13678.5251 579 -263.579837 0.150E-03 0.443472 0.122E-02 0.009329 0.199E-04 13682.2106 580 -263.579838 0.150E-03 0.443488 0.122E-02 0.009329 0.199E-04 13684.2880 582 -263.579845 0.150E-03 0.443520 0.121E-02 0.009330 0.198E-04 13694.3217 583 -263.579850 0.149E-03 0.443542 0.121E-02 0.009331 0.198E-04 13702.5378 584 -263.579840 0.150E-03 0.443457 0.121E-02 0.009330 0.198E-04 13718.3319 585 -263.579856 0.150E-03 0.443587 0.122E-02 0.009332 0.199E-04 13724.8523 586 -263.579859 0.150E-03 0.443596 0.122E-02 0.009332 0.199E-04 13728.2243 587 -263.579851 0.150E-03 0.443515 0.122E-02 0.009332 0.199E-04 13740.2695 589 -263.579859 0.150E-03 0.443622 0.121E-02 0.009332 0.198E-04 13746.3050 590 -263.579855 0.149E-03 0.443587 0.121E-02 0.009332 0.198E-04 13749.6923 591 -263.579855 0.149E-03 0.443587 0.121E-02 0.009332 0.197E-04 13755.7626 593 -263.579846 0.149E-03 0.443516 0.121E-02 0.009330 0.197E-04 13771.3666 594 -263.579840 0.149E-03 0.443472 0.121E-02 0.009329 0.197E-04 13777.3256 595 -263.579839 0.149E-03 0.443478 0.121E-02 0.009329 0.197E-04 13786.3177 596 -263.579836 0.148E-03 0.443432 0.120E-02 0.009329 0.196E-04 13787.6071 597 -263.579840 0.146E-03 0.443469 0.119E-02 0.009330 0.192E-04 13792.2895 598 -263.579846 0.145E-03 0.443503 0.118E-02 0.009331 0.192E-04 13794.5021 599 -263.579848 0.145E-03 0.443520 0.118E-02 0.009331 0.192E-04 13801.8260 601 -263.579843 0.145E-03 0.443484 0.118E-02 0.009330 0.192E-04 13819.1381 602 -263.579846 0.145E-03 0.443495 0.118E-02 0.009331 0.192E-04 13823.3903 603 -263.579846 0.145E-03 0.443509 0.118E-02 0.009330 0.191E-04 13825.1346 604 -263.579846 0.144E-03 0.443525 0.117E-02 0.009330 0.191E-04 13833.2622 606 -263.579842 0.144E-03 0.443515 0.117E-02 0.009329 0.191E-04 13843.2840 607 -263.579844 0.144E-03 0.443535 0.117E-02 0.009330 0.190E-04 13848.3751 608 -263.579846 0.144E-03 0.443548 0.117E-02 0.009330 0.190E-04 13863.3306 609 -263.579837 0.144E-03 0.443469 0.117E-02 0.009329 0.190E-04 13865.8137 610 -263.579836 0.144E-03 0.443453 0.117E-02 0.009329 0.190E-04 13869.3933 611 -263.579837 0.143E-03 0.443466 0.117E-02 0.009329 0.189E-04 13881.0583 612 -263.579833 0.143E-03 0.443435 0.117E-02 0.009328 0.189E-04 13892.8254 614 -263.579835 0.143E-03 0.443437 0.116E-02 0.009329 0.189E-04 13900.1029 616 -263.579829 0.142E-03 0.443384 0.116E-02 0.009328 0.188E-04 13911.8086 617 -263.579840 0.143E-03 0.443472 0.116E-02 0.009330 0.188E-04 13914.7438 618 -263.579851 0.143E-03 0.443547 0.116E-02 0.009331 0.189E-04 13923.6471 619 -263.579850 0.143E-03 0.443542 0.116E-02 0.009331 0.189E-04 13929.9033 620 -263.579858 0.143E-03 0.443606 0.116E-02 0.009332 0.189E-04 13932.0631 621 -263.579860 0.142E-03 0.443631 0.116E-02 0.009332 0.188E-04 13938.1252 622 -263.579866 0.142E-03 0.443675 0.116E-02 0.009333 0.188E-04 13946.0493 623 -263.579860 0.142E-03 0.443625 0.116E-02 0.009332 0.188E-04 13947.7666 624 -263.579858 0.142E-03 0.443600 0.115E-02 0.009332 0.188E-04 13953.6199 625 -263.579863 0.142E-03 0.443646 0.115E-02 0.009333 0.188E-04 13969.7630 626 -263.579860 0.142E-03 0.443628 0.115E-02 0.009332 0.187E-04 13971.9263 627 -263.579856 0.141E-03 0.443612 0.115E-02 0.009332 0.187E-04 13979.5079 628 -263.579851 0.141E-03 0.443563 0.115E-02 0.009331 0.187E-04 13984.9812 630 -263.579856 0.141E-03 0.443608 0.115E-02 0.009332 0.187E-04 13990.8167 632 -263.579856 0.141E-03 0.443619 0.115E-02 0.009332 0.186E-04 14000.3894 633 -263.579851 0.141E-03 0.443579 0.115E-02 0.009331 0.186E-04 14018.4171 636 -263.579845 0.141E-03 0.443509 0.114E-02 0.009330 0.186E-04 14019.8059 637 -263.579851 0.140E-03 0.443560 0.114E-02 0.009331 0.186E-04 14023.5559 638 -263.579852 0.140E-03 0.443561 0.114E-02 0.009331 0.185E-04 14036.3425 639 -263.579846 0.140E-03 0.443512 0.114E-02 0.009331 0.185E-04 14048.8999 640 -263.579853 0.140E-03 0.443560 0.114E-02 0.009332 0.185E-04 14056.7767 641 -263.579843 0.140E-03 0.443480 0.114E-02 0.009330 0.185E-04 14061.7080 642 -263.579836 0.140E-03 0.443430 0.114E-02 0.009329 0.185E-04 14064.9392 643 -263.579837 0.140E-03 0.443443 0.114E-02 0.009329 0.185E-04 14067.5425 644 -263.579845 0.140E-03 0.443492 0.114E-02 0.009331 0.185E-04 14070.1229 645 -263.579841 0.140E-03 0.443457 0.114E-02 0.009330 0.185E-04 14081.5651 646 -263.579846 0.140E-03 0.443504 0.114E-02 0.009331 0.185E-04 14092.3027 649 -263.579856 0.139E-03 0.443606 0.114E-02 0.009331 0.184E-04 14094.5992 650 -263.579857 0.139E-03 0.443624 0.114E-02 0.009332 0.184E-04 14096.9009 651 -263.579855 0.139E-03 0.443624 0.113E-02 0.009331 0.184E-04 14101.8800 652 -263.579862 0.139E-03 0.443682 0.113E-02 0.009332 0.184E-04 14106.8770 653 -263.579858 0.139E-03 0.443645 0.113E-02 0.009332 0.183E-04 14109.6165 654 -263.579852 0.139E-03 0.443588 0.113E-02 0.009331 0.183E-04 14110.6654 655 -263.579859 0.139E-03 0.443651 0.113E-02 0.009332 0.183E-04 14111.8425 656 -263.579856 0.139E-03 0.443624 0.113E-02 0.009331 0.183E-04 14124.3124 657 -263.579865 0.139E-03 0.443698 0.113E-02 0.009332 0.183E-04 14136.7899 658 -263.579863 0.138E-03 0.443677 0.113E-02 0.009332 0.183E-04 14139.4182 659 -263.579854 0.139E-03 0.443600 0.113E-02 0.009331 0.183E-04 14143.3747 660 -263.579854 0.138E-03 0.443595 0.113E-02 0.009331 0.182E-04 14145.9700 