~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 tetrazine as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 25/05/2021 23:02:10 =============== Quantum Package =============== Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 Git Date : Fri Apr 23 23:57:13 2021 +0200 Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e EZFIO Dir : tetrazine Task server running : tcp://10.131.5.81:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012852 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000430 s ] [ CPU TIME: 0.023369 s ] <<<<< .. * mo_num 94 MO map initialized: 9970345 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016296 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.040594 s ] [ CPU TIME: 0.610343 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.270305 s ] [ CPU TIME: 29.783735 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.272402 s ] [ CPU TIME: 30.049750 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.274138 s ] [ CPU TIME: 30.270812 s ] <<<<< .. AO map initialized : 12753775 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.344627 s ] [ CPU TIME: 39.218432 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.345334 s ] [ CPU TIME: 39.308223 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.346010 s ] [ CPU TIME: 39.394524 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016846 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.349900 s ] [ CPU TIME: 39.850024 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.353397 s ] [ CPU TIME: 40.276591 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.357549 s ] [ CPU TIME: 40.750255 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.358625 s ] [ CPU TIME: 40.887633 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017094 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.361682 s ] [ CPU TIME: 41.270998 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.019569 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.474566 s ] [ CPU TIME: 51.604907 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.477006 s ] [ CPU TIME: 51.918958 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.480011 s ] [ CPU TIME: 52.301407 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019825 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.482583 s ] [ CPU TIME: 52.628603 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019825 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.485059 s ] [ CPU TIME: 52.943580 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 1.260543 C 6.000000 0.000000 0.000000 -1.260543 N 7.000000 0.000000 1.194211 0.661330 N 7.000000 0.000000 -1.194211 0.661330 N 7.000000 0.000000 1.194211 -0.661330 N 7.000000 0.000000 -1.194211 -0.661330 H 1.000000 0.000000 0.000000 2.338174 H 1.000000 0.000000 0.000000 -2.338174 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0776 Angstrom Sorting the map AO integrals provided: Size of AO map : 73.1072196960449 MB Number of AO integrals : 6529765 cpu time : 286.706979000000 s wall time : 2.50459599494934 s ( x 114.472345870616 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.121761 GB ] [ VIRT MEM : 8.897217 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.780098 s ] [ CPU TIME: 317.019077 s ] <<<<< .. Read mo_coef Buffers : 29.37022 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.744591 GB ] [ VIRT MEM : 11.083763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.960086 s ] [ CPU TIME: 333.366387 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.744591 GB ] [ VIRT MEM : 11.083763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.960794 s ] [ CPU TIME: 333.460659 s ] <<<<< .. 2.000000 % in 2.51248502731323 s 97.3198852539062 MB Molecular integrals provided: Size of MO map 97.4117431640625 MB Number of MO integrals: 5191632 cpu time : 292.683802000000 s wall time : 3.15844798088074 s ( x 92.6669692746957 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.544655 GB ] [ VIRT MEM : 9.436184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.949074 s ] [ CPU TIME: 611.164799 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.544655 GB ] [ VIRT MEM : 9.436184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.953927 s ] [ CPU TIME: 611.777684 s ] <<<<< .. * mo_label Natural * Number of determinants 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.544655 GB ] [ VIRT MEM : 9.436184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.969201 s ] [ CPU TIME: 613.722029 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.544655 GB ] [ VIRT MEM : 9.436184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.969907 s ] [ CPU TIME: 613.809116 s ] <<<<< .. * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.547543 GB ] [ VIRT MEM : 9.439171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.977207 s ] [ CPU TIME: 614.742183 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.548523 GB ] [ VIRT MEM : 9.443081 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.988308 s ] [ CPU TIME: 616.153070 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.548523 GB ] [ VIRT MEM : 9.443081 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.989013 s ] [ CPU TIME: 616.242993 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.274540 GB ] [ VIRT MEM : 11.564854 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.144125 s ] [ CPU TIME: 636.088094 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.274540 GB ] [ VIRT MEM : 11.564854 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.144819 s ] [ CPU TIME: 636.180846 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.274540 GB ] [ VIRT MEM : 11.564854 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.146877 s ] [ CPU TIME: 636.440597 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 1.279846 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.170039 s ] [ CPU TIME: 639.391506 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.279846 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.219335 s ] [ CPU TIME: 645.682326 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.279846 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.220073 s ] [ CPU TIME: 645.777312 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.279846 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.255300 s ] [ CPU TIME: 650.285621 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.280022 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.275285 s ] [ CPU TIME: 652.823999 s ] <<<<< .. .. >>>>> [ RES MEM : 1.280022 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.275531 s ] [ CPU TIME: 652.857709 s ] <<<<< .. * Nuclear repulsion energy 212.8576743830178 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.280022 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.280037 s ] [ CPU TIME: 653.427662 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.285469 GB ] [ VIRT MEM : 11.627949 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.302178 s ] [ CPU TIME: 656.243234 s ] <<<<< .. .. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.628082 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.471193 s ] [ CPU TIME: 677.699290 s ] <<<<< .. .. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.472008 s ] [ CPU TIME: 677.804376 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.476288 s ] [ CPU TIME: 678.348177 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.477105 s ] [ CPU TIME: 678.452216 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.477761 s ] [ CPU TIME: 678.537262 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.478427 s ] [ CPU TIME: 678.620478 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.482326 s ] [ CPU TIME: 679.115699 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.536155 s ] [ CPU TIME: 685.951535 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.544178 s ] [ CPU TIME: 686.971594 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.556015 s ] [ CPU TIME: 688.475708 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.327747 GB ] [ VIRT MEM : 11.689720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.570880 s ] [ CPU TIME: 690.241772 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.327747 GB ] [ VIRT MEM : 11.689720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.571336 s ] [ CPU TIME: 690.304103 s ] <<<<< .. * Energy of state 1 -294.6119832057059 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.327957 GB ] [ VIRT MEM : 11.689915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.764719 s ] [ CPU TIME: 714.867388 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.327957 GB ] [ VIRT MEM : 11.689915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.765464 s ] [ CPU TIME: 714.962672 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.327957 GB ] [ VIRT MEM : 11.689915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.772439 s ] [ CPU TIME: 715.848815 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.327957 GB ] [ VIRT MEM : 11.689915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.776035 s ] [ CPU TIME: 716.305765 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ RES MEM : 1.328201 GB ] [ VIRT MEM : 11.689915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.776663 s ] [ CPU TIME: 716.386792 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 1.328423 GB ] [ VIRT MEM : 11.690010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.784142 s ] [ CPU TIME: 717.336139 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.6119832057059 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of active MOs 88 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 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.332767 GB ] [ VIRT MEM : 11.693501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.810886 s ] [ CPU TIME: 719.003065 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 1.332832 GB ] [ VIRT MEM : 11.693501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.980517 s ] [ CPU TIME: 740.718858 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 1.332832 GB ] [ VIRT MEM : 11.693501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.000047 s ] [ CPU TIME: 742.749007 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 1.332832 GB ] [ VIRT MEM : 11.693501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.000963 s ] [ CPU TIME: 742.749601 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 1.332832 GB ] [ VIRT MEM : 11.693501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.001487 s ] [ CPU TIME: 742.749830 s ] <<<<< .. Overlap of perturbed states: 0.628621299606824 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio -0.5045087331235640E-02 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.61198321 # PT2 -1.21985887 0.00000000 # rPT2 -0.74901321 0.00000000 # # E+PT2 -295.83184208 0.00000000 # E+rPT2 -295.36099642 0.00000000 # ============ ============================= N_det = 1 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -294.611983205706 Variance = 3.07680304334232 +/- 0.000000000000000E+000 PT norm = 0.792856418027138 +/- 0.000000000000000E+000 PT2 = -1.21985887423926 +/- 0.000000000000000E+000 rPT2 = -0.749013214142385 +/- 0.000000000000000E+000 E+PT2 = -295.831842079945 +/- 0.000000000000000E+000 E+rPT2 = -295.360996419848 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.333115 GB ] [ VIRT MEM : 11.693501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.286456 s ] [ CPU TIME: 743.037277 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 212.857674383018 Ven = -1115.39747626138 Vee = 313.479535109837 Vecp = 0.000000000000000E+000 T = 294.448283562814 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.341946 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.389871 s ] [ CPU TIME: 756.038214 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.341949 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.414930 s ] [ CPU TIME: 759.219240 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.341949 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.445311 s ] [ CPU TIME: 763.071401 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.341949 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.510375 s ] [ CPU TIME: 771.309818 s ] <<<<< .. * Saved determinants 5 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.342480 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.866713 s ] [ CPU TIME: 816.422818 s ] <<<<< .. * Energy of state 1 -294.6475323448585 * S^2 of state 1 0.1313702691282186E-01 * Saved determinants 5 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.342659 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.113665 s ] [ CPU TIME: 846.839777 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 4 .. >>>>> [ RES MEM : 1.342659 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.114127 s ] [ CPU TIME: 846.898241 s ] <<<<< .. * Number of selectors 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.6475323448585 * Estimated memory/thread (Gb) 0.7450580596923828E-06 Overlap of perturbed states: 0.510486529617071 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4103173236846448E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.64753234 # PT2 -1.12222983 0.00000000 # rPT2 -0.74295918 0.00000000 # # E+PT2 -295.76976217 0.00000000 # E+rPT2 -295.39049152 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 1.313702691282186E-002 E = -294.647532344859 Variance = 3.01018931375218 +/- 0.000000000000000E+000 PT norm = 0.714483400518914 +/- 0.000000000000000E+000 PT2 = -1.12222982780342 +/- 0.000000000000000E+000 rPT2 = -0.742959176264832 +/- 0.000000000000000E+000 E+PT2 = -295.769762172662 +/- 0.000000000000000E+000 E+rPT2 = -295.390491521123 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.51389840855 Vee = 313.478782787804 Vecp = 0.000000000000000E+000 T = 294.529908892872 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7490 -299.01016761 =========== =================== * Saved determinants 10 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.350491 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.894797 s ] [ CPU TIME: 928.712657 s ] <<<<< .. * Energy of state 1 -294.6739099386144 * S^2 of state 1 0.3173523354771322E-01 * Saved determinants 10 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.350502 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.410575 s ] [ CPU TIME: 990.055305 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 8 * Number of unique alpha determinants 8 .. >>>>> [ RES MEM : 1.350502 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.411019 s ] [ CPU TIME: 990.113116 s ] <<<<< .. * Number of selectors 10 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.6739099386144 * Estimated memory/thread (Gb) 0.1490116119384766E-05 Overlap of perturbed states: 0.440421778870338 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7382553005613902E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.67390994 # PT2 -1.05111822 0.00000000 # rPT2 -0.72972947 0.00000000 # # E+PT2 -295.72502816 0.00000000 # E+rPT2 -295.40363941 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 3.173523354771322E-002 E = -294.673909938614 Variance = 2.94778408089222 +/- 0.000000000000000E+000 PT norm = 0.663642809702883 +/- 0.000000000000000E+000 PT2 = -1.05111822432179 +/- 0.000000000000000E+000 rPT2 = -0.729729472117632 +/- 0.000000000000000E+000 E+PT2 = -295.725028162936 +/- 0.000000000000000E+000 E+rPT2 = -295.403639410732 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.60141661952 Vee = 313.468886398382 Vecp = 0.000000000000000E+000 T = 294.600945899508 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7430 -296.12885612 -0.7490 -296.87600653 =========== =================== * Saved determinants 20 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.352104 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.343852 s ] [ CPU TIME: 1094.693134 s ] <<<<< .. * Energy of state 1 -294.7007710834121 * S^2 of state 1 0.7315059664105697E-01 * Saved determinants 20 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.352123 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.598844 s ] [ CPU TIME: 1127.069710 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 13 * Number of unique alpha determinants 13 .. >>>>> [ RES MEM : 1.352123 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.599306 s ] [ CPU TIME: 1127.131812 s ] <<<<< .. * Number of selectors 20 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.7007710834121 * Estimated memory/thread (Gb) 0.2980232238769531E-05 Overlap of perturbed states: 0.392182243830609 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1070668976670952 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.70077108 # PT2 -0.98723787 0.00000000 # rPT2 -0.70912977 0.00000000 # # E+PT2 -295.68800895 0.00000000 # E+rPT2 -295.40990085 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 7.315059664105697E-002 E = -294.700771083412 Variance = 2.87545933257405 +/- 0.000000000000000E+000 PT norm = 0.626244555928919 +/- 0.000000000000000E+000 PT2 = -0.987237871552816 +/- 0.000000000000000E+000 rPT2 = -0.709129767979526 +/- 0.000000000000000E+000 E+PT2 = -295.688008954965 +/- 0.000000000000000E+000 E+rPT2 = -295.409900851392 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.65959687464 Vee = 313.447152463850 Vecp = 0.000000000000000E+000 T = 294.653998944362 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7297 -295.62544637 -0.7430 -295.80152819 -0.7490 -296.15682925 =========== =================== * Saved determinants 40 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.354309 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.259904 s ] [ CPU TIME: 1194.777625 s ] <<<<< .. * Energy of state 1 -294.7284023993330 * S^2 of state 1 0.4865797023031603E-01 * Saved determinants 40 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.354546 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.519859 s ] [ CPU TIME: 1227.773696 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 19 * Number of unique alpha determinants 19 .. >>>>> [ RES MEM : 1.354546 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.520301 s ] [ CPU TIME: 1227.831958 s ] <<<<< .. * Number of selectors 40 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.7284023993330 * Estimated memory/thread (Gb) 0.5960464477539062E-05 Overlap of perturbed states: 0.359479744153758 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1404551972159044 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.72840240 # PT2 -0.93728268 0.00000000 # rPT2 -0.68944218 0.00000000 # # E+PT2 -295.66568508 0.00000000 # E+rPT2 -295.41784458 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 4.865797023031603E-002 E = -294.728402399333 Variance = 2.80750142148989 +/- 0.000000000000000E+000 PT norm = 0.599566296712681 +/- 0.000000000000000E+000 PT2 = -0.937282681215362 +/- 0.000000000000000E+000 rPT2 = -0.689442182015589 +/- 0.000000000000000E+000 E+PT2 = -295.665685080548 +/- 0.000000000000000E+000 E+rPT2 = -295.417844581349 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.67432124292 Vee = 313.409674660392 Vecp = 0.000000000000000E+000 T = 294.678569800177 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7091 -295.69602711 -0.7297 -295.66033946 -0.7430 -295.74732732 -0.7490 -295.96134316 =========== =================== * Saved determinants 80 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.358402 GB ] [ VIRT MEM : 11.900936 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.326986 s ] [ CPU TIME: 1313.316013 s ] <<<<< .. * Energy of state 1 -294.7617803731240 * S^2 of state 1 0.3214938575434315E-01 * Saved determinants 80 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.358612 GB ] [ VIRT MEM : 11.900936 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.615303 s ] [ CPU TIME: 1349.877149 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 30 * Number of unique alpha determinants 30 .. >>>>> [ RES MEM : 1.358612 GB ] [ VIRT MEM : 11.900936 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.615744 s ] [ CPU TIME: 1349.935722 s ] <<<<< .. * Number of selectors 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.7617803731240 * Estimated memory/thread (Gb) 0.1192092895507812E-04 Overlap of perturbed states: 0.320104301196047 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1798750825023249 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.76178037 # PT2 -0.87898414 0.00000000 # rPT2 -0.66584446 0.00000000 # # E+PT2 -295.64076451 0.00000000 # E+rPT2 -295.42762484 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 3.214938575434315E-002 E = -294.761780373124 Variance = 2.73215785698040 +/- 0.000000000000000E+000 PT norm = 0.565777607542086 +/- 0.000000000000000E+000 PT2 = -0.878984141335074 +/- 0.000000000000000E+000 rPT2 = -0.665844464364439 +/- 0.000000000000000E+000 E+PT2 = -295.640764514459 +/- 0.000000000000000E+000 E+rPT2 = -295.427624837488 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.69358792277 Vee = 313.374347439290 Vecp = 0.000000000000000E+000 T = 294.699785727336 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6894 -295.70358921 -0.7091 -295.70034061 -0.7297 -295.67927323 -0.7430 -295.72680238 -0.7490 -295.86433270 =========== =================== * Saved determinants 160 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.363342 GB ] [ VIRT MEM : 12.078823 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.648542 s ] [ CPU TIME: 1468.263426 s ] <<<<< .. * Energy of state 1 -294.7968732392682 * S^2 of state 1 0.3221735035376708E-01 * Saved determinants 160 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.363369 GB ] [ VIRT MEM : 12.078823 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.933510 s ] [ CPU TIME: 1504.336678 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 54 * Number of unique alpha determinants 54 .. >>>>> [ RES MEM : 1.363369 GB ] [ VIRT MEM : 12.078823 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.934029 s ] [ CPU TIME: 1504.404439 s ] <<<<< .. * Number of selectors 160 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.7968732392682 * Estimated memory/thread (Gb) 0.2384185791015625E-04 Overlap of perturbed states: 0.283380908257122 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2209135437292232 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.79687324 # PT2 -0.81980332 0.00000000 # rPT2 -0.63878410 0.00000000 # # E+PT2 -295.61667655 0.00000000 # E+rPT2 -295.43565734 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 3.221735035376708E-002 E = -294.796873239268 Variance = 2.64870259344978 +/- 0.000000000000000E+000 PT norm = 0.532335334405976 +/- 0.000000000000000E+000 PT2 = -0.819803315161497 +/- 0.000000000000000E+000 rPT2 = -0.638784097446813 +/- 0.000000000000000E+000 E+PT2 = -295.616676554430 +/- 0.000000000000000E+000 E+rPT2 = -295.435657336715 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.70782986786 Vee = 313.333225087263 Vecp = 0.000000000000000E+000 T = 294.720057158316 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6658 -295.62527165 -0.6894 -295.65988023 -0.7091 -295.67230637 -0.7297 -295.66783173 -0.7430 -295.70030998 -0.7490 -295.79472796 =========== =================== * Saved determinants 320 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.372208 GB ] [ VIRT MEM : 12.292351 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.123280 s ] [ CPU TIME: 1648.474538 s ] <<<<< .. * Energy of state 1 -294.8388192504368 * S^2 of state 1 0.3655655116766836E-01 * Saved determinants 320 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.372391 GB ] [ VIRT MEM : 12.292351 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.241498 s ] [ CPU TIME: 1663.299673 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 101 * Number of unique alpha determinants 101 .. >>>>> [ RES MEM : 1.372391 GB ] [ VIRT MEM : 12.292351 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.242137 s ] [ CPU TIME: 1663.383570 s ] <<<<< .. * Number of selectors 320 