661 -263.579853 0.138E-03 0.443593 0.113E-02 0.009331 0.182E-04 14154.0937 662 -263.579852 0.138E-03 0.443587 0.113E-02 0.009331 0.182E-04 14158.4784 663 -263.579856 0.138E-03 0.443633 0.112E-02 0.009331 0.182E-04 14167.2739 664 -263.579856 0.138E-03 0.443627 0.112E-02 0.009331 0.181E-04 14172.9251 665 -263.579862 0.137E-03 0.443649 0.112E-02 0.009332 0.181E-04 14176.1907 666 -263.579858 0.137E-03 0.443627 0.112E-02 0.009331 0.181E-04 14182.3824 667 -263.579862 0.137E-03 0.443640 0.112E-02 0.009333 0.181E-04 14183.5286 668 -263.579856 0.137E-03 0.443599 0.112E-02 0.009332 0.181E-04 14185.1154 669 -263.579860 0.137E-03 0.443620 0.112E-02 0.009332 0.181E-04 14200.3951 670 -263.579863 0.137E-03 0.443631 0.111E-02 0.009333 0.181E-04 14202.8649 671 -263.579861 0.137E-03 0.443609 0.111E-02 0.009333 0.181E-04 14205.5703 672 -263.579864 0.136E-03 0.443638 0.111E-02 0.009333 0.180E-04 14213.0219 673 -263.579863 0.136E-03 0.443621 0.111E-02 0.009333 0.180E-04 14214.8810 674 -263.579867 0.136E-03 0.443640 0.111E-02 0.009334 0.180E-04 14217.9079 675 -263.579869 0.136E-03 0.443662 0.111E-02 0.009334 0.180E-04 14222.4504 676 -263.579864 0.136E-03 0.443617 0.111E-02 0.009333 0.180E-04 14229.7494 678 -263.579852 0.136E-03 0.443523 0.111E-02 0.009332 0.180E-04 14231.5947 679 -263.579848 0.136E-03 0.443503 0.110E-02 0.009331 0.179E-04 14245.4151 681 -263.579848 0.135E-03 0.443494 0.110E-02 0.009331 0.179E-04 14252.6033 682 -263.579840 0.135E-03 0.443430 0.110E-02 0.009330 0.179E-04 14264.0343 683 -263.579839 0.135E-03 0.443424 0.110E-02 0.009330 0.179E-04 14269.4721 684 -263.579832 0.135E-03 0.443372 0.110E-02 0.009329 0.179E-04 14281.0142 685 -263.579839 0.135E-03 0.443414 0.110E-02 0.009330 0.179E-04 14291.5910 686 -263.579839 0.135E-03 0.443420 0.110E-02 0.009330 0.178E-04 14297.6148 687 -263.579842 0.135E-03 0.443452 0.110E-02 0.009330 0.178E-04 14305.6910 689 -263.579839 0.134E-03 0.443430 0.109E-02 0.009330 0.178E-04 14311.5358 690 -263.579835 0.134E-03 0.443398 0.109E-02 0.009329 0.178E-04 14313.2498 691 -263.579831 0.134E-03 0.443362 0.109E-02 0.009329 0.177E-04 14323.4167 694 -263.579831 0.134E-03 0.443359 0.109E-02 0.009329 0.177E-04 14338.6365 698 -263.579806 0.132E-03 0.443140 0.107E-02 0.009326 0.174E-04 14346.7629 699 -263.579802 0.132E-03 0.443112 0.107E-02 0.009325 0.173E-04 14347.8871 700 -263.579792 0.132E-03 0.443030 0.107E-02 0.009324 0.174E-04 14354.7850 701 -263.579785 0.132E-03 0.442972 0.107E-02 0.009323 0.174E-04 14362.5216 703 -263.579791 0.131E-03 0.443049 0.107E-02 0.009323 0.173E-04 14371.3901 706 -263.579800 0.131E-03 0.443129 0.107E-02 0.009325 0.173E-04 14375.2920 707 -263.579801 0.131E-03 0.443130 0.107E-02 0.009325 0.173E-04 14379.4265 708 -263.579803 0.131E-03 0.443135 0.107E-02 0.009325 0.172E-04 14388.4966 709 -263.579799 0.131E-03 0.443103 0.107E-02 0.009325 0.172E-04 14392.9921 710 -263.579800 0.130E-03 0.443111 0.106E-02 0.009325 0.172E-04 14404.7238 711 -263.579798 0.130E-03 0.443100 0.106E-02 0.009324 0.172E-04 14409.5968 712 -263.579784 0.131E-03 0.442987 0.107E-02 0.009323 0.172E-04 14411.9507 713 -263.579787 0.131E-03 0.443000 0.107E-02 0.009323 0.172E-04 14422.7093 714 -263.579794 0.131E-03 0.443042 0.107E-02 0.009324 0.172E-04 14426.0855 715 -263.579792 0.130E-03 0.443027 0.106E-02 0.009324 0.172E-04 14437.0110 718 -263.579800 0.130E-03 0.443105 0.106E-02 0.009325 0.172E-04 14454.7121 719 -263.579803 0.130E-03 0.443120 0.106E-02 0.009325 0.172E-04 14458.8685 720 -263.579796 0.130E-03 0.443059 0.106E-02 0.009324 0.172E-04 14470.8150 723 -263.579816 0.130E-03 0.443220 0.106E-02 0.009327 0.172E-04 14474.2473 724 -263.579821 0.130E-03 0.443253 0.106E-02 0.009328 0.172E-04 14476.2889 725 -263.579817 0.130E-03 0.443227 0.106E-02 0.009327 0.172E-04 14486.3549 729 -263.579824 0.130E-03 0.443280 0.106E-02 0.009328 0.172E-04 14488.6236 730 -263.579831 0.130E-03 0.443326 0.106E-02 0.009329 0.172E-04 14491.0847 731 -263.579827 0.130E-03 0.443290 0.106E-02 0.009329 0.172E-04 14494.1798 732 -263.579830 0.130E-03 0.443328 0.106E-02 0.009329 0.172E-04 14501.8939 734 -263.579830 0.129E-03 0.443328 0.106E-02 0.009329 0.171E-04 14507.1666 735 -263.579824 0.129E-03 0.443271 0.106E-02 0.009328 0.171E-04 14516.4144 737 -263.579828 0.129E-03 0.443304 0.105E-02 0.009329 0.171E-04 14519.8916 738 -263.579835 0.129E-03 0.443377 0.105E-02 0.009330 0.171E-04 14522.5495 739 -263.579844 0.129E-03 0.443452 0.105E-02 0.009331 0.171E-04 14526.5951 740 -263.579843 0.129E-03 0.443439 0.105E-02 0.009330 0.171E-04 14530.9765 741 -263.579844 0.129E-03 0.443460 0.105E-02 0.009331 0.170E-04 14545.0219 742 -263.579848 0.129E-03 0.443477 0.105E-02 0.009331 0.170E-04 14548.0723 743 -263.579845 0.129E-03 0.443449 0.105E-02 0.009331 0.170E-04 14551.9137 744 -263.579840 0.129E-03 0.443408 0.105E-02 0.009330 0.170E-04 14559.7562 746 -263.579846 0.128E-03 0.443476 0.105E-02 0.009331 0.170E-04 14573.5057 747 -263.579847 0.128E-03 0.443491 0.105E-02 0.009331 0.169E-04 14581.5164 748 -263.579850 0.128E-03 0.443527 0.105E-02 0.009331 0.169E-04 14588.9026 750 -263.579819 0.126E-03 0.443311 0.103E-02 0.009326 0.166E-04 14591.7943 751 -263.579819 0.126E-03 0.443310 0.103E-02 0.009326 0.166E-04 14594.3599 752 -263.579833 