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.8388192504368 * Estimated memory/thread (Gb) 0.4768371582031250E-04 Overlap of perturbed states: 0.247663524068078 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2696095711808499 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.83881925 # PT2 -0.75399842 0.00000000 # rPT2 -0.60432834 0.00000000 # # E+PT2 -295.59281768 0.00000000 # E+rPT2 -295.44314759 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 3.655655116766836E-002 E = -294.838819250437 Variance = 2.54069888319940 +/- 0.000000000000000E+000 PT norm = 0.497658039288102 +/- 0.000000000000000E+000 PT2 = -0.753998424646106 +/- 0.000000000000000E+000 rPT2 = -0.604328338611400 +/- 0.000000000000000E+000 E+PT2 = -295.592817675083 +/- 0.000000000000000E+000 E+rPT2 = -295.443147589048 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.72077704532 Vee = 313.277466779673 Vecp = 0.000000000000000E+000 T = 294.746816632196 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6388 -295.57452103 -0.6658 -295.59504945 -0.6894 -295.62173613 -0.7091 -295.63798255 -0.7297 -295.64280491 -0.7430 -295.66774018 -0.7490 -295.73429715 =========== =================== * Saved determinants 640 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.392704 GB ] [ VIRT MEM : 12.825745 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.027163 s ] [ CPU TIME: 1880.818630 s ] <<<<< .. * Energy of state 1 -294.8875065376438 * S^2 of state 1 0.4121930980295490E-01 * Saved determinants 640 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.392796 GB ] [ VIRT MEM : 12.825745 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.342837 s ] [ CPU TIME: 1920.645986 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 191 * Number of unique alpha determinants 191 .. >>>>> [ RES MEM : 1.392796 GB ] [ VIRT MEM : 12.825745 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.343678 s ] [ CPU TIME: 1920.758557 s ] <<<<< .. * Number of selectors 640 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.8875065376438 * Estimated memory/thread (Gb) 0.9536743164062500E-04 Overlap of perturbed states: 0.212185900879717 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3253143387546720 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.88750654 # PT2 -0.68321686 0.00000000 # rPT2 -0.56362383 0.00000000 # # E+PT2 -295.57072339 0.00000000 # E+rPT2 -295.45113036 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 4.121930980295490E-002 E = -294.887506537644 Variance = 2.41335289411036 +/- 0.000000000000000E+000 PT norm = 0.460636408547693 +/- 0.000000000000000E+000 PT2 = -0.683216855140290 +/- 0.000000000000000E+000 rPT2 = -0.563623825887152 +/- 0.000000000000000E+000 E+PT2 = -295.570723392784 +/- 0.000000000000000E+000 E+rPT2 = -295.451130363531 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.70661740157 Vee = 313.197664433350 Vecp = 0.000000000000000E+000 T = 294.763772047559 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6043 -295.56166557 -0.6388 -295.56711839 -0.6658 -295.57960005 -0.6894 -295.59804247 -0.7091 -295.61218029 -0.7297 -295.61961137 -0.7430 -295.63901387 =========== =================== * Number of unique alpha determinants 338 * Number of unique beta determinants 339 * Saved determinants 1280 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.399689 GB ] [ VIRT MEM : 12.841381 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.641150 s ] [ CPU TIME: 2209.825158 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.399689 GB ] [ VIRT MEM : 12.841381 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.641893 s ] [ CPU TIME: 2209.921676 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.399689 GB ] [ VIRT MEM : 12.841381 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.642592 s ] [ CPU TIME: 2210.013612 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.399689 GB ] [ VIRT MEM : 12.841381 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.643258 s ] [ CPU TIME: 2210.098377 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.399689 GB ] [ VIRT MEM : 12.841381 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.644313 s ] [ CPU TIME: 2210.232264 s ] <<<<< .. .. >>>>> [ RES MEM : 1.399689 GB ] [ VIRT MEM : 12.841381 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.644568 s ] [ CPU TIME: 2210.265444 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) 0.3715857863426208E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -294.8875065376 0.041219 0.236E-01 1 -294.9445220909 0.043523 0.290E-03 2 -294.9450130395 0.043943 0.921E-05 3 -294.9450275551 0.043755 0.356E-06 4 -294.9450281539 0.043709 0.109E-07 5 -294.9450281735 0.043705 0.417E-09 6 -294.9450281743 0.043705 0.174E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.400681 GB ] [ VIRT MEM : 12.842438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.688713 s ] [ CPU TIME: 2215.882326 s ] <<<<< .. .. >>>>> [ RES MEM : 1.400681 GB ] [ VIRT MEM : 12.842438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.688989 s ] [ CPU TIME: 2215.918127 s ] <<<<< .. * Energy of state 1 -294.9450281742752 * S^2 of state 1 0.4370525818585506E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.400738 GB ] [ VIRT MEM : 12.842438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.924523 s ] [ CPU TIME: 2245.379547 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 68 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.400738 GB ] [ VIRT MEM : 12.842438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.929679 s ] [ CPU TIME: 2246.038129 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.9450281742752 .. >>>>> [ RES MEM : 1.400768 GB ] [ VIRT MEM : 12.842438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.931519 s ] [ CPU TIME: 2246.274002 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 68 .. >>>>> [ RES MEM : 1.400768 GB ] [ VIRT MEM : 12.842438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.935986 s ] [ CPU TIME: 2246.843114 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) 0.3304867297410965E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.551647 0.107E-02 2.255066 0.565E-02 0.177956 0.206E-03 1.2359 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.178040290112350 ------- .. >>>>> [ RES MEM : 1.424652 GB ] [ VIRT MEM : 12.858078 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.478839 s ] [ CPU TIME: 2441.238134 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 68 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.424652 GB ] [ VIRT MEM : 12.858078 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.484449 s ] [ CPU TIME: 2441.965773 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3899077028611337 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.94502817 # PT2 -0.60696822 0.00044829 # rPT2 -0.51523553 0.00038054 # # E+PT2 -295.55199639 0.00044829 # E+rPT2 -295.46026371 0.00038054 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 4.370525818585506E-002 E = -294.945028174275 Variance = 2.25645254492018 +/- 2.264817176183288E-003 PT norm = 0.421948207855360 +/- 1.112881715423026E-004 PT2 = -0.606968217329983 +/- 4.482915525411697E-004 rPT2 = -0.515235533474068 +/- 3.805400853466700E-004 E+PT2 = -295.551996391605 +/- 4.482915525411697E-004 E+rPT2 = -295.460263707749 +/- 3.805400853466700E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.67115395801 Vee = 313.088114967220 Vecp = 0.000000000000000E+000 T = 294.780336433495 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5636 -295.55751499 -0.6043 -295.55924396 -0.6388 -295.56272158 -0.6658 -295.57063528 -0.6894 -295.58317926 -0.7091 -295.59416398 -0.7297 -295.60137519 =========== =================== * Number of unique alpha determinants 612 * Number of unique beta determinants 611 * Saved determinants 2560 .. >>>>> [ RES MEM : 1.425339 GB ] [ VIRT MEM : 12.858078 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.026778 s ] [ CPU TIME: 2510.200259 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) 0.6941724568605423E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -294.9450281743 0.043705 0.263E-01 1 -295.0137280807 0.045033 0.967E-03 2 -295.0146267372 0.044692 0.162E-04 3 -295.0146559330 0.044520 0.436E-06 4 -295.0146567513 0.044500 0.118E-07 5 -295.0146567746 0.044497 0.405E-09 6 -295.0146567755 0.044496 0.200E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.427010 GB ] [ VIRT MEM : 12.859303 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.091194 s ] [ CPU TIME: 2518.401146 s ] <<<<< .. .. >>>>> [ RES MEM : 1.427010 GB ] [ VIRT MEM : 12.859303 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.091458 s ] [ CPU TIME: 2518.437918 s ] <<<<< .. * Energy of state 1 -295.0146567755355 * S^2 of state 1 0.4449581196672132E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.427017 GB ] [ VIRT MEM : 12.859303 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.340682 s ] [ CPU TIME: 2549.273542 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 87 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.427017 GB ] [ VIRT MEM : 12.859303 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.344093 s ] [ CPU TIME: 2549.709691 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * PT2 Energy denominator -295.0146567755355 .. >>>>> [ RES MEM : 1.427162 GB ] [ VIRT MEM : 12.859303 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.346234 s ] [ CPU TIME: 2549.983953 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 87 .. >>>>> [ RES MEM : 1.427162 GB ] [ VIRT MEM : 12.859303 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.348721 s ] [ CPU TIME: 2550.301626 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) 0.5760287195444107E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.536866 0.516E-03 2.068901 0.207E-02 0.142831 0.186E-03 2.0554 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.142861068350672 ------- .. >>>>> [ RES MEM : 1.476994 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.703759 s ] [ CPU TIME: 2847.753216 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 87 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.476994 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.706282 s ] [ CPU TIME: 2848.077879 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4661157441130102 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.01465678 # PT2 -0.52218661 0.00014104 # rPT2 -0.45691172 0.00012341 # # E+PT2 -295.53684339 0.00014104 # E+rPT2 -295.47156849 0.00012341 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 4.449581196672132E-002 E = -295.014656775536 Variance = 2.06779534982343 +/- 1.284102007942093E-003 PT norm = 0.377969665913380 +/- 6.192285276327283E-005 PT2 = -0.522186612509628 +/- 1.410411504774193E-004 rPT2 = -0.456911716542436 +/- 1.234105827762283E-004 E+PT2 = -295.536843388045 +/- 1.410411504774193E-004 E+rPT2 = -295.471568492078 +/- 1.234105827762283E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.63651439853 Vee = 312.966039854208 Vecp = 0.000000000000000E+000 T = 294.798143385773 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5152 -295.56013074 -0.5636 -295.55907401 -0.6043 -295.55945307 -0.6388 -295.56129550 -0.6658 -295.56615755 -0.6894 -295.57446468 -0.7091 -295.58245702 =========== =================== * Number of unique alpha determinants 1069 * Number of unique beta determinants 1070 * Saved determinants 5120 .. >>>>> [ RES MEM : 1.480209 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.018147 s ] [ CPU TIME: 2885.845768 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) 0.1293155178427696E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.0146567755 0.044496 0.258E-01 1 -295.0903265178 0.045801 0.352E-03 2 -295.0910275819 0.045545 0.141E-04 3 -295.0910537220 0.045461 0.579E-06 4 -295.0910548738 0.045422 0.162E-07 5 -295.0910549102 0.045421 0.515E-09 6 -295.0910549115 0.045421 0.244E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.485458 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.050698 s ] [ CPU TIME: 2890.013643 s ] <<<<< .. .. >>>>> [ RES MEM : 1.485458 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.051013 s ] [ CPU TIME: 2890.054435 s ] <<<<< .. * Energy of state 1 -295.0910549114548 * S^2 of state 1 0.4542140195402679E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.485516 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.261517 s ] [ CPU TIME: 2915.195250 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.485516 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.264210 s ] [ CPU TIME: 2915.539366 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * PT2 Energy denominator -295.0910549114548 .. >>>>> [ RES MEM : 1.485676 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.266755 s ] [ CPU TIME: 2915.864966 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 100 .. >>>>> [ RES MEM : 1.485676 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.267949 s ] [ CPU TIME: 2916.017079 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) 0.1067105248570442 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.526913 0.714E-03 1.851247 0.374E-02 0.110671 0.236E-03 3.7467 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.110848355118298 ------- .. >>>>> [ RES MEM : 1.584652 GB ] [ VIRT MEM : 13.011951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.366792 s ] [ CPU TIME: 3437.608068 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.584652 GB ] [ VIRT MEM : 13.011951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.368287 s ] [ CPU TIME: 3437.804769 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5474271346256692 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.09105491 # PT2 -0.43651141 0.00016643 # rPT2 -0.39295319 0.00014982 # # E+PT2 -295.52756632 0.00016643 # E+rPT2 -295.48400810 0.00014982 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 4.542140195402679E-002 E = -295.091054911455 Variance = 1.85331673879893 +/- 9.498990727241210E-004 PT norm = 0.332938966055789 +/- 7.300361631452674E-005 PT2 = -0.436511407622823 +/- 1.664257155104023E-004 rPT2 = -0.392953192586163 +/- 1.498185731144906E-004 E+PT2 = -295.527566319078 +/- 1.664257155104023E-004 E+rPT2 = -295.484008104041 +/- 1.498185731144906E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.60768586440 Vee = 312.843142998463 Vecp = 0.000000000000000E+000 T = 294.815813571466 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4569 -295.56043553 -0.5152 -295.56030605 -0.5636 -295.55972435 -0.6043 -295.55978755 -0.6388 -295.56081357 -0.6658 -295.56387846 -0.6894 -295.56943251 =========== =================== * Number of unique alpha determinants 1877 * Number of unique beta determinants 1877 * Saved determinants 10240 .. >>>>> [ RES MEM : 1.585373 GB ] [ VIRT MEM : 13.011951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.884990 s ] [ CPU TIME: 3500.225914 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) 0.2433907240629196E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.0910549115 0.045421 0.241E-01 1 -295.1689093612 0.038043 0.901E-03 2 -295.1699816169 0.036841 0.263E-04 3 -295.1700328058 0.036661 0.114E-05 4 -295.1700351082 0.036623 0.452E-07 5 -295.1700352028 0.036626 0.129E-08 6 -295.1700352056 0.036627 0.403E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.593098 GB ] [ VIRT MEM : 13.021740 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.968543 s ] [ CPU TIME: 3510.902571 s ] <<<<< .. .. >>>>> [ RES MEM : 1.590698 GB ] [ VIRT MEM : 13.016846 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.969252 s ] [ CPU TIME: 3510.996368 s ] <<<<< .. * Energy of state 1 -295.1700352055816 * S^2 of state 1 0.3662681179620721E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.590923 GB ] [ VIRT MEM : 13.016846 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.136307 s ] [ CPU TIME: 3528.909654 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.590923 GB ] [ VIRT MEM : 13.016846 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.140361 s ] [ CPU TIME: 3529.429674 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * PT2 Energy denominator -295.1700352055816 .. >>>>> [ RES MEM : 1.587410 GB ] [ VIRT MEM : 13.011951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.144406 s ] [ CPU TIME: 3529.948278 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 .. >>>>> [ RES MEM : 1.583755 GB ] [ VIRT MEM : 13.008041 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.146126 s ] [ CPU TIME: 3530.166974 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * Number of tasks 10626 * Number of fragmented tasks 386 * Number of threads for PT2 128 * Memory (Gb) 0.2049913734197616 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.524275 0.143E-02 1.619939 0.852E-02 0.083165 0.279E-03 3.6462 20 -295.524747 0.315E-03 1.623590 0.170E-02 0.083233 0.706E-04 4.8821 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 8.318557257929758E-002 ------- .. >>>>> [ RES MEM : 1.822842 GB ] [ VIRT MEM : 13.250736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.532120 s ] [ CPU TIME: 4213.386416 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.822842 GB ] [ VIRT MEM : 13.250736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.533662 s ] [ CPU TIME: 4213.588881 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6286834886736324 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.17003521 # PT2 -0.35461229 0.00025339 # rPT2 -0.32737908 0.00023393 # # E+PT2 -295.52464750 0.00025339 # E+rPT2 -295.49741428 0.00023393 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 3.662681179620721E-002 E = -295.170035205582 Variance = 1.62401329178232 +/- 1.492666985913611E-003 PT norm = 0.288419091911922 +/- 1.031036916058124E-004 PT2 = -0.354612293551558 +/- 2.533943049945921E-004 rPT2 = -0.327379077536225 +/- 2.339343427472043E-004 E+PT2 = -295.524647499133 +/- 2.533943049945921E-004 E+rPT2 = -295.497414283118 +/- 2.339343427472043E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.59309624692 Vee = 312.719872885400 Vecp = 0.000000000000000E+000 T = 294.845513772921 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3930 -295.56434470 -0.4569 -295.56263734 -0.5152 -295.56187258 -0.5636 -295.56117971 -0.6043 -295.56096066 -0.6388 -295.56144273 -0.6658 -295.56336739 =========== =================== * Number of unique alpha determinants 3234 * Number of unique beta determinants 3235 * Saved determinants 20480 .. >>>>> [ RES MEM : 1.823807 GB ] [ VIRT MEM : 13.242916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.948249 s ] [ CPU TIME: 4334.328059 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) 0.4581038653850555E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.1700352056 0.036627 0.209E-01 1 -295.2446116373 0.024677 0.327E-03 2 -295.2454661148 0.024216 0.147E-04 3 -295.2454983023 0.024149 0.731E-06 4 -295.2454999884 0.024135 0.277E-07 5 -295.2455000583 0.024135 0.115E-08 6 -295.2455000611 0.024135 0.497E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.839592 GB ] [ VIRT MEM : 13.269302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.086310 s ] [ CPU TIME: 4351.990493 s ] <<<<< .. .. >>>>> [ RES MEM : 1.832367 GB ] [ VIRT MEM : 13.253662 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.087757 s ] [ CPU TIME: 4352.180054 s ] <<<<< .. * Energy of state 1 -295.2455000610753 * S^2 of state 1 0.2413530051037186E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.832638 GB ] [ VIRT MEM : 13.253662 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.563967 s ] [ CPU TIME: 4407.812452 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.832638 GB ] [ VIRT MEM : 13.253662 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.570222 s ] [ CPU TIME: 4408.614957 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * PT2 Energy denominator -295.2455000610753 .. >>>>> [ RES MEM : 1.825680 GB ] [ VIRT MEM : 13.246651 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.576413 s ] [ CPU TIME: 4409.407746 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 .. >>>>> [ RES MEM : 1.821953 GB ] [ VIRT MEM : 13.242916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.578207 s ] [ CPU TIME: 4409.637514 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * Number of tasks 21364 * Number of fragmented tasks 442 * Number of threads for PT2 128 * Memory (Gb) 0.4014867529273033 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.525467 0.662E-03 1.385663 0.708E-02 0.060566 0.217E-03 4.7323 19 -295.525997 0.510E-03 1.390715 0.291E-02 0.060588 0.102E-03 5.9447 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 6.052684226888095E-002 ------- .. >>>>> [ RES MEM : 2.176189 GB ] [ VIRT MEM : 13.584732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.090318 s ] [ CPU TIME: 5239.051510 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.176189 GB ] [ VIRT MEM : 13.584732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.092393 s ] [ CPU TIME: 5239.320206 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7043906021776843 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.24550006 # PT2 -0.28028467 0.00047252 # rPT2 -0.26428814 0.00044555 # # E+PT2 -295.52578473 0.00047252 # E+rPT2 -295.50978820 0.00044555 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 2.413530051037186E-002 E = -295.245500061075 Variance = 1.39011649682241 +/- 2.614743923554138E-003 PT norm = 0.246022036144897 +/- 2.015284097300648E-004 PT2 = -0.280284669069173 +/- 4.725201483015458E-004 rPT2 = -0.264288142362842 +/- 4.455522759712906E-004 E+PT2 = -295.525784730144 +/- 4.725201483015458E-004 E+rPT2 = -295.509788203438 +/- 4.455522759712906E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.60138992469 Vee = 312.612383215690 Vecp = 0.000000000000000E+000 T = 294.885832264911 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3274 -295.56162260 -0.3930 -295.56284045 -0.4569 -295.56242590 -0.5152 -295.56202884 -0.5636 -295.56156772 -0.6043 -295.56136985 -0.6388 -295.56164499 =========== =================== * Number of unique alpha determinants 5906 * Number of unique beta determinants 5908 * Saved determinants 40960 .. >>>>> [ RES MEM : 2.176044 GB ] [ VIRT MEM : 13.585613 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.708084 s ] [ CPU TIME: 5309.201671 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) 0.8852731063961983E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.2455000611 0.024135 0.156E-01 1 -295.3065652904 0.013618 0.316E-03 2 -295.3074080475 0.013235 0.157E-04 3 -295.3074433273 0.013199 0.915E-06 4 -295.3074455102 0.013194 0.427E-07 5 -295.3074456251 0.013193 0.203E-08 6 -295.3074456307 0.013192 0.923E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.206684 GB ] [ VIRT MEM : 13.639336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.070026 s ] [ CPU TIME: 5355.511667 s ] <<<<< .. .. >>>>> [ RES MEM : 2.192078 GB ] [ VIRT MEM : 13.607101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.072534 s ] [ CPU TIME: 5355.835475 s ] <<<<< .. * Energy of state 1 -295.3074456307170 * S^2 of state 1 0.1319248721483558E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.170052 GB ] [ VIRT MEM : 13.585613 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.285220 s ] [ CPU TIME: 5438.292318 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.170052 GB ] [ VIRT MEM : 13.585613 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.294580 s ] [ CPU TIME: 5439.491697 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * PT2 Energy denominator -295.3074456307170 .. >>>>> [ RES MEM : 2.173603 GB ] [ VIRT MEM : 13.589348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.302558 s ] [ CPU TIME: 5440.511824 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.169903 GB ] [ VIRT MEM : 13.585613 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.304525 s ] [ CPU TIME: 5440.766211 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * Number of tasks 51240 * Number of fragmented tasks 8714 * Number of threads for PT2 128 * Memory (Gb) 0.7944775119423866 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.529392 0.133E-02 1.180393 0.910E-02 0.044521 