0.127E-03 0.443431 0.104E-02 0.009328 0.166E-04 14596.6754 753 -263.579837 0.126E-03 0.443464 0.104E-02 0.009329 0.166E-04 14605.1446 757 -263.579837 0.126E-03 0.443464 0.103E-02 0.009329 0.166E-04 14610.3989 758 -263.579839 0.126E-03 0.443490 0.103E-02 0.009329 0.166E-04 14612.8946 759 -263.579842 0.126E-03 0.443501 0.103E-02 0.009329 0.166E-04 14620.8660 760 -263.579834 0.126E-03 0.443440 0.103E-02 0.009328 0.166E-04 14624.3007 761 -263.579832 0.126E-03 0.443423 0.103E-02 0.009328 0.165E-04 14628.6497 762 -263.579831 0.126E-03 0.443401 0.103E-02 0.009328 0.165E-04 14637.0340 764 -263.579828 0.125E-03 0.443371 0.103E-02 0.009328 0.165E-04 14641.5570 765 -263.579825 0.125E-03 0.443343 0.103E-02 0.009327 0.165E-04 14645.2366 766 -263.579822 0.125E-03 0.443331 0.102E-02 0.009327 0.164E-04 14652.4662 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 9.326496059784414E-003 ------- .. >>>>> [ RES MEM : 4.969627 GB ] [ VIRT MEM : 14.890190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34107.884454 s ] [ CPU TIME: 2461823.012305 s ] <<<<< .. * Number of generators 2621438 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.006588 GB ] [ VIRT MEM : 14.928165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34107.944471 s ] [ CPU TIME: 2461823.071241 s ] <<<<< .. * Number of selectors 2621438 * pt2_n_tasks_max 263 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9292279656288386 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.51722856 # PT2 -0.06259096 0.00012490 # rPT2 -0.06201259 0.00012374 # # E+PT2 -263.57981952 0.00012490 # E+rPT2 -263.57924116 0.00012374 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 4.415879210133697E-003 E = -263.517228564133 Variance = 0.443308401500942 +/- 1.023323250027515E-003 PT norm = 9.657378557240269E-002 +/- 8.502315826163640E-005 PT2 = -6.259095501820991E-002 +/- 1.248986622199811E-004 rPT2 = -6.201259479717704E-002 +/- 1.237445590773267E-004 E+PT2 = -263.579819519152 +/- 1.248986622199811E-004 E+rPT2 = -263.579241158931 +/- 1.237445590773267E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.23814140987 Vee = 296.310715577079 Vecp = 0.000000000000000E+000 T = 263.328153097999 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0709 -263.60663688 -0.0808 -263.60589948 -0.0920 -263.60451039 -0.1042 -263.60440684 -0.1185 -263.60369944 -0.1349 -263.60394489 -0.1577 -263.60278386 =========== =================== * Number of unique alpha determinants 373080 * Number of unique beta determinants 372844 .. >>>>> [ RES MEM : 6.329399 GB ] [ VIRT MEM : 16.360767 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36866.087037 s ] [ CPU TIME: 2465233.518291 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) 9.302165869623423 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.5172285641 0.004416 0.189E-02 1 -263.5286475039 0.003983 0.183E-03 2 -263.5288751028 0.003988 0.131E-04 3 -263.5289083981 0.004004 0.184E-05 4 -263.5289148383 0.004004 0.362E-06 5 -263.5289163229 0.003995 0.756E-07 6 -263.5289166296 0.003990 0.193E-07 7 -263.5289167024 0.003989 0.465E-08 8 -263.5289167192 0.003989 0.100E-08 9 -263.5289167227 0.003989 0.187E-09 10 -263.5289167233 0.003988 0.347E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 11.340103 GB ] [ VIRT MEM : 22.244328 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66810.754517 s ] [ CPU TIME: 2498968.375723 s ] <<<<< .. .. >>>>> [ RES MEM : 5.871376 GB ] [ VIRT MEM : 15.836109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66811.284207 s ] [ CPU TIME: 2498984.008787 s ] <<<<< .. * Energy of state 1 -263.5289167233309 * S^2 of state 1 0.3988435015664863E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 5.855457 GB ] [ VIRT MEM : 15.836109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66843.953432 s ] [ CPU TIME: 2499255.291047 s ] <<<<< .. * Number of generators 5242873 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.052509 GB ] [ VIRT MEM : 16.113068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66846.695858 s ] [ CPU TIME: 2499379.380021 s ] <<<<< .. * Number of selectors 5242873 * pt2_n_tasks_max 525 * PT2 Energy denominator -263.5289167233309 .. >>>>> [ RES MEM : 6.677876 GB ] [ VIRT MEM : 16.738564 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66849.016785 s ] [ CPU TIME: 2499576.835028 s ] <<<<< .. * Number of generators 5242873 * Number of comb teeth 100 .. >>>>> [ RES MEM : 6.677876 GB ] [ VIRT MEM : 16.738564 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66849.076986 s ] [ CPU TIME: 2499576.895098 s ] <<<<< .. * Number of selectors 5242873 * pt2_n_tasks_max 525 * Number of tasks 5677619 * Number of fragmented tasks 11241 * Number of threads for PT2 128 * Memory (Gb) 58.56300021227449 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.585638 0.115E-02 0.412741 0.132E-01 0.008229 0.112E-03 5520.8615 4 -263.585956 0.854E-03 0.417146 0.102E-01 0.008240 0.762E-04 6535.5262 5 -263.585278 0.974E-03 0.414677 0.803E-02 0.008102 0.161E-03 7436.9791 6 -263.584767 0.946E-03 0.410842 0.764E-02 0.008020 0.155E-03 8355.6725 7 -263.584619 0.804E-03 0.408943 0.667E-02 0.008010 0.129E-03 9051.6473 8 -263.584591 0.692E-03 0.406745 0.607E-02 0.008041 0.115E-03 