0.254E-03 5.8154 14 -295.528995 0.620E-03 1.185964 0.404E-02 0.044237 0.139E-03 6.9141 18 -295.528865 0.538E-03 1.184671 0.368E-02 0.044237 0.114E-03 8.0265 21 -295.528764 0.508E-03 1.183894 0.338E-02 0.044230 0.990E-04 9.0574 25 -295.528569 0.511E-03 1.183338 0.336E-02 0.044176 0.964E-04 10.1103 28 -295.529062 0.569E-03 1.185933 0.349E-02 0.044273 0.110E-03 11.1417 31 -295.529248 0.514E-03 1.186537 0.323E-02 0.044323 0.982E-04 12.2760 35 -295.529566 0.477E-03 1.188139 0.302E-02 0.044389 0.938E-04 13.4891 40 -295.529610 0.379E-03 1.186905 0.255E-02 0.044439 0.741E-04 14.6170 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.443270465683397E-002 ------- .. >>>>> [ RES MEM : 2.889919 GB ] [ VIRT MEM : 14.291340 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.405038 s ] [ CPU TIME: 7362.203861 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.889919 GB ] [ VIRT MEM : 14.291340 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.406345 s ] [ CPU TIME: 7362.374340 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7648114814453569 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.30744563 # PT2 -0.22215780 0.00036938 # rPT2 -0.21270667 0.00035366 # # E+PT2 -295.52960343 0.00036938 # E+rPT2 -295.52015230 0.00035366 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 1.319248721483558E-002 E = -295.307445630717 Variance = 1.18703531477771 +/- 2.493371965867394E-003 PT norm = 0.210790665487905 +/- 1.721313094063056E-004 PT2 = -0.222157797481301 +/- 3.693779228601128E-004 rPT2 = -0.212706665054399 +/- 3.536636886351410E-004 E+PT2 = -295.529603428198 +/- 3.693779228601128E-004 E+rPT2 = -295.520152295771 +/- 3.536636886351410E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.63133228216 Vee = 312.541835829302 Vecp = 0.000000000000000E+000 T = 294.924376439124 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2643 -295.56289073 -0.3274 -295.56226257 -0.3930 -295.56273487 -0.4569 -295.56250405 -0.5152 -295.56222662 -0.5636 -295.56188142 -0.6043 -295.56170532 =========== =================== * Number of unique alpha determinants 11522 * Number of unique beta determinants 11524 * Saved determinants 81920 .. >>>>> [ RES MEM : 2.890358 GB ] [ VIRT MEM : 14.291340 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.803871 s ] [ CPU TIME: 7490.054762 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) 0.1753783710300922 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.3074456307 0.013192 0.980E-02 1 -295.3479079373 0.006457 0.249E-03 2 -295.3486314910 0.006227 0.158E-04 3 -295.3486694967 0.006242 0.839E-06 4 -295.3486718513 0.006240 0.481E-07 5 -295.3486719863 0.006240 0.337E-08 6 -295.3486719957 0.006241 0.255E-09 7 -295.3486719964 0.006241 0.194E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.973351 GB ] [ VIRT MEM : 14.398773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.898543 s ] [ CPU TIME: 7629.782047 s ] <<<<< .. .. >>>>> [ RES MEM : 2.940536 GB ] [ VIRT MEM : 14.334312 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.903395 s ] [ CPU TIME: 7630.407052 s ] <<<<< .. * Energy of state 1 -295.3486719964450 * S^2 of state 1 0.6240559686577615E-02 * Saved determinants 81920 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.900951 GB ] [ VIRT MEM : 14.291340 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.860077 s ] [ CPU TIME: 7696.124238 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.900951 GB ] [ VIRT MEM : 14.291340 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.876756 s ] [ CPU TIME: 7698.260876 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * PT2 Energy denominator -295.3486719964450 .. >>>>> [ RES MEM : 2.915916 GB ] [ VIRT MEM : 14.304863 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.894117 s ] [ CPU TIME: 7700.482664 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.915916 GB ] [ VIRT MEM : 14.304863 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.895590 s ] [ CPU TIME: 7700.673699 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * Number of tasks 107600 * Number of fragmented tasks 11169 * Number of threads for PT2 128 * Memory (Gb) 1.580459029972553 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.535187 0.531E-03 1.047666 0.670E-02 0.035289 0.351E-03 6.4573 4 -295.533974 0.133E-02 1.042624 0.788E-02 0.034979 0.363E-03 8.0093 5 -295.534108 0.103E-02 1.044009 0.620E-02 0.034986 0.273E-03 9.5255 6 -295.533649 0.864E-03 1.043729 0.499E-02 0.034856 0.219E-03 11.1184 7 -295.533428 0.733E-03 1.042959 0.437E-02 0.034798 0.187E-03 12.5389 8 -295.533505 0.636E-03 1.042283 0.383E-02 0.034859 0.173E-03 13.9472 9 -295.533449 0.573E-03 1.043983 0.403E-02 0.034798 0.160E-03 15.2644 11 -295.533182 0.640E-03 1.044155 0.363E-02 0.034705 0.166E-03 16.3910 13 -295.533292 0.554E-03 1.044308 0.330E-02 0.034734 0.143E-03 18.3593 14 -295.533646 0.626E-03 1.048042 0.488E-02 0.034757 0.135E-03 19.4330 16 -295.533387 0.601E-03 1.046599 0.496E-02 0.034711 0.123E-03 20.4657 18 -295.533470 0.539E-03 1.047628 0.450E-02 0.034708 0.109E-03 22.1875 19 -295.533305 0.519E-03 1.046595 0.424E-02 0.034682 0.107E-03 23.3728 20 -295.533366 0.496E-03 1.046556 0.402E-02 0.034706 0.104E-03 24.5677 22 -295.533319 0.450E-03 1.045357 0.395E-02 0.034725 0.909E-04 25.6308 24 -295.533483 0.427E-03 1.045963 0.365E-02 0.034758 0.864E-04 26.8708 26 -295.533325 0.412E-03 1.044449 0.355E-02 0.034749 0.764E-04 28.3174 27 -295.533255 0.402E-03 1.043717 0.349E-02 0.034745 0.736E-04 29.4488 28 -295.533377 0.406E-03 1.044745 0.352E-02 0.034754 0.715E-04 30.8885 30 -295.533562 0.401E-03 1.045852 0.341E-02 0.034784 0.703E-04 32.3966 32 -295.533376 0.409E-03 1.045111 0.326E-02 0.034743 0.725E-04 34.0724 34 -295.533474 0.380E-03 1.045724 0.303E-02 0.034757 0.676E-04 35.8057 36 -295.533504 0.363E-03 1.046277 0.296E-02 0.034751 0.645E-04 37.1942 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.474379463500088E-002 ------- .. >>>>> [ RES MEM : 3.982944 GB ] [ VIRT MEM : 15.369812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103.150299 s ] [ CPU TIME: 12581.931354 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.982944 GB ] [ VIRT MEM : 15.369812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103.152745 s ] [ CPU TIME: 12582.246603 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8040431312315582 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.34867200 # PT2 -0.18483144 0.00035198 # rPT2 -0.17862531 0.00034016 # # E+PT2 -295.53350343 0.00035198 # E+rPT2 -295.52729731 0.00034016 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 6.240559686577615E-003 E = -295.348671996445 Variance = 1.04652392603221 +/- 2.883741353986009E-003 PT norm = 0.186396873994713 +/- 1.651494701142157E-004 PT2 = -0.184831435100161 +/- 3.519791128696981E-004 rPT2 = -0.178625313878165 +/- 3.401606414019196E-004 E+PT2 = -295.533503431545 +/- 3.519791128696981E-004 E+rPT2 = -295.527297310323 +/- 3.401606414019196E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.65379254034 Vee = 312.489429847059 Vecp = 0.000000000000000E+000 T = 294.958016313821 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2127 -295.56474537 -0.2643 -295.56368658 -0.3274 -295.56294781 -0.3930 -295.56306559 -0.4569 -295.56282567 -0.5152 -295.56256649 -0.5636 -295.56226384 =========== =================== * Number of unique alpha determinants 22274 * Number of unique beta determinants 22273 * Saved determinants 163840 .. >>>>> [ RES MEM : 3.960560 GB ] [ VIRT MEM : 15.358002 GB ] <<<<< .. .. >>>>> [ WALL TIME: 104.911867 s ] [ CPU TIME: 12741.496547 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) 0.3465505056083202 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.3486719964 0.006241 0.551E-02 1 -295.3717588022 0.004369 0.224E-03 2 -295.3723334010 0.004380 0.182E-04 3 -295.3723821875 0.004458 0.155E-05 4 -295.3723866120 0.004464 0.142E-06 5 -295.3723869887 0.004465 0.106E-07 6 -295.3723870182 0.004467 0.712E-09 7 -295.3723870203 0.004467 0.528E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.974960 GB ] [ VIRT MEM : 15.439663 GB ] <<<<< .. .. >>>>> [ WALL TIME: 108.925055 s ] [ CPU TIME: 13255.375627 s ] <<<<< .. .. >>>>> [ RES MEM : 3.830997 GB ] [ VIRT MEM : 15.224808 GB ] <<<<< .. .. >>>>> [ WALL TIME: 108.941181 s ] [ CPU TIME: 13257.456588 s ] <<<<< .. * Energy of state 1 -295.3723870202869 * S^2 of state 1 0.4466882195917887E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.826370 GB ] [ VIRT MEM : 15.224808 GB ] <<<<< .. .. >>>>> [ WALL TIME: 146.149662 s ] [ CPU TIME: 13353.228126 s ] <<<<< .. * Number of generators 163839 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.831657 GB ] [ VIRT MEM : 15.224808 GB ] <<<<< .. .. >>>>> [ WALL TIME: 146.204254 s ] [ CPU TIME: 13360.214911 s ] <<<<< .. * Number of selectors 163839 * pt2_n_tasks_max 17 * PT2 Energy denominator -295.3723870202869 .. >>>>> [ RES MEM : 3.853970 GB ] [ VIRT MEM : 15.246300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 146.250984 s ] [ CPU TIME: 13366.193431 s ] <<<<< .. * Number of generators 163839 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.853973 GB ] [ VIRT MEM : 15.246300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 146.264228 s ] [ CPU TIME: 13367.891250 s ] <<<<< .. * Number of selectors 163839 * pt2_n_tasks_max 17 * Number of tasks 209479 * Number of fragmented tasks 12778 * Number of threads for PT2 128 * Memory (Gb) 3.152422031499445 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.533619 0.757E-03 0.953149 0.328E-02 0.028865 0.242E-03 15.4379 4 -295.533717 0.551E-03 0.952835 0.175E-02 0.028908 0.187E-03 19.2364 5 -295.534737 0.109E-02 0.958641 0.625E-02 0.029108 0.231E-03 23.1543 6 -295.535141 0.909E-03 0.962245 0.599E-02 0.029161 0.184E-03 26.5546 7 -295.535026 0.780E-03 0.960093 0.546E-02 0.029183 0.159E-03 29.5611 8 -295.535125 0.679E-03 0.961206 0.484E-02 0.029179 0.137E-03 33.1028 9 -295.535352 0.633E-03 0.962315 0.440E-02 0.029226 0.126E-03 36.1687 10 -295.535781 0.696E-03 0.964846 0.457E-02 0.029292 0.133E-03 37.2905 11 -295.535533 0.678E-03 0.962257 0.490E-02 0.029282 0.120E-03 38.9818 12 -295.535619 0.577E-03 0.962538 0.408E-02 0.029303 0.112E-03 41.2228 13 -295.535582 0.531E-03 0.962102 0.377E-02 0.029306 0.102E-03 43.2071 14 -295.535604 0.491E-03 0.961908 0.349E-02 0.029321 0.959E-04 45.5095 15 -295.535815 0.520E-03 0.963019 0.343E-02 0.029370 0.102E-03 47.5977 17 -295.535866 0.510E-03 0.963285 0.322E-02 0.029380 0.101E-03 49.1799 18 -295.535999 0.499E-03 0.963971 0.312E-02 0.029403 0.977E-04 51.2935 19 -295.536036 0.453E-03 0.964065 0.289E-02 0.029407 0.889E-04 54.2576 20 -295.536110 0.436E-03 0.964634 0.280E-02 0.029410 0.844E-04 56.9105 22 -295.536004 0.415E-03 0.963740 0.261E-02 0.029394 0.827E-04 59.0322 23 -295.535918 0.406E-03 0.963179 0.256E-02 0.029379 0.805E-04 60.6663 24 -295.536017 0.401E-03 0.963944 0.257E-02 0.029391 0.780E-04 62.1612 25 -295.535971 0.382E-03 0.963119 0.248E-02 0.029398 0.746E-04 63.6228 27 -295.535865 0.433E-03 0.962555 0.277E-02 0.029377 0.821E-04 67.4200 28 -295.536010 0.442E-03 0.963628 0.288E-02 0.029398 0.819E-04 70.1858 29 -295.536062 0.429E-03 0.963862 0.279E-02 0.029412 0.802E-04 72.6710 30 -295.536155 0.431E-03 0.964024 0.271E-02 0.029442 0.833E-04 75.3479 31 -295.536027 0.436E-03 0.963333 0.271E-02 0.029418 0.840E-04 76.8014 32 -295.535923 0.435E-03 0.962771 0.268E-02 0.029397 0.839E-04 78.7287 33 -295.535942 0.426E-03 0.963464 0.275E-02 0.029383 0.798E-04 79.8979 34 -295.535992 0.416E-03 0.963808 0.269E-02 0.029392 0.779E-04 82.1844 35 -295.536008 0.401E-03 0.963781 0.259E-02 0.029397 0.749E-04 83.7405 36 -295.535917 0.400E-03 0.962956 0.265E-02 0.029389 0.733E-04 84.8916 37 -295.535856 0.392E-03 0.962351 0.262E-02 0.029387 0.715E-04 85.9060 39 -295.535985 0.395E-03 0.963198 0.257E-02 0.029408 0.741E-04 87.6713 40 -295.535978 0.385E-03 0.963090 0.251E-02 0.029409 0.723E-04 89.1541 41 -295.536059 0.384E-03 0.963585 0.249E-02 0.029423 0.717E-04 91.3724 42 -295.536140 0.364E-03 0.964474 0.242E-02 0.029425 0.661E-04 93.2992 43 -295.536189 0.358E-03 