9870.4480 9 -263.584680 0.614E-03 0.406289 0.533E-02 0.008072 0.106E-03 10602.0948 10 -263.584176 0.749E-03 0.401216 0.709E-02 0.008023 0.105E-03 10703.6841 11 -263.583798 0.777E-03 0.397635 0.734E-02 0.007983 0.104E-03 10830.2311 12 -263.584302 0.895E-03 0.402190 0.824E-02 0.008039 0.113E-03 11271.6671 13 -263.584347 0.826E-03 0.402759 0.758E-02 0.008039 0.104E-03 11410.7910 14 -263.584712 0.849E-03 0.405336 0.744E-02 0.008091 0.111E-03 11875.2974 15 -263.585087 0.876E-03 0.408310 0.755E-02 0.008136 0.113E-03 12080.7750 16 -263.584992 0.824E-03 0.407605 0.709E-02 0.008124 0.106E-03 12137.0835 17 -263.585041 0.772E-03 0.407917 0.665E-02 0.008136 0.100E-03 12255.2463 18 -263.584857 0.751E-03 0.406312 0.647E-02 0.008113 0.974E-04 12581.0299 19 -263.584551 0.777E-03 0.403868 0.663E-02 0.008072 0.100E-03 13045.8424 20 -263.584684 0.749E-03 0.404569 0.633E-02 0.008096 0.980E-04 13513.0657 21 -263.584504 0.735E-03 0.403453 0.612E-02 0.008066 0.978E-04 13569.4353 22 -263.584255 0.743E-03 0.401208 0.625E-02 0.008039 0.972E-04 13707.3792 23 -263.584248 0.710E-03 0.401834 0.600E-02 0.008027 0.936E-04 13820.6377 24 -263.584335 0.685E-03 0.402432 0.578E-02 0.008040 0.906E-04 13990.5062 25 -263.584426 0.661E-03 0.402920 0.555E-02 0.008054 0.879E-04 14109.4141 26 -263.584205 0.673E-03 0.401096 0.564E-02 0.008027 0.888E-04 14204.2640 27 -263.584051 0.666E-03 0.400196 0.550E-02 0.008001 0.894E-04 14648.0799 28 -263.583880 0.663E-03 0.398951 0.546E-02 0.007979 0.886E-04 14978.1803 29 -263.583743 0.655E-03 0.397618 0.544E-02 0.007964 0.867E-04 15305.3578 30 -263.583490 0.681E-03 0.395473 0.566E-02 0.007932 0.896E-04 15601.8194 31 -263.583643 0.676E-03 0.396725 0.562E-02 0.007952 0.889E-04 15707.8006 32 -263.583574 0.658E-03 0.396223 0.546E-02 0.007941 0.867E-04 16041.0294 33 -263.583385 0.665E-03 0.394521 0.553E-02 0.007920 0.873E-04 16183.5025 34 -263.583299 0.651E-03 0.393844 0.541E-02 0.007907 0.856E-04 16519.2395 35 -263.583452 0.647E-03 0.394811 0.533E-02 0.007932 0.860E-04 16625.8596 36 -263.583208 0.675E-03 0.392821 0.555E-02 0.007899 0.896E-04 16746.1910 37 -263.583175 0.656E-03 0.392640 0.540E-02 0.007893 0.867E-04 16840.8543 38 -263.583178 0.638E-03 0.392793 0.526E-02 0.007891 0.844E-04 16927.7470 39 -263.583246 0.625E-03 0.393492 0.517E-02 0.007898 0.825E-04 17043.7794 40 -263.583270 0.610E-03 0.393689 0.505E-02 0.007900 0.804E-04 17167.7221 41 -263.583282 0.595E-03 0.393797 0.492E-02 0.007901 0.784E-04 17345.3359 42 -263.583227 0.583E-03 0.393548 0.481E-02 0.007891 0.771E-04 17519.3608 43 -263.583142 0.575E-03 0.393123 0.471E-02 0.007877 0.768E-04 17748.7247 44 -263.583232 0.569E-03 0.394002 0.469E-02 0.007886 0.755E-04 17818.0743 45 -263.583152 0.562E-03 0.393526 0.461E-02 0.007873 0.749E-04 17931.1545 46 -263.583381 0.593E-03 0.395436 0.486E-02 0.007901 0.786E-04 17994.4481 47 -263.583365 0.580E-03 0.395482 0.475E-02 0.007896 0.771E-04 18146.5287 48 -263.583362 0.568E-03 0.395600 0.465E-02 0.007892 0.755E-04 18248.6760 49 -263.583448 0.561E-03 0.396240 0.458E-02 0.007903 0.748E-04 18342.1072 50 -263.583452 0.549E-03 0.396171 0.449E-02 0.007905 0.733E-04 18433.7277 51 -263.583468 0.539E-03 0.396450 0.442E-02 0.007904 0.719E-04 18512.0364 52 -263.583403 0.533E-03 0.395931 0.436E-02 0.007896 0.710E-04 18585.3372 53 -263.583572 0.549E-03 0.397261 0.448E-02 0.007918 0.731E-04 18628.3448 54 -263.583650 0.546E-03 0.397977 0.447E-02 0.007926 0.723E-04 18708.4050 55 -263.583768 0.549E-03 0.398827 0.447E-02 0.007944 0.731E-04 18779.1213 56 -263.583659 0.550E-03 0.397814 0.451E-02 0.007933 0.727E-04 18804.3199 57 -263.583740 0.546E-03 0.398397 0.446E-02 0.007945 0.725E-04 18808.3283 58 -263.583712 0.538E-03 0.398324 0.439E-02 0.007938 0.714E-04 18907.0095 59 -263.583692 0.529E-03 0.397940 0.433E-02 0.007939 0.702E-04 18913.9009 60 -263.583623 0.525E-03 0.397361 0.430E-02 0.007930 0.695E-04 18966.3377 61 -263.583566 0.519E-03 0.396818 0.426E-02 0.007924 0.686E-04 19019.9898 62 -263.583537 0.512E-03 0.396692 0.419E-02 0.007919 0.677E-04 19082.7251 63 -263.583517 0.504E-03 0.396756 0.413E-02 0.007913 0.669E-04 19175.3508 64 -263.583545 0.496E-03 0.397173 0.407E-02 0.007914 0.659E-04 19187.6308 65 -263.583542 0.489E-03 0.397179 0.401E-02 0.007913 0.648E-04 19232.4873 67 -263.583649 0.481E-03 0.398064 0.395E-02 0.007926 0.638E-04 19283.5167 68 -263.583755 0.484E-03 0.399113 0.400E-02 0.007936 0.634E-04 19347.6704 69 -263.583587 0.506E-03 0.397815 0.415E-02 0.007913 0.665E-04 19434.4910 70 -263.583464 0.514E-03 0.396776 0.423E-02 0.007898 0.673E-04 19446.4750 71 -263.583458 0.506E-03 0.396858 0.417E-02 0.007895 0.664E-04 19547.0266 72 -263.583519 0.503E-03 0.397521 0.416E-02 0.007901 0.657E-04 19562.2925 73 -263.583505 0.496E-03 0.397369 0.411E-02 0.007899 0.648E-04 19601.5060 74 -263.583423 0.493E-03 0.396726 0.405E-02 0.007889 0.648E-04 19695.7282 75 -263.583525 0.497E-03 0.397620 0.409E-02 0.007901 0.651E-04 19742.3431 76 -263.583433 0.499E-03 0.396861 0.411E-02 0.007890 0.652E-04 19794.6627 77 -263.583519 0.500E-03 0.397723 0.415E-02 0.007899 0.649E-04 19876.3284 78 -263.583515 0.493E-03 0.397649 0.410E-02 0.007899 0.640E-04 19960.5014 79 -263.583467 0.489E-03 0.397215 0.407E-02 0.007893 0.634E-04 