0.964673 0.237E-02 0.029437 0.657E-04 95.6002 45 -295.536090 0.355E-03 0.964127 0.237E-02 0.029420 0.643E-04 97.7929 47 -295.535992 0.362E-03 0.963262 0.239E-02 0.029410 0.666E-04 100.3511 48 -295.535976 0.355E-03 0.963177 0.234E-02 0.029408 0.652E-04 101.5108 49 -295.536044 0.354E-03 0.963536 0.232E-02 0.029421 0.652E-04 102.6113 50 -295.536134 0.344E-03 0.964308 0.227E-02 0.029429 0.633E-04 104.3281 51 -295.536059 0.346E-03 0.963869 0.227E-02 0.029416 0.632E-04 105.3748 52 -295.536169 0.357E-03 0.964514 0.232E-02 0.029436 0.650E-04 106.4876 54 -295.536191 0.353E-03 0.964806 0.230E-02 0.029436 0.640E-04 108.7054 56 -295.536141 0.357E-03 0.964573 0.230E-02 0.029424 0.652E-04 109.8939 58 -295.536167 0.349E-03 0.964782 0.225E-02 0.029428 0.636E-04 111.5242 60 -295.536169 0.339E-03 0.964905 0.218E-02 0.029426 0.620E-04 112.5619 61 -295.536197 0.334E-03 0.964983 0.214E-02 0.029432 0.613E-04 113.6617 63 -295.536251 0.322E-03 0.965543 0.213E-02 0.029435 0.578E-04 115.8381 65 -295.536235 0.316E-03 0.965446 0.207E-02 0.029432 0.573E-04 116.8748 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.943448705262869E-002 ------- .. >>>>> [ RES MEM : 5.476059 GB ] [ VIRT MEM : 16.859264 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.130099 s ] [ CPU TIME: 28392.941064 s ] <<<<< .. * Number of generators 163839 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.476059 GB ] [ VIRT MEM : 16.859264 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.144869 s ] [ CPU TIME: 28394.827591 s ] <<<<< .. * Number of selectors 163839 * pt2_n_tasks_max 17 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8261962857247498 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.37238702 # PT2 -0.16385741 0.00031103 # rPT2 -0.15917226 0.00030214 # # E+PT2 -295.53624443 0.00031103 # E+rPT2 -295.53155928 0.00030214 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 4.466882195917887E-003 E = -295.372387020287 Variance = 0.965487335963727 +/- 2.040493952777285E-003 PT norm = 0.171564818808020 +/- 1.645206937688456E-004 PT2 = -0.163857411658109 +/- 3.110349842398169E-004 rPT2 = -0.159172257893991 +/- 3.021416011914857E-004 E+PT2 = -295.536244431945 +/- 3.110349842398169E-004 E+rPT2 = -295.531559278181 +/- 3.021416011914857E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.68362250536 Vee = 312.463731432749 Vecp = 0.000000000000000E+000 T = 294.989829669307 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1786 -295.56643231 -0.2127 -295.56536508 -0.2643 -295.56429329 -0.3274 -295.56350803 -0.3930 -295.56344870 -0.4569 -295.56318237 -0.5152 -295.56292102 =========== =================== * Number of unique alpha determinants 39331 * Number of unique beta determinants 39331 * Saved determinants 327680 .. >>>>> [ RES MEM : 4.029110 GB ] [ VIRT MEM : 15.413055 GB ] <<<<< .. .. >>>>> [ WALL TIME: 267.882454 s ] [ CPU TIME: 28691.447503 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) 0.6655737608671188 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.3723870203 0.004467 0.360E-02 1 -295.3878657118 0.004684 0.333E-03 2 -295.3884023103 0.004857 0.328E-04 3 -295.3884958586 0.005075 0.465E-05 4 -295.3885083758 0.005151 0.616E-06 5 -295.3885099619 0.005177 0.723E-07 6 -295.3885101568 0.005189 0.896E-08 7 -295.3885101803 0.005193 0.104E-08 8 -295.3885101831 0.005194 0.126E-09 9 -295.3885101834 0.005194 0.134E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.359211 GB ] [ VIRT MEM : 15.842754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 279.190566 s ] [ CPU TIME: 30139.236412 s ] <<<<< .. .. >>>>> [ RES MEM : 4.041916 GB ] [ VIRT MEM : 15.413055 GB ] <<<<< .. .. >>>>> [ WALL TIME: 279.218595 s ] [ CPU TIME: 30142.823671 s ] <<<<< .. * Energy of state 1 -295.3885101834226 * S^2 of state 1 0.5194327567195710E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.025890 GB ] [ VIRT MEM : 15.403267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281.380124 s ] [ CPU TIME: 30227.667149 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.031929 GB ] [ VIRT MEM : 15.403267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281.497216 s ] [ CPU TIME: 30242.653822 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * PT2 Energy denominator -295.3885101834226 .. >>>>> [ RES MEM : 4.062115 GB ] [ VIRT MEM : 15.434742 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281.611224 s ] [ CPU TIME: 30257.245376 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.062115 GB ] [ VIRT MEM : 15.434742 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281.616519 s ] [ CPU TIME: 30257.921341 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * Number of tasks 399380 * Number of fragmented tasks 13970 * Number of threads for PT2 128 * Memory (Gb) 6.296348138153553 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.536509 0.713E-03 0.906572 0.893E-02 0.025497 0.442E-04 38.1081 4 -295.538633 0.237E-02 0.913415 0.930E-02 0.026056 0.616E-03 46.9024 5 -295.539643 0.207E-02 0.917924 0.877E-02 0.026251 0.496E-03 54.9189 6 -295.538542 0.204E-02 0.910606 0.106E-01 0.026069 0.441E-03 63.1478 7 -295.538722 0.171E-02 0.912039 0.905E-02 0.026084 0.366E-03 70.8166 8 -295.538614 0.148E-02 0.912788 0.783E-02 0.026032 0.320E-03 78.5672 9 -295.538500 0.132E-02 0.910129 0.730E-02 0.026060 0.290E-03 85.5847 10 -295.538687 0.119E-02 0.911850 0.670E-02 0.026071 0.261E-03 87.8871 11 -295.538633 0.108E-02 0.911466 0.606E-02 0.026063 0.235E-03 90.5459 12 -295.538827 0.102E-02 0.913292 0.597E-02 0.026076 0.217E-03 97.1289 13 -295.538672 0.946E-03 0.911408 0.581E-02 0.026073 0.200E-03 100.2338 14 -295.538368 0.928E-03 0.909301 0.578E-02 0.026026 0.191E-03 105.0041 15 -295.538222 0.875E-03 0.908917 0.539E-02 0.025992 0.181E-03 109.6982 17 -295.538228 0.777E-03 0.908043 0.485E-02 0.026016 0.160E-03 112.3955 18 -295.538432 0.761E-03 0.909190 0.472E-02 0.026053 0.155E-03 117.2416 19 -295.538455 0.727E-03 0.909938 0.453E-02 0.026044 0.149E-03 123.6574 20 -295.538465 0.689E-03 0.909853 0.429E-02 0.026050 0.142E-03 129.6631 21 -295.538397 0.659E-03 0.909705 0.408E-02 0.026034 0.136E-03 131.2801 22 -295.538289 0.623E-03 0.909483 0.384E-02 0.026005 0.128E-03 134.1943 23 -295.538058 0.640E-03 0.907633 0.412E-02 0.025973 0.126E-03 136.8124 24 -295.538003 0.603E-03 0.907564 0.388E-02 0.025957 0.120E-03 140.9816 25 -295.537795 0.616E-03 0.906163 0.398E-02 0.025926 0.120E-03 143.4993 26 -295.537825 0.592E-03 0.906371 0.383E-02 0.025928 0.115E-03 145.0463 27 -295.537978 0.590E-03 0.907093 0.375E-02 0.025956 0.114E-03 151.3326 28 -295.538034 0.571E-03 0.907389 0.363E-02 0.025965 0.110E-03 156.5354 29 -295.538175 0.536E-03 0.908048 0.343E-02 0.025994 0.104E-03 162.0662 30 -295.538295 0.531E-03 0.908896 0.342E-02 0.026011 0.102E-03 167.0968 31 -295.538524 0.563E-03 0.910001 0.349E-02 0.026055 0.108E-03 169.1383 32 -295.538589 0.549E-03 0.910767 0.346E-02 0.026055 0.105E-03 173.4563 33 -295.538613 0.535E-03 0.910832 0.340E-02 0.026061 0.100E-03 175.8770 34 -295.538637 0.520E-03 0.911345 0.334E-02 0.026057 0.974E-04 181.0019 35 -295.538655 0.508E-03 0.911593 0.329E-02 0.026058 0.953E-04 183.4129 36 -295.538790 0.511E-03 0.912571 0.334E-02 0.026079 0.951E-04 185.9965 37 -295.538754 0.496E-03 0.912479 0.318E-02 0.026066 0.943E-04 187.5977 38 -295.538912 0.508E-03 0.913726 0.334E-02 0.026084 0.937E-04 188.9752 39 -295.538956 0.497E-03 0.913870 0.326E-02 0.026095 0.919E-04 191.3156 40 -295.539014 0.488E-03 0.914169 0.319E-02 0.026105 0.901E-04 194.3150 41 -295.539064 0.474E-03 0.914378 0.307E-02 0.026113 0.868E-04 198.4245 42 -295.539210 0.485E-03 0.915026 0.307E-02 0.026144 0.903E-04 202.9154 43 -295.539179 0.475E-03 0.914877 0.300E-02 0.026139 0.883E-04 206.3740 44 -295.539052 0.481E-03 0.914276 0.299E-02 0.026113 0.902E-04 207.8827 45 -295.539049 0.472E-03 0.914303 0.293E-02 0.026109 0.884E-04 210.4058 46 -295.539079 0.462E-03 0.914404 0.287E-02 0.026116 0.868E-04 211.5729 47 -295.539012 0.457E-03 0.913935 0.285E-02 0.026107 0.854E-04 215.8511 48 -295.539097 0.455E-03 0.914576 0.280E-02 0.026118 0.852E-04 218.0270 49 -295.538981 0.461E-03 0.913924 0.282E-02 0.026097 0.859E-04 220.2442 50 -295.539068 0.460E-03 0.914258 0.278E-02 0.026116 0.863E-04 223.4773 51 -295.539016 0.453E-03 0.914174 0.273E-02 0.026103 0.857E-04 224.8663 52 -295.538994 0.445E-03 0.914073 0.268E-02 0.026101 0.840E-04 226.9200 53 -295.538986 0.439E-03 0.914062 0.264E-02 0.026101 0.825E-04 228.0736 54 -295.538852 0.451E-03 0.912964 0.281E-02 0.026086 0.823E-04 230.0391 55 -295.538774 0.450E-03 0.912593 0.279E-02 0.026069 0.824E-04 232.1554 56 -295.538742 0.443E-03 0.912490 0.274E-02 0.026062 0.813E-04 233.5679 58 -295.538866 0.440E-03 0.913381 0.270E-02 0.026079 0.815E-04 236.5241 60 -295.538996 0.440E-03 0.913958 0.268E-02 0.026105 0.815E-04 238.2310 61 -295.539026 0.434E-03 0.913938 0.263E-02 0.026115 0.808E-04 239.6351 62 -295.538994 0.428E-03 0.913724 0.260E-02 0.026110 0.797E-04 241.2483 63 -295.538936 0.425E-03 0.913343 0.258E-02 0.026100 0.790E-04 243.6587 65 -295.538979 0.420E-03 0.913770 0.255E-02 0.026103 0.786E-04 245.6206 67 -295.539072 0.413E-03 0.914226 0.250E-02 0.026121 0.773E-04 247.5880 68 -295.538991 0.415E-03 0.913789 0.250E-02 0.026105 0.778E-04 249.1803 69 -295.538946 0.411E-03 0.913497 0.248E-02 0.026097 0.771E-04 251.4204 71 -295.539108 0.417E-03 0.914481 0.252E-02 0.026123 0.774E-04 254.2932 73 -295.539195 0.410E-03 0.914864 0.246E-02 0.026141 0.763E-04 256.1120 74 -295.539176 0.414E-03 0.914715 0.253E-02 0.026140 0.757E-04 258.6979 75 -295.539264 0.418E-03 0.915143 0.253E-02 0.026157 0.766E-04 260.2532 76 -295.539186 0.420E-03 0.914731 0.253E-02 0.026142 0.770E-04 261.4438 77 -295.539173 0.415E-03 0.914633 0.250E-02 0.026140 0.760E-04 263.7675 78 -295.539158 0.409E-03 0.914544 0.247E-02 0.026137 0.751E-04 265.7714 80 -295.539177 0.393E-03 0.914735 0.236E-02 0.026137 0.727E-04 268.7676 81 -295.539178 0.388E-03 0.914710 0.233E-02 0.026139 0.718E-04 269.9931 82 -295.539141 0.385E-03 0.914580 0.230E-02 0.026131 0.714E-04 271.6688 84 -295.539237 0.383E-03 0.915429 0.233E-02 0.026140 0.703E-04 274.2725 85 -295.539299 0.384E-03 0.915677 0.232E-02 0.026153 0.707E-04 275.5046 86 -295.539294 0.379E-03 0.915678 0.229E-02 0.026151 0.699E-04 277.7932 87 -295.539361 0.370E-03 0.916211 0.223E-02 0.026158 0.686E-04 280.2842 89 -295.539431 0.369E-03 0.916531 0.223E-02 0.026174 0.683E-04 282.0743 91 -295.539504 0.371E-03 0.917069 0.226E-02 0.026184 0.680E-04 285.1349 92 -295.539505 0.367E-03 0.917131 0.224E-02 0.026183 0.673E-04 286.6681 93 -295.539481 0.364E-03 0.917011 0.222E-02 0.026179 0.667E-04 288.4436 95 -295.539466 0.357E-03 0.916832 0.216E-02 0.026177 0.660E-04 290.0273 96 -295.539451 0.353E-03 0.916645 0.215E-02 0.026178 0.653E-04 291.3736 97 -295.539462 0.350E-03 0.916834 0.213E-02 0.026177 0.647E-04 293.4122 98 -295.539454 0.346E-03 0.916794 0.211E-02 0.026175 0.640E-04 294.5686 101 -295.539607 0.346E-03 0.917586 0.207E-02 0.026202 0.647E-04 295.9586 103 -295.539648 0.342E-03 0.917769 0.207E-02 0.026212 0.638E-04 298.2868 104 -295.539646 0.339E-03 0.917776 0.205E-02 0.026211 0.632E-04 299.6520 105 -295.539627 0.336E-03 0.917650 0.203E-02 0.026208 0.627E-04 301.6064 108 -295.539714 0.334E-03 0.918198 0.201E-02 0.026222 0.623E-04 303.0430 110 -295.539745 0.329E-03 0.918494 0.200E-02 0.026225 0.612E-04 304.8782 111 -295.539748 0.326E-03 0.918622 0.198E-02 0.026222 0.607E-04 306.3535 113 -295.539688 0.324E-03 0.918234 0.197E-02 0.026212 0.601E-04 308.6240 114 -295.539684 0.313E-03 0.918280 0.189E-02 0.026210 0.587E-04 310.3042 116 -295.539663 0.312E-03 0.918207 0.188E-02 0.026205 0.584E-04 311.6865 118 -295.539710 0.309E-03 0.918476 0.186E-02 0.026213 0.578E-04 312.8508 120 -295.539760 0.306E-03 0.918858 0.185E-02 0.026219 0.571E-04 315.1622 122 -295.539670 0.308E-03 0.918302 0.189E-02 0.026204 0.566E-04 316.6716 123 -295.539644 0.306E-03 0.918142 0.188E-02 0.026200 0.563E-04 318.8169 124 -295.539656 0.304E-03 0.918143 0.186E-02 0.026204 0.559E-04 321.0532 125 -295.539638 0.302E-03 0.918033 0.185E-02 0.026201 0.556E-04 322.0640 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.620060958802844E-002 ------- .. >>>>> [ RES MEM : 4.031387 GB ] [ VIRT MEM : 15.379940 GB ] <<<<< .. .. >>>>> [ WALL TIME: 607.040128 s ] [ CPU TIME: 71750.498095 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.031387 GB ] [ VIRT MEM : 15.379940 GB ] <<<<< .. .. >>>>> [ WALL TIME: 607.047258 s ] [ CPU TIME: 71751.409105 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8399309155381861 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.38851018 # PT2 -0.15112795 0.00030224 # rPT2 -0.14726940 0.00029453 # # E+PT2 -295.53963813 0.00030224 # E+rPT2 -295.53577959 0.00029453 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 5.194327567195710E-003 E = -295.388510183423 Variance = 0.918033268293689 +/- 1.853049780968590E-003 PT norm = 0.161866023575142 +/- 1.717177218664039E-004 PT2 = -0.151127950188739 +/- 3.022433870382129E-004 rPT2 = -0.147269402080564 +/- 2.945266103082413E-004 E+PT2 = -295.539638133611 +/- 3.022433870382129E-004 E+rPT2 = -295.535779585503 +/- 2.945266103082413E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.70401502575 Vee = 312.435361199505 Vecp = 0.000000000000000E+000 T = 295.022469259807 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1592 -295.58799581 -0.1786 -295.57447245 -0.2127 -295.56915602 -0.2643 -295.56654812 -0.3274 -295.56512407 -0.3930 -295.56467406 -0.4569 -295.56422548 =========== =================== * Number of unique alpha determinants 65563 * Number of unique beta determinants 65561 * Saved determinants 655360 .. >>>>> [ RES MEM : 4.046505 GB ] [ VIRT MEM : 15.403042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 614.078181 s ] [ CPU TIME: 72275.669042 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) 1.262248173356056 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.3885101834 0.005194 0.294E-02 1 -295.4018720794 0.005619 0.277E-03 2 -295.4022706719 0.005813 0.270E-04 3 -295.4023555621 0.006099 0.502E-05 4 -295.4023698536 0.006214 0.870E-06 5 -295.4023721334 0.006257 0.139E-06 6 -295.4023725266 0.006282 0.242E-07 7 -295.4023725949 0.006295 0.408E-08 8 -295.4023726064 0.006299 0.562E-09 9 -295.4023726080 0.006301 0.692E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.759220 GB ] [ VIRT MEM : 16.337975 GB ] <<<<< .. .. >>>>> [ WALL TIME: 639.868458 s ] [ CPU TIME: 75577.133927 s ] <<<<< .. .. >>>>> [ RES MEM : 4.124420 GB ] [ VIRT MEM : 15.478588 GB ] <<<<< .. .. >>>>> [ WALL TIME: 639.935170 s ] [ CPU TIME: 75585.671742 s ] <<<<< .. * Energy of state 1 -295.4023726079558 * S^2 of state 1 0.6300667161442835E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.112751 GB ] [ VIRT MEM : 15.478588 GB ] <<<<< .. .. >>>>> [ WALL TIME: 644.195797 s ] [ CPU TIME: 75726.147265 s ] <<<<< .. * Number of generators 655358 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.009125 GB ] [ VIRT MEM : 15.350475 GB ] <<<<< .. .. >>>>> [ WALL TIME: 644.449331 s ] [ CPU TIME: 75758.596706 s ] <<<<< .. * Number of selectors 655358 * pt2_n_tasks_max 66 * PT2 Energy denominator -295.4023726079558 .. >>>>> [ RES MEM : 4.081490 GB ] [ VIRT MEM : 15.433090 GB ] <<<<< .. .. >>>>> [ WALL TIME: 644.624932 s ] [ CPU TIME: 75781.067806 s ] <<<<< .. * Number of generators 655358 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.081490 GB ] [ VIRT MEM : 15.433090 GB ] <<<<< .. .. >>>>> [ WALL TIME: 644.634153 s ] [ CPU TIME: 75782.247929 s ] <<<<< .. * Number of selectors 655358 * pt2_n_tasks_max 66 * Number of tasks 793299 * Number of fragmented tasks 15041 * Number of threads for PT2 128 * Memory (Gb) 12.58426653094590 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.541862 0.191E-02 0.870822 0.130E-01 0.023461 0.330E-03 93.2552 4 -295.541596 0.132E-02 0.868951 0.907E-02 0.023418 0.227E-03 113.4778 5 -295.541270 0.107E-02 0.865641 0.749E-02 0.023385 0.184E-03 131.7804 6 -295.542309 0.139E-02 0.870199 0.776E-02 0.023613 0.278E-03 152.0813 7 -295.542640 0.121E-02 0.871250 0.660E-02 0.023680 0.241E-03 165.9731 8 -295.541965 0.125E-02 0.868867 0.619E-02 0.023521 0.265E-03 184.2447 9 -295.542060 0.112E-02 0.868765 0.550E-02 0.023548 0.235E-03 202.0313 10 -295.541416 0.119E-02 0.865602 0.587E-02 0.023416 0.250E-03 206.3497 11 -295.541370 0.108E-02 0.865773 0.530E-02 0.023393 0.227E-03 211.8093 12 -295.540904 0.113E-02 0.862684 0.601E-02 0.023319 0.225E-03 223.9573 13 -295.541337 0.113E-02 0.865430 0.619E-02 0.023389 0.219E-03 231.7429 14 -295.542096 0.130E-02 0.870099 0.744E-02 0.023522 0.243E-03 245.2115 15 -295.541750 0.126E-02 0.868299 0.716E-02 0.023457 0.235E-03 257.5250 16 -295.541662 0.117E-02 0.867388 0.679E-02 0.023448 0.218E-03 258.7817 17 -295.542056 0.117E-02 0.869755 0.681E-02 0.023515 0.215E-03 263.1400 18 -295.541833 0.113E-02 0.868291 0.658E-02 0.023481 0.206E-03 273.1139 19 -295.542129 0.112E-02 0.870232 0.658E-02 0.023528 0.202E-03 287.4450 20 -295.542403 0.109E-02 0.872088 0.652E-02 0.023569 0.196E-03 302.2378 21 -295.542585 0.106E-02 0.873219 0.630E-02 0.023599 0.189E-03 304.9741 22 -295.542407 0.102E-02 0.872198 0.605E-02 0.023571 0.182E-03 312.0820 23 -295.542109 0.102E-02 0.870891 0.593E-02 0.023506 0.186E-03 316.7772 24 -295.542128 0.974E-03 0.870901 0.567E-02 0.023511 0.178E-03 325.3605 25 -295.541968 0.936E-03 0.869611 0.553E-02 0.023491 0.169E-03 328.9874 26 -295.541823 0.911E-03 0.868985 0.535E-02 0.023460 0.165E-03 332.4237 27 -295.541987 0.892E-03 0.869816 0.521E-02 0.023489 0.162E-03 346.2776 28 -295.541768 0.887E-03 0.868500 0.520E-02 0.023454 0.160E-03 359.4283 29 -295.541838 0.859E-03 0.868717 0.502E-02 0.023474 0.155E-03 371.1611 30 -295.541883 0.831E-03 0.869446 0.490E-02 0.023471 0.150E-03 383.5687 31 -295.541908 0.793E-03 0.869724 0.468E-02 0.023474 0.144E-03 387.4573 32 -295.541961 0.770E-03 0.870023 0.454E-02 0.023484 0.139E-03 398.9936 33 -295.542236 0.796E-03 0.871546 0.466E-02 0.023536 0.145E-03 403.8030 34 -295.542082 0.797E-03 0.870583 0.466E-02 0.023512 0.145E-03 416.1551 35 -295.542076 0.774E-03 0.870308 0.453E-02 0.023518 0.141E-03 420.5523 36 -295.541984 0.750E-03 0.870046 0.443E-02 0.023495 0.136E-03 426.5064 37 -295.541804 0.751E-03 0.868726 0.451E-02 0.023468 0.134E-03 430.2882 38 -295.541874 0.735E-03 0.869464 0.445E-02 0.023472 0.131E-03 434.7078 39 -295.541836 0.726E-03 0.869033 0.443E-02 0.023468 0.129E-03 440.4833 40 -295.541745 0.713E-03 0.868490 0.435E-02 0.023453 0.126E-03 445.2574 41 -295.541871 0.707E-03 0.869168 0.430E-02 0.023477 0.126E-03 455.4756 42 -295.541737 0.703E-03 0.867978 0.436E-02 0.023464 0.123E-03 465.6716 43 -295.541736 0.685E-03 0.868160 0.427E-02 0.023459 0.120E-03 476.2156 44 -295.541630 0.678E-03 0.867412 0.424E-02 0.023444 0.118E-03 480.7735 45 -295.541591 0.664E-03 0.867390 0.414E-02 0.023433 0.116E-03 486.5560 46 -295.541759 0.671E-03 0.868615 0.423E-02 0.023456 0.116E-03 488.8557 47 -295.541724 0.660E-03 0.868482 0.419E-02 0.023450 0.113E-03 498.7677 48 -295.541573 0.664E-03 0.867548 0.421E-02 0.023424 0.114E-03 503.0341 49 -295.541450 0.662E-03 0.866677 0.422E-02 0.023406 0.113E-03 507.4110 50 -295.541524 0.639E-03 0.867121 0.408E-02 0.023421 0.109E-03 514.8526 51 -295.541495 0.627E-03 0.866980 0.400E-02 0.023415 0.107E-03 519.6935 52 -295.541360 0.629E-03 0.866187 0.400E-02 0.023391 0.107E-03 523.6589 53 -295.541410 0.619E-03 0.866828 0.398E-02 0.023393 0.105E-03 527.0128 54 -295.541295 0.618E-03 0.865980 0.400E-02 0.023377 0.104E-03 532.4996 55 -295.541309 0.607E-03 0.865986 0.392E-02 0.023383 0.103E-03 537.0368 56 -295.541194 0.595E-03 0.865165 0.382E-02 0.023368 0.101E-03 539.0150 58 -295.541099 0.579E-03 0.864770 0.370E-02 0.023344 0.993E-04 546.1852 59 -295.541155 0.572E-03 0.865167 0.366E-02 0.023352 0.979E-04 547.3878 60 -295.541044 0.573E-03 0.864422 0.367E-02 0.023336 0.976E-04 552.1851 61 -295.541032 0.563E-03 0.864277 0.362E-02 0.023335 0.960E-04 556.6951 62 -295.541103 0.559E-03 0.864781 0.359E-02 0.023346 0.950E-04 561.3850 63 -295.541037 0.558E-03 0.864259 0.359E-02 0.023337 0.943E-04 567.0647 64 -295.541021 0.549E-03 0.864050 0.354E-02 0.023338 0.928E-04 568.3675 65 -295.541060 0.542E-03 0.864214 0.349E-02 0.023345 0.917E-04 570.3314 67 -295.541027 0.527E-03 0.864012 0.340E-02 0.023340 0.891E-04 574.2832 68 -295.540982 0.521E-03 0.863664 0.337E-02 0.023333 0.881E-04 577.8066 69 -295.541198 0.558E-03 0.864823 0.352E-02 0.023373 0.956E-04 582.5989 70 -295.541268 0.549E-03 0.865357 0.347E-02 0.023383 0.940E-04 583.8641 71 -295.541314 0.543E-03 0.865755 0.344E-02 0.023387 0.927E-04 588.7325 72 -295.541310 0.535E-03 0.865821 0.339E-02 0.023383 0.915E-04 590.0534 73 -295.541267 0.529E-03 0.865558 0.336E-02 0.023375 0.906E-04 592.8776 74 -295.541238 0.523E-03 0.865314 0.332E-02 0.023372 0.894E-04 599.9446 75 -295.541214 0.517E-03 0.865319 0.327E-02 0.023364 0.886E-04 602.2915 76 -295.541196 0.510E-03 0.865206 0.323E-02 0.023362 0.874E-04 605.4670 77 -295.541295 0.513E-03 0.865698 0.323E-02 0.023381 0.884E-04 611.4824 78 -295.541357 0.510E-03 0.866103 0.321E-02 0.023391 0.877E-04 618.3906 80 -295.541375 0.497E-03 0.865858 0.312E-02 0.023403 0.860E-04 624.1836 81 -295.541403 0.492E-03 0.866093 0.309E-02 0.023405 0.850E-04 626.2049 82 -295.541406 0.486E-03 0.866182 0.305E-02 0.023404 0.839E-04 630.7698 83 -295.541337 0.484E-03 0.866145 0.305E-02 0.023382 0.832E-04 632.5868 84 -295.541307 0.479E-03 0.866069 0.301E-02 0.023375 0.826E-04 636.2210 85 -295.541327 0.474E-03 0.866384 0.299E-02 0.023374 0.816E-04 639.8566 86 -295.541347 0.469E-03 0.866518 0.296E-02 0.023377 0.807E-04 644.3680 87 -295.541395 0.466E-03 0.866669 0.293E-02 0.023388 0.806E-04 650.1453 89 -295.541416 0.456E-03 0.866818 0.287E-02 0.023391 0.788E-04 653.9071 90 -295.541332 0.459E-03 0.866204 0.291E-02 0.023379 0.788E-04 655.8885 91 -295.541268 0.458E-03 0.865798 0.290E-02 0.023369 0.787E-04 661.7868 92 -295.541248 0.452E-03 0.865664 0.288E-02 0.023366 0.772E-04 665.4623 93 -295.541314 0.452E-03 0.865970 0.287E-02 0.023379 0.774E-04 668.2152 94 -295.541270 0.449E-03 0.865666 0.285E-02 0.023372 0.769E-04 670.1026 95 -295.541249 0.445E-03 0.865535 0.283E-02 0.023368 0.762E-04 672.3595 96 -295.541290 0.442E-03 0.865710 0.280E-02 0.023376 0.758E-04 676.7432 97 -295.541257 0.439E-03 0.865428 0.279E-02 0.023372 0.751E-04 681.0035 98 -295.541249 0.434E-03 0.865432 0.276E-02 0.023368 0.744E-04 683.5205 100 -295.541210 0.424E-03 0.865200 0.270E-02 0.023363 0.729E-04 687.2781 101 -295.541207 0.419E-03 0.865160 0.267E-02 0.023363 0.722E-04 688.6286 103 -295.541232 0.412E-03 0.865489 0.263E-02 0.023363 0.708E-04 692.9421 104 -295.541210 0.408E-03 0.865384 0.261E-02 0.023358 0.703E-04 697.0291 105 -295.541138 0.411E-03 0.864929 0.262E-02 0.023346 0.707E-04 701.0020 107 -295.541154 0.406E-03 0.865071 0.258E-02 0.023348 0.699E-04 703.5818 109 -295.541133 0.397E-03 0.864936 0.253E-02 0.023344 0.686E-04 706.5609 110 -295.541170 0.395E-03 0.865105 0.251E-02 0.023351 0.684E-04 709.5542 111 -295.541195 0.392E-03 0.865257 0.249E-02 0.023356 0.679E-04 713.4578 112 -295.541188 0.389E-03 0.865138 0.247E-02 0.023356 0.673E-04 714.7719 113 -295.541213 0.386E-03 0.865282 0.245E-02 0.023361 0.668E-04 718.4199 114 -295.541221 0.383E-03 0.865332 0.243E-02 0.023362 0.663E-04 722.2585 115 -295.541220 0.380E-03 0.865310 0.241E-02 0.023362 0.657E-04 725.3603 117 -295.541279 0.375E-03 0.865652 0.239E-02 0.023373 0.650E-04 726.7676 118 -295.541238 0.375E-03 0.865372 0.238E-02 0.023366 0.648E-04 728.0468 120 -295.541188 0.368E-03 0.865052 0.234E-02 0.023358 0.638E-04 733.0044 122 -295.541169 0.362E-03 0.864797 0.231E-02 0.023359 0.628E-04 737.3554 123 -295.541160 0.359E-03 0.864733 0.229E-02 0.023358 0.623E-04 741.4084 124 -295.541136 0.357E-03 0.864588 0.227E-02 0.023353 0.620E-04 745.5303 125 -295.541149 0.355E-03 0.864671 0.226E-02 0.023355 0.615E-04 749.9404 126 -295.541140 0.352E-03 0.864590 0.224E-02 0.023354 0.610E-04 753.9069 127 -295.541172 0.351E-03 0.864658 0.222E-02 0.023363 0.611E-04 755.2196 128 -295.541169 0.348E-03 0.864665 0.221E-02 0.023362 0.606E-04 758.4630 129 -295.541167 0.345E-03 0.864658 0.219E-02 0.023361 