19973.2110 80 -263.583426 0.485E-03 0.396919 0.403E-02 0.007888 0.629E-04 20074.5894 81 -263.583382 0.481E-03 0.396469 0.400E-02 0.007884 0.622E-04 20101.1469 82 -263.583307 0.481E-03 0.395906 0.399E-02 0.007873 0.623E-04 20176.1331 83 -263.583374 0.480E-03 0.396386 0.395E-02 0.007882 0.629E-04 20183.7716 84 -263.583362 0.475E-03 0.396246 0.391E-02 0.007881 0.621E-04 20271.1546 85 -263.583346 0.469E-03 0.396013 0.387E-02 0.007881 0.614E-04 20329.8757 86 -263.583369 0.464E-03 0.396179 0.383E-02 0.007884 0.608E-04 20406.0413 87 -263.583299 0.464E-03 0.395693 0.381E-02 0.007874 0.609E-04 20485.4453 88 -263.583352 0.462E-03 0.396143 0.380E-02 0.007881 0.606E-04 20490.8904 89 -263.583376 0.459E-03 0.396266 0.378E-02 0.007885 0.601E-04 20541.6383 90 -263.583422 0.457E-03 0.396680 0.376E-02 0.007890 0.597E-04 20565.3392 91 -263.583420 0.452E-03 0.396647 0.372E-02 0.007890 0.590E-04 20664.9866 92 -263.583403 0.447E-03 0.396504 0.368E-02 0.007888 0.584E-04 20725.7857 93 -263.583403 0.442E-03 0.396531 0.364E-02 0.007887 0.578E-04 20787.1345 94 -263.583346 0.441E-03 0.396047 0.364E-02 0.007880 0.576E-04 20799.7977 95 -263.583332 0.438E-03 0.395851 0.361E-02 0.007881 0.573E-04 20838.6259 96 -263.583302 0.434E-03 0.395603 0.358E-02 0.007877 0.568E-04 20905.4046 97 -263.583305 0.430E-03 0.395783 0.354E-02 0.007875 0.563E-04 20991.7723 98 -263.583335 0.426E-03 0.396067 0.352E-02 0.007878 0.558E-04 21026.4592 100 -263.583475 0.431E-03 0.397295 0.357E-02 0.007895 0.560E-04 21094.8473 101 -263.583466 0.426E-03 0.397194 0.353E-02 0.007894 0.555E-04 21121.4249 102 -263.583496 0.423E-03 0.397378 0.350E-02 0.007899 0.551E-04 21125.4513 103 -263.583465 0.418E-03 0.397084 0.346E-02 0.007896 0.546E-04 21222.9743 104 -263.583498 0.415E-03 0.397376 0.343E-02 0.007899 0.542E-04 21308.1509 105 -263.583445 0.415E-03 0.396961 0.343E-02 0.007892 0.541E-04 21392.5152 106 -263.583458 0.411E-03 0.396992 0.339E-02 0.007895 0.537E-04 21401.8296 107 -263.583465 0.407E-03 0.397028 0.336E-02 0.007896 0.532E-04 21433.1193 108 -263.583496 0.405E-03 0.397188 0.334E-02 0.007901 0.530E-04 21436.8814 109 -263.583462 0.402E-03 0.396862 0.332E-02 0.007898 0.526E-04 21478.3912 110 -263.583523 0.403E-03 0.397460 0.334E-02 0.007904 0.525E-04 21529.4128 111 -263.583514 0.400E-03 0.397480 0.331E-02 0.007902 0.521E-04 21612.0748 112 -263.583486 0.397E-03 0.397275 0.329E-02 0.007898 0.518E-04 21633.4802 113 -263.583584 0.405E-03 0.397936 0.333E-02 0.007913 0.533E-04 21708.7096 114 -263.583600 0.402E-03 0.398019 0.330E-02 0.007915 0.529E-04 21785.6493 115 -263.583605 0.398E-03 0.398110 0.328E-02 0.007915 0.524E-04 21841.8196 116 -263.583656 0.398E-03 0.398445 0.327E-02 0.007923 0.525E-04 21849.0021 117 -263.583631 0.396E-03 0.398233 0.324E-02 0.007920 0.522E-04 21864.3541 118 -263.583622 0.392E-03 0.398116 0.322E-02 0.007919 0.517E-04 21918.3903 119 -263.583619 0.389E-03 0.398043 0.319E-02 0.007920 0.513E-04 21924.6672 120 -263.583627 0.386E-03 0.398107 0.317E-02 0.007921 0.509E-04 22022.8848 122 -263.583589 0.382E-03 0.397773 0.314E-02 0.007916 0.502E-04 22075.1883 123 -263.583597 0.378E-03 0.397771 0.311E-02 0.007919 0.497E-04 22168.1237 124 -263.583522 0.382E-03 0.397125 0.316E-02 0.007910 0.501E-04 22259.5088 125 -263.583523 0.379E-03 0.397212 0.313E-02 0.007909 0.497E-04 22337.4299 126 -263.583543 0.377E-03 0.397356 0.311E-02 0.007911 0.493E-04 22424.3245 127 -263.583536 0.374E-03 0.397304 0.309E-02 0.007910 0.490E-04 22441.3672 128 -263.583516 0.371E-03 0.397127 0.307E-02 0.007908 0.486E-04 22519.8171 129 -263.583452 0.374E-03 0.396566 0.309E-02 0.007900 0.488E-04 22541.1526 131 -263.583486 0.369E-03 0.396792 0.305E-02 0.007905 0.482E-04 22612.7652 132 -263.583445 0.369E-03 0.396459 0.305E-02 0.007900 0.482E-04 22626.0899 133 -263.583421 0.367E-03 0.396280 0.303E-02 0.007897 0.479E-04 22632.1471 134 -263.583418 0.364E-03 0.396298 0.301E-02 0.007896 0.475E-04 22699.5520 135 -263.583399 0.362E-03 0.396245 0.298E-02 0.007892 0.474E-04 22733.5321 136 -263.583398 0.359E-03 0.396244 0.296E-02 0.007891 0.471E-04 22810.4756 137 -263.583370 0.358E-03 0.396016 0.295E-02 0.007888 0.469E-04 22888.1963 138 -263.583393 0.356E-03 0.396317 0.294E-02 0.007889 0.466E-04 22946.1414 139 -263.583349 0.356E-03 0.396001 0.294E-02 0.007883 0.467E-04 22972.6232 140 -263.583329 0.354E-03 0.395814 0.292E-02 0.007881 0.464E-04 22982.3745 141 -263.583313 0.352E-03 0.395698 0.291E-02 0.007878 0.461E-04 23019.3565 142 -263.583264 0.353E-03 0.395278 0.292E-02 0.007872 0.462E-04 23083.3678 143 -263.583279 0.352E-03 0.395403 0.290E-02 0.007874 0.460E-04 23163.4490 144 -263.583270 0.349E-03 0.395349 0.288E-02 0.007873 0.457E-04 23199.6339 145 -263.583267 0.347E-03 0.395310 0.286E-02 0.007873 0.454E-04 23227.2442 146 -263.583240 0.346E-03 0.395159 0.285E-02 0.007868 0.453E-04 23278.7816 147 -263.583238 0.343E-03 0.395104 0.283E-02 0.007869 0.450E-04 23357.0612 148 -263.583211 0.342E-03 0.394870 0.282E-02 0.007865 0.448E-04 23395.3431 149 -263.583199 0.340E-03 0.394707 0.280E-02 0.007865 0.445E-04 23459.4652 150 -263.583184 0.338E-03 0.394633 0.279E-02 0.007862 0.443E-04 23470.7361 151 -263.583230 0.339E-03 0.395102 0.281E-02 0.007866 0.442E-04 23536.2496 152 -263.583251 0.336E-03 0.395413 0.278E-02 0.007866 0.439E-04 23613.4381 153 -263.583253 0.334E-03 0.395350 0.276E-02 0.007868 0.437E-04 23690.8133 154 -263.583285 0.333E-03 0.395648 0.276E-02 0.007871 0.435E-04 23766.8899 155 -263.583272 0.331E-03 0.395540 0.275E-02 0.007869 0.432E-04 23845.8081 156 -263.583275 0.329E-03 0.395584 0.273E-02 0.007869 0.430E-04 23898.4530 157 -263.583259 0.327E-03 0.395437 0.272E-02 0.007868 0.427E-04 23954.9131 158 -263.583312 0.330E-03 0.395836 0.273E-02 0.007875 0.431E-04 23985.9724 159 -263.583318 0.328E-03 0.395961 0.271E-02 0.007875 0.428E-04 24053.0226 160 -263.583292 0.326E-03 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38631.0837 972 -263.582930 0.120E-03 0.392841 0.101E-02 0.007825 0.154E-04 38633.6199 973 -263.582929 0.120E-03 0.392846 0.101E-02 0.007824 0.154E-04 38640.9679 974 -263.582927 0.120E-03 0.392824 0.101E-02 0.007824 0.153E-04 38657.9443 975 -263.582924 0.120E-03 0.392797 0.100E-02 0.007824 0.153E-04 38662.9303 976 -263.582918 0.120E-03 0.392748 0.100E-02 0.007823 0.153E-04 38667.0299 977 -263.582920 0.120E-03 0.392758 0.100E-02 0.007823 0.153E-04 38679.2709 979 -263.582938 0.121E-03 0.392920 0.101E-02 0.007825 0.154E-04 38704.7873 981 -263.582935 0.120E-03 0.392910 0.101E-02 0.007825 0.154E-04 38708.8932 982 -263.582930 0.120E-03 0.392867 0.101E-02 0.007824 0.154E-04 38720.4076 983 -263.582930 0.120E-03 0.392873 0.101E-02 0.007824 0.154E-04 38730.9840 984 -263.582931 0.120E-03 0.392882 0.101E-02 0.007824 0.153E-04 38737.5674 985 -263.582933 0.120E-03 0.392886 0.101E-02 0.007825 0.153E-04 38758.6979 986 -263.582928 0.120E-03 0.392843 0.101E-02 0.007824 0.153E-04 38766.5839 987 -263.582928 0.120E-03 0.392849 0.101E-02 0.007824 0.153E-04 38784.9786 989 -263.582926 0.120E-03 0.392819 0.100E-02 0.007824 0.153E-04 38789.6008 990 -263.582924 0.119E-03 0.392805 0.100E-02 0.007824 0.153E-04 38792.5903 991 -263.582922 0.119E-03 0.392784 0.100E-02 0.007824 0.153E-04 38798.5499 992 -263.582920 0.119E-03 0.392775 0.100E-02 0.007823 0.152E-04 38810.9961 994 -263.582911 0.119E-03 0.392693 0.100E-02 0.007822 0.152E-04 38812.9905 995 -263.582921 0.119E-03 0.392778 0.100E-02 0.007823 0.153E-04 38822.1300 996 -263.582925 0.119E-03 0.392811 0.100E-02 0.007824 0.153E-04 38837.3161 997 -263.582925 0.119E-03 0.392808 0.100E-02 0.007824 0.152E-04 38846.0477 998 -263.582930 0.119E-03 0.392839 0.100E-02 0.007825 0.153E-04 38863.2757 1000 -263.582939 0.119E-03 0.392917 0.100E-02 0.007826 0.152E-04 38866.8939 1001 -263.582937 0.119E-03 0.392904 0.100E-02 0.007826 0.152E-04 38870.4183 1002 -263.582932 0.119E-03 0.392864 0.100E-02 0.007825 0.152E-04 38876.6403 1003 -263.582931 0.119E-03 0.392849 0.999E-03 0.007825 0.152E-04 38888.0488 1004 -263.582936 0.119E-03 0.392906 0.100E-02 0.007825 0.152E-04 38893.2282 1005 -263.582940 0.119E-03 0.392931 0.999E-03 0.007826 0.152E-04 38900.1279 1006 -263.582934 0.119E-03 0.392883 0.100E-02 0.007825 0.152E-04 38912.2007 1008 -263.582940 0.119E-03 0.392925 0.999E-03 0.007826 0.152E-04 38915.9177 1009 -263.582934 0.119E-03 0.392882 0.999E-03 0.007825 0.152E-04 38918.8394 1010 -263.582934 0.119E-03 0.392877 0.998E-03 0.007825 0.152E-04 38923.9992 1011 -263.582934 0.119E-03 0.392880 0.997E-03 0.007825 0.152E-04 38937.3267 1013 -263.582938 0.119E-03 0.392929 0.996E-03 0.007826 0.152E-04 38946.1906 1014 -263.582942 0.118E-03 0.392953 0.995E-03 0.007826 0.151E-04 38948.8504 1015 -263.582947 0.118E-03 0.392993 0.995E-03 0.007827 0.151E-04 38963.5212 1016 -263.582947 0.118E-03 0.392999 0.994E-03 0.007827 0.151E-04 38964.7229 1017 -263.582946 0.118E-03 0.392986 0.993E-03 0.007827 0.151E-04 38968.0841 1018 -263.582944 0.118E-03 0.392973 0.992E-03 0.007826 0.151E-04 38974.5033 1019 -263.582938 0.118E-03 0.392925 0.992E-03 0.007826 0.151E-04 38990.4646 1021 -263.582937 0.118E-03 0.392917 0.990E-03 0.007825 0.151E-04 39016.1837 1023 -263.582937 0.118E-03 0.392909 0.989E-03 0.007826 0.150E-04 39043.4137 1026 -263.582929 0.118E-03 0.392845 0.988E-03 0.007825 0.150E-04 39050.7905 1027 -263.582936 0.118E-03 0.392896 0.988E-03 0.007826 0.150E-04 39057.0141 1028 -263.582936 0.118E-03 0.392886 0.987E-03 0.007826 0.150E-04 39067.4949 1029 -263.582934 0.117E-03 0.392872 0.986E-03 0.007825 0.150E-04 39072.6800 1030 -263.582932 0.117E-03 0.392866 0.985E-03 0.007825 0.150E-04 39077.7577 1031 -263.582932 0.117E-03 0.392866 0.984E-03 0.007825 0.150E-04 39084.5550 1032 -263.582935 0.117E-03 0.392880 0.983E-03 0.007825 0.150E-04 39093.2710 1034 -263.582928 0.117E-03 0.392813 0.984E-03 0.007825 0.150E-04 39104.3442 1035 -263.582928 0.117E-03 0.392804 0.983E-03 0.007825 0.150E-04 39124.2762 1039 -263.582941 0.117E-03 0.392927 0.981E-03 0.007826 0.149E-04 39127.8043 1040 -263.582948 0.117E-03 0.392990 0.982E-03 0.007827 0.149E-04 39149.7140 1042 -263.582948 0.117E-03 0.393002 0.981E-03 0.007827 0.149E-04 39164.5014 1043 -263.582951 0.117E-03 0.393025 0.980E-03 0.007827 0.149E-04 39174.6721 1044 -263.582950 0.117E-03 0.393007 0.979E-03 0.007827 0.149E-04 39177.3965 1045 -263.582945 0.117E-03 0.392967 0.979E-03 0.007827 0.149E-04 39185.5009 1046 -263.582947 0.116E-03 0.392981 0.978E-03 0.007827 0.149E-04 39189.0836 1047 -263.582945 0.116E-03 0.392967 0.978E-03 0.007827 0.149E-04 39206.2309 1048 -263.582946 0.116E-03 0.392979 0.977E-03 0.007827 0.148E-04 39207.9289 1049 -263.582943 0.116E-03 0.392959 0.976E-03 0.007826 0.148E-04 39224.6220 1051 -263.582939 0.116E-03 0.392915 0.975E-03 0.007826 0.148E-04 39231.0945 1052 -263.582935 0.116E-03 0.392887 0.974E-03 0.007826 0.148E-04 39237.3217 1053 -263.582937 0.116E-03 0.392896 0.973E-03 0.007826 0.148E-04 39253.0591 1056 -263.582935 0.116E-03 0.392886 0.971E-03 0.007825 0.148E-04 39256.7042 1057 -263.582937 0.115E-03 0.392910 0.970E-03 0.007826 0.148E-04 39280.5403 1060 -263.582932 0.115E-03 0.392863 0.968E-03 0.007825 0.147E-04 39288.0322 1061 -263.582930 0.115E-03 0.392843 0.967E-03 0.007825 0.147E-04 39292.9948 1062 -263.582927 0.115E-03 0.392807 0.967E-03 0.007825 0.147E-04 39308.6938 1064 -263.582952 0.113E-03 0.392970 0.952E-03 0.007829 0.144E-04 39315.0510 1065 -263.582950 0.113E-03 0.392962 0.951E-03 0.007828 0.144E-04 39317.3222 1066 -263.582945 0.113E-03 0.392922 0.951E-03 0.007828 0.144E-04 39325.3653 1067 -263.582943 0.113E-03 0.392913 0.950E-03 0.007827 0.144E-04 39335.3403 1068 -263.582940 0.113E-03 0.392882 0.950E-03 0.007827 0.144E-04 39343.2275 1070 -263.582933 0.113E-03 0.392829 0.949E-03 0.007826 0.144E-04 39360.8125 1071 -263.582937 0.113E-03 0.392850 0.949E-03 0.007827 0.144E-04 39362.7963 1072 -263.582934 0.113E-03 0.392822 0.948E-03 0.007826 0.144E-04 39387.3747 1074 -263.582941 0.113E-03 0.392882 0.949E-03 0.007827 0.144E-04 39415.4207 1076 -263.582941 0.113E-03 0.392887 0.948E-03 0.007827 0.144E-04 39416.5213 1077 -263.582938 0.113E-03 0.392863 0.947E-03 0.007827 0.144E-04 39421.7984 1078 -263.582939 0.113E-03 0.392877 0.947E-03 0.007827 0.144E-04 39441.9454 1080 -263.582940 0.112E-03 0.392897 0.945E-03 0.007827 0.143E-04 39461.8989 1081 -263.582940 0.112E-03 0.392890 0.945E-03 0.007827 0.143E-04 39468.1150 1082 -263.582940 0.112E-03 0.392886 0.944E-03 0.007827 0.143E-04 39471.3355 1084 -263.582937 0.112E-03 0.392870 0.942E-03 0.007827 0.143E-04 39475.2310 1085 -263.582933 0.112E-03 0.392828 0.943E-03 0.007826 0.143E-04 39495.2303 1088 -263.582926 0.112E-03 0.392772 0.941E-03 0.007825 0.143E-04 39499.8239 1089 -263.582931 0.112E-03 0.392812 0.941E-03 0.007826 0.143E-04 39521.0275 1090 -263.582933 0.112E-03 0.392825 0.940E-03 0.007826 0.142E-04 39524.1254 1091 -263.582931 0.112E-03 0.392813 0.939E-03 0.007826 0.142E-04 39534.4800 1092 -263.582931 0.111E-03 0.392810 0.938E-03 0.007826 0.142E-04 39549.2683 1095 -263.582934 0.111E-03 0.392827 0.937E-03 0.007826 0.142E-04 39550.5308 1096 -263.582938 0.111E-03 0.392856 0.936E-03 0.007827 0.142E-04 39573.6708 1097 -263.582934 0.111E-03 0.392818 0.936E-03 0.007826 0.142E-04 39578.9779 1098 -263.582941 0.111E-03 0.392876 0.937E-03 0.007827 0.142E-04 39583.3482 1099 -263.582936 0.112E-03 0.392838 0.937E-03 0.007827 0.142E-04 39588.6293 1100 -263.582934 0.111E-03 0.392818 0.936E-03 0.007827 0.142E-04 39598.9159 1102 -263.582934 0.111E-03 0.392806 0.935E-03 0.007827 0.142E-04 39603.3922 1103 -263.582931 0.111E-03 0.392782 0.935E-03 0.007826 0.142E-04 39611.1050 1104 -263.582926 0.111E-03 0.392747 0.935E-03 0.007826 0.142E-04 39623.2154 1105 -263.582924 0.111E-03 0.392727 0.934E-03 0.007825 0.142E-04 39627.7270 1106 -263.582923 0.111E-03 0.392715 0.933E-03 0.007825 0.142E-04 39643.7343 1107 -263.582924 0.111E-03 0.392731 0.933E-03 0.007825 0.142E-04 39651.3029 1108 -263.582924 0.111E-03 0.392727 0.932E-03 0.007825 0.142E-04 39658.7520 1109 -263.582917 0.111E-03 0.392669 0.933E-03 0.007825 0.142E-04 39663.4343 1110 -263.582913 0.111E-03 0.392640 0.932E-03 0.007824 0.142E-04 39680.0715 1112 -263.582920 0.111E-03 0.392689 0.931E-03 0.007825 0.142E-04 39682.4547 1113 -263.582921 0.111E-03 0.392704 0.931E-03 0.007825 0.141E-04 39684.3317 1114 -263.582922 0.111E-03 0.392706 0.930E-03 0.007825 0.141E-04 39687.4875 1115 -263.582925 0.111E-03 0.392722 0.929E-03 0.007826 0.141E-04 39692.6707 1116 -263.582926 0.111E-03 0.392741 0.928E-03 0.007826 0.141E-04 39704.7587 1117 -263.582924 0.110E-03 0.392738 0.928E-03 0.007825 0.141E-04 39712.4978 1118 -263.582925 0.110E-03 0.392748 0.927E-03 0.007825 0.141E-04 39720.0625 1119 -263.582925 0.110E-03 0.392750 0.926E-03 0.007825 0.141E-04 39734.4589 1120 -263.582925 0.110E-03 0.392741 0.925E-03 0.007825 0.141E-04 39737.9858 1121 -263.582924 0.110E-03 0.392731 0.924E-03 0.007825 0.141E-04 39742.8137 1122 -263.582923 0.110E-03 0.392721 0.924E-03 0.007825 0.140E-04 39761.5788 1123 -263.582921 0.110E-03 0.392704 0.923E-03 0.007825 0.140E-04 39772.9048 1124 -263.582919 0.110E-03 0.392681 0.923E-03 0.007825 0.140E-04 39779.9948 1126 -263.582919 0.110E-03 0.392691 0.921E-03 0.007825 0.140E-04 39790.8512 1127 -263.582917 0.110E-03 0.392667 0.921E-03 0.007825 0.140E-04 39811.7855 1128 -263.582920 0.110E-03 0.392692 0.920E-03 0.007825 0.140E-04 39817.0826 1129 -263.582923 0.109E-03 0.392716 0.920E-03 0.007825 0.140E-04 39819.6329 1130 -263.582919 0.109E-03 0.392684 0.919E-03 0.007825 0.140E-04 39831.6545 1131 -263.582921 0.109E-03 0.392701 0.919E-03 0.007825 0.140E-04 39832.7114 1132 -263.582920 0.109E-03 0.392698 0.918E-03 0.007825 0.140E-04 39837.0870 1133 -263.582920 0.109E-03 0.392692 0.917E-03 0.007825 0.139E-04 39844.5291 1134 -263.582926 0.109E-03 0.392742 0.918E-03 0.007826 0.140E-04 39859.4993 1138 -263.582926 0.109E-03 0.392754 0.916E-03 0.007825 0.139E-04 39883.8446 1140 -263.582921 0.109E-03 0.392708 0.916E-03 0.007825 0.139E-04 39885.7190 1141 -263.582923 0.109E-03 0.392728 0.915E-03 0.007825 0.139E-04 39892.0195 1142 -263.582928 0.109E-03 0.392767 0.915E-03 0.007826 0.139E-04 39897.1411 1143 -263.582925 0.109E-03 0.392747 0.914E-03 0.007826 0.139E-04 39911.6408 1144 -263.582923 0.109E-03 0.392721 0.914E-03 0.007825 0.139E-04 39915.0014 1145 -263.582925 0.109E-03 0.392744 0.913E-03 0.007825 0.139E-04 39916.7437 1146 -263.582926 0.109E-03 0.392750 0.913E-03 0.007826 0.139E-04 39918.6216 1147 -263.582925 0.109E-03 0.392734 0.912E-03 0.007826 0.139E-04 39941.7731 1149 -263.582925 0.108E-03 0.392736 0.911E-03 0.007826 0.138E-04 39953.7746 1151 -263.582928 0.108E-03 0.392757 0.909E-03 0.007826 0.138E-04 39968.6394 1152 -263.582925 0.108E-03 0.392743 0.909E-03 0.007826 0.138E-04 39970.4614 1153 -263.582922 0.108E-03 0.392717 0.908E-03 0.007825 0.138E-04 39977.9151 1154 -263.582922 0.108E-03 0.392724 0.908E-03 0.007825 0.138E-04 39982.3114 1155 -263.582925 0.108E-03 0.392742 0.907E-03 0.007826 0.138E-04 39994.7806 1156 -263.582930 0.108E-03 0.392783 0.907E-03 0.007826 0.138E-04 40004.3505 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 7.827859085960502E-003 ------- .. >>>>> [ RES MEM : 6.458588 GB ] [ VIRT MEM : 16.729313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 106880.407957 s ] [ CPU TIME: 7605360.372264 s ] <<<<< .. * Number of generators 5242873 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.382046 GB ] [ VIRT MEM : 16.652649 GB ] <<<<< .. .. >>>>> [ WALL TIME: 106880.572768 s ] [ CPU TIME: 7605360.535966 s ] <<<<< .. * Number of selectors 5242873 * pt2_n_tasks_max 525 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9390495261683862 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.52891672 # PT2 -0.05402633 0.00010819 # rPT2 -0.05360670 0.00010735 # # E+PT2 -263.58294305 0.00010819 # E+rPT2 -263.58252343 0.00010735 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 3.988435015664863E-003 E = -263.528916723331 Variance = 0.392885167782832 +/- 9.083961398391626E-004 PT norm = 8.847518909819013E-002 +/- 7.812847133068792E-005 PT2 = -5.402632813822259E-002 +/- 1.081932826016264E-004 rPT2 = -5.360670242557220E-002 +/- 1.073529389232714E-004 E+PT2 = -263.582943051469 +/- 1.081932826016264E-004 E+rPT2 = -263.582523425756 +/- 1.073529389232714E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.24881314214 Vee = 296.286877017864 Vecp = 0.000000000000000E+000 T = 263.350975230288 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0620 -263.60345535 -0.0709 -263.60495560 -0.0808 -263.60517304 -0.0920 -263.60450889 -0.1042 -263.60443708 -0.1185 -263.60390882 -0.1349 -263.60405133 =========== =================== * Number of unique alpha determinants 632614 * Number of unique beta determinants 632420 .. >>>>> [ RES MEM : 9.248440 GB ] [ VIRT MEM : 19.614567 GB ] <<<<< .. .. >>>>> [ WALL TIME: 117271.615934 s ] [ CPU TIME: 7617034.210360 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) 18.00819271430373 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.5289167233 0.003988 0.167E-02 1 -263.5393999840 0.003562 0.961E-04 2 -263.5395851986 0.003537 0.649E-05 3 -263.5396086883 0.003536 0.124E-05 4 -263.5396136131 0.003527 0.261E-06 5 -263.5396146054 0.003516 0.580E-07 6 -263.5396148247 0.003512 0.155E-07 7 -263.5396148841 0.003510 0.451E-08 8 -263.5396149003 0.003510 0.123E-08 9 -263.5396149043 0.003509 0.261E-09 10 -263.5396149052 0.003509 0.515E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 19.827557 GB ] [ VIRT MEM : 31.744240 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170949.127999 s ] [ CPU TIME: 7676725.843621 s ] <<<<< .. .. >>>>> [ RES MEM : 8.890079 GB ] [ VIRT MEM : 18.929771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170950.207606 s ] [ CPU TIME: 7676731.278346 s ] <<<<< .. * Energy of state 1 -263.5396149051737 * S^2 of state 1 0.3509050378064752E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 8.910191 GB ] [ VIRT MEM : 18.959557 GB ] <<<<< .. .. >>>>> [ WALL TIME: 171017.369732 s ] [ CPU TIME: 7677262.557213 s ] <<<<< .. * Number of generators 10485746 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 9.118084 GB ] [ VIRT MEM : 19.459965 GB ] <<<<< .. .. >>>>> [ WALL TIME: 171022.912771 s ] [ CPU TIME: 7677439.442770 s ] <<<<< .. * Number of selectors 10485746 * pt2_n_tasks_max 870 * PT2 Energy denominator -263.5396149051737 .. >>>>> [ RES MEM : 10.524742 GB ] [ VIRT MEM : 20.870937 GB ] <<<<< .. .. >>>>> [ WALL TIME: 171028.894821 s ] [ CPU TIME: 7677941.558479 s ] <<<<< .. * Number of generators 10485746 * Number of comb teeth 100 .. >>>>> [ RES MEM : 10.524742 GB ] [ VIRT MEM : 20.870937 GB ] <<<<< .. .. >>>>> [ WALL TIME: 171029.028678 s ] [ CPU TIME: 7677941.692176 s ] <<<<< .. * Number of selectors 10485746 * pt2_n_tasks_max 870 * Number of tasks 11122473 * Number of fragmented tasks 11597 * Number of threads for PT2 128 * Memory (Gb) 59.15755923621357 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== ===========