0.601E-04 760.1782 131 -295.541129 0.340E-03 0.864294 0.217E-02 0.023360 0.590E-04 763.4556 132 -295.541127 0.338E-03 0.864341 0.215E-02 0.023359 0.586E-04 764.7834 134 -295.541126 0.333E-03 0.864323 0.212E-02 0.023359 0.577E-04 767.6244 135 -295.541083 0.333E-03 0.864022 0.213E-02 0.023352 0.577E-04 768.6838 136 -295.541100 0.331E-03 0.864144 0.212E-02 0.023355 0.573E-04 772.0275 137 -295.541045 0.333E-03 0.863782 0.213E-02 0.023347 0.575E-04 776.1086 138 -295.541049 0.331E-03 0.863851 0.212E-02 0.023346 0.571E-04 779.3039 139 -295.541048 0.328E-03 0.863947 0.210E-02 0.023344 0.567E-04 780.7215 141 -295.540993 0.326E-03 0.863489 0.208E-02 0.023339 0.566E-04 783.6250 142 -295.541004 0.323E-03 0.863597 0.207E-02 0.023339 0.562E-04 786.5535 143 -295.541004 0.321E-03 0.863605 0.205E-02 0.023339 0.558E-04 790.5713 144 -295.541021 0.319E-03 0.863615 0.204E-02 0.023345 0.557E-04 792.6956 145 -295.541034 0.317E-03 0.863654 0.203E-02 0.023348 0.554E-04 794.0674 146 -295.541034 0.315E-03 0.863679 0.201E-02 0.023348 0.550E-04 796.2251 147 -295.541035 0.313E-03 0.863651 0.200E-02 0.023349 0.546E-04 799.8479 148 -295.541019 0.311E-03 0.863487 0.199E-02 0.023347 0.543E-04 802.1793 149 -295.540986 0.310E-03 0.863237 0.199E-02 0.023343 0.539E-04 804.9816 151 -295.541060 0.311E-03 0.863686 0.199E-02 0.023355 0.539E-04 808.4219 152 -295.541046 0.309E-03 0.863675 0.198E-02 0.023351 0.537E-04 812.6160 153 -295.541033 0.307E-03 0.863578 0.197E-02 0.023349 0.534E-04 816.3988 154 -295.541002 0.307E-03 0.863379 0.197E-02 0.023344 0.533E-04 819.5734 155 -295.540985 0.305E-03 0.863309 0.195E-02 0.023339 0.531E-04 823.2641 156 -295.540998 0.304E-03 0.863445 0.195E-02 0.023340 0.528E-04 826.1966 157 -295.540976 0.303E-03 0.863351 0.194E-02 0.023336 0.527E-04 828.1097 158 -295.541012 0.303E-03 0.863586 0.194E-02 0.023341 0.527E-04 829.9607 159 -295.541007 0.302E-03 0.863447 0.193E-02 0.023342 0.524E-04 832.8006 160 -295.540968 0.303E-03 0.863211 0.193E-02 0.023336 0.525E-04 835.7434 162 -295.540970 0.299E-03 0.863186 0.190E-02 0.023337 0.519E-04 838.3951 163 -295.540998 0.298E-03 0.863330 0.190E-02 0.023342 0.518E-04 842.5716 165 -295.540997 0.297E-03 0.863385 0.189E-02 0.023341 0.515E-04 845.6394 167 -295.540966 0.295E-03 0.863218 0.186E-02 0.023335 0.513E-04 851.7338 169 -295.540995 0.293E-03 0.863390 0.185E-02 0.023341 0.511E-04 853.9871 170 -295.541034 0.294E-03 0.863622 0.185E-02 0.023347 0.512E-04 857.5171 171 -295.541073 0.295E-03 0.863830 0.185E-02 0.023354 0.514E-04 860.1266 172 -295.541133 0.299E-03 0.864187 0.187E-02 0.023364 0.521E-04 863.9106 174 -295.541167 0.302E-03 0.864296 0.188E-02 0.023372 0.526E-04 867.0566 175 -295.541182 0.300E-03 0.864389 0.187E-02 0.023374 0.524E-04 870.8613 176 -295.541216 0.300E-03 0.864639 0.188E-02 0.023379 0.523E-04 874.9806 179 -295.541174 0.296E-03 0.864470 0.186E-02 0.023370 0.516E-04 876.9815 180 -295.541187 0.295E-03 0.864506 0.185E-02 0.023373 0.514E-04 878.7254 181 -295.541198 0.294E-03 0.864622 0.184E-02 0.023374 0.511E-04 881.8859 182 -295.541195 0.292E-03 0.864662 0.183E-02 0.023372 0.508E-04 885.6260 185 -295.541198 0.288E-03 0.864697 0.180E-02 0.023372 0.501E-04 887.7756 186 -295.541195 0.288E-03 0.864647 0.181E-02 0.023372 0.499E-04 890.6863 188 -295.541164 0.286E-03 0.864457 0.180E-02 0.023367 0.495E-04 893.2774 189 -295.541181 0.285E-03 0.864556 0.179E-02 0.023370 0.493E-04 895.2315 190 -295.541169 0.283E-03 0.864458 0.178E-02 0.023368 0.491E-04 898.7266 191 -295.541160 0.282E-03 0.864358 0.178E-02 0.023368 0.488E-04 901.2176 192 -295.541143 0.281E-03 0.864211 0.177E-02 0.023366 0.486E-04 904.0570 193 -295.541129 0.278E-03 0.864094 0.176E-02 0.023364 0.482E-04 906.0378 194 -295.541145 0.277E-03 0.864220 0.175E-02 0.023367 0.480E-04 909.2523 195 -295.541155 0.276E-03 0.864253 0.174E-02 0.023369 0.478E-04 911.6113 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.336862908214704E-002 ------- .. >>>>> [ RES MEM : 10.625343 GB ] [ VIRT MEM : 23.159973 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1559.134385 s ] [ CPU TIME: 191994.401788 s ] <<<<< .. * Number of generators 655358 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 10.625164 GB ] [ VIRT MEM : 23.159992 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1559.152211 s ] [ CPU TIME: 191996.683415 s ] <<<<< .. * Number of selectors 655358 * pt2_n_tasks_max 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8529527031795009 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.40237261 # PT2 -0.13878242 0.00027618 # rPT2 -0.13561332 0.00026987 # # E+PT2 -295.54115502 0.00027618 # E+rPT2 -295.53798593 0.00026987 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 6.300667161442835E-003 E = -295.402372607956 Variance = 0.864253210647803 +/- 1.742492726105683E-003 PT norm = 0.152868011965051 +/- 1.564490149279157E-004 PT2 = -0.138782415811538 +/- 2.761797970868388E-004 rPT2 = -0.135613318473531 +/- 2.698732296831717E-004 E+PT2 = -295.541155023767 +/- 2.761797970868388E-004 E+rPT2 = -295.537985926429 +/- 2.698732296831717E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.72117505798 Vee = 312.408401412030 Vecp = 0.000000000000000E+000 T = 295.052726654975 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1473 -295.56365572 -0.1592 -295.57534686 -0.1786 -295.57290416 -0.2127 -295.56961286 -0.2643 -295.56726117 -0.3274 -295.56581417 -0.3930 -295.56526270 =========== =================== * Number of unique alpha determinants 107872 * Number of unique beta determinants 107861 * Saved determinants 1310720 .. >>>>> [ RES MEM : 3.096313 GB ] [ VIRT MEM : 14.766308 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1574.793538 s ] [ CPU TIME: 193101.518809 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) 2.402294073253870 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.4023726080 0.006301 0.268E-02 1 -295.4150929239 0.006715 0.308E-03 2 -295.4154269611 0.006804 0.199E-04 3 -295.4154925763 0.007031 0.376E-05 4 -295.4155038887 0.007130 0.700E-06 5 -295.4155058365 0.007166 0.118E-06 6 -295.4155061703 0.007183 0.228E-07 7 -295.4155062320 0.007193 0.415E-08 8 -295.4155062437 0.007198 0.756E-09 9 -295.4155062459 0.007200 0.113E-09 10 -295.4155062462 0.007201 0.185E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.666878 GB ] [ VIRT MEM : 16.734112 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1638.617861 s ] [ CPU TIME: 201203.622439 s ] <<<<< .. .. >>>>> [ RES MEM : 3.338718 GB ] [ VIRT MEM : 15.015350 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1638.765008 s ] [ CPU TIME: 201222.402868 s ] <<<<< .. * Energy of state 1 -295.4155062462232 * S^2 of state 1 0.7200985613586274E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.309929 GB ] [ VIRT MEM : 15.001011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1647.307571 s ] [ CPU TIME: 201381.980748 s ] <<<<< .. * Number of generators 1310718 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.948048 GB ] [ VIRT MEM : 14.594833 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1647.852055 s ] [ CPU TIME: 201446.901689 s ] <<<<< .. * Number of selectors 1310718 * pt2_n_tasks_max 132 * PT2 Energy denominator -295.4155062462232 .. >>>>> [ RES MEM : 3.145763 GB ] [ VIRT MEM : 14.814003 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1648.215592 s ] [ CPU TIME: 201493.428326 s ] <<<<< .. * Number of generators 1310718 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.155388 GB ] [ VIRT MEM : 14.824749 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1648.236207 s ] [ CPU TIME: 201496.066297 s ] <<<<< .. * Number of selectors 1310718 * pt2_n_tasks_max 132 * Number of tasks 1539967 * Number of fragmented tasks 16040 * Number of threads for PT2 128 * Memory (Gb) 25.16010345466435 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.543106 0.402E-02 0.820809 0.292E-01 0.020744 0.591E-03 471.6924 4 -295.542921 0.272E-02 0.818584 0.195E-01 0.020747 0.407E-03 575.6424 5 -295.542943 0.203E-02 0.819496 0.146E-01 0.020721 0.305E-03 668.6182 6 -295.542902 0.163E-02 0.818724 0.117E-01 0.020728 0.246E-03 765.7479 7 -295.542987 0.136E-02 0.818725 0.981E-02 0.020775 0.212E-03 845.7385 8 -295.543439 0.124E-02 0.821654 0.882E-02 0.020841 0.191E-03 939.3489 9 -295.543324 0.109E-02 0.820527 0.786E-02 0.020828 0.166E-03 1030.6593 10 -295.543819 0.108E-02 0.822683 0.734E-02 0.020923 0.174E-03 1047.2145 11 -295.543133 0.120E-02 0.816686 0.904E-02 0.020856 0.171E-03 1073.5117 12 -295.542626 0.119E-02 0.813332 0.878E-02 0.020777 0.173E-03 1139.1517 13 -295.543117 0.120E-02 0.817318 0.903E-02 0.020837 0.170E-03 1170.2561 14 -295.543523 0.119E-02 0.819232 0.857E-02 0.020915 0.176E-03 1233.4495 15 -295.543183 0.115E-02 0.817434 0.804E-02 0.020853 0.177E-03 1295.4919 16 -295.543805 0.125E-02 0.821108 0.839E-02 0.020958 0.197E-03 1302.0295 17 -295.543702 0.117E-02 0.820379 0.791E-02 0.020942 0.185E-03 1329.7334 18 -295.543789 0.111E-02 0.821011 0.748E-02 0.020954 0.175E-03 1381.8408 19 -295.543541 0.108E-02 0.819197 0.725E-02 0.020924 0.170E-03 1450.7159 20 -295.543329 0.105E-02 0.818088 0.697E-02 0.020881 0.167E-03 1524.0250 21 -295.542959 0.106E-02 0.815882 0.699E-02 0.020819 0.171E-03 1533.9308 22 -295.543348 0.108E-02 0.818671 0.719E-02 0.020873 0.173E-03 1569.0040 23 -295.543534 0.105E-02 0.819665 0.694E-02 0.020907 0.168E-03 1591.1987 24 -295.543377 0.102E-02 0.818094 0.682E-02 0.020896 0.161E-03 1626.0499 25 -295.543346 0.985E-03 0.817763 0.658E-02 0.020893 0.158E-03 1648.0979 26 -295.543144 0.968E-03 0.816601 0.643E-02 0.020859 0.155E-03 1663.5424 27 -295.543322 0.948E-03 0.817367 0.623E-02 0.020897 0.154E-03 1730.7929 28 -295.543432 0.920E-03 0.818386 0.609E-02 0.020908 0.149E-03 1795.9864 29 -295.543175 0.925E-03 0.816843 0.608E-02 0.020864 0.151E-03 1854.6046 30 -295.543208 0.894E-03 0.817139 0.588E-02 0.020866 0.145E-03 1911.1825 31 -295.543223 0.865E-03 0.817269 0.568E-02 0.020870 0.141E-03 1930.9083 32 -295.543114 0.844E-03 0.816349 0.558E-02 0.020855 0.137E-03 1985.9180 33 -295.543030 0.822E-03 0.815377 0.549E-02 0.020852 0.133E-03 2014.2747 34 -295.543219 0.828E-03 0.816729 0.552E-02 0.020878 0.134E-03 2076.8909 35 -295.543235 0.804E-03 0.816617 0.536E-02 0.020886 0.130E-03 2096.6908 36 -295.543147 0.789E-03 0.815573 0.526E-02 0.020883 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4108.8441 192 -295.543538 0.303E-03 0.817990 0.192E-02 0.020944 0.514E-04 4118.1482 193 -295.543570 0.303E-03 0.818206 0.192E-02 0.020949 0.514E-04 4126.3624 194 -295.543555 0.302E-03 0.818155 0.191E-02 0.020945 0.512E-04 4140.6075 195 -295.543534 0.301E-03 0.818039 0.190E-02 0.020941 0.512E-04 4146.7126 196 -295.543538 0.299E-03 0.817984 0.190E-02 0.020944 0.510E-04 4152.8164 197 -295.543516 0.299E-03 0.817841 0.189E-02 0.020940 0.508E-04 4159.8568 198 -295.543496 0.294E-03 0.817784 0.186E-02 0.020935 0.503E-04 4172.0389 199 -295.543466 0.294E-03 0.817630 0.186E-02 0.020929 0.504E-04 4174.6864 201 -295.543475 0.292E-03 0.817700 0.184E-02 0.020930 0.500E-04 4185.6142 202 -295.543482 0.291E-03 0.817815 0.184E-02 0.020930 0.498E-04 4189.5071 203 -295.543501 0.290E-03 0.817910 0.183E-02 0.020933 0.497E-04 4201.8336 204 -295.543490 0.289E-03 0.817821 0.182E-02 0.020932 0.494E-04 4203.7445 205 -295.543465 0.288E-03 0.817708 0.182E-02 0.020927 0.495E-04 4207.8632 206 -295.543426 0.290E-03 0.817470 0.182E-02 0.020921 0.496E-04 4211.2555 207 -295.543389 0.285E-03 0.817242 0.180E-02 0.020914 0.490E-04 4225.9317 208 -295.543421 0.285E-03 0.817450 0.180E-02 0.020920 0.491E-04 4228.7593 209 -295.543425 0.284E-03 0.817476 0.179E-02 0.020921 0.489E-04 4230.2084 210 -295.543426 0.283E-03 0.817485 0.178E-02 0.020921 0.487E-04 4235.1432 211 -295.543410 0.282E-03 0.817388 0.178E-02 0.020918 0.485E-04 4236.4145 212 -295.543393 0.281E-03 0.817271 0.177E-02 0.020916 0.484E-04 4240.2743 213 -295.543397 0.280E-03 0.817321 0.176E-02 0.020916 0.481E-04 4248.8972 214 -295.543392 0.279E-03 0.817261 0.176E-02 0.020915 0.479E-04 4257.0000 215 -295.543359 0.279E-03 0.817043 0.176E-02 0.020910 0.480E-04 4271.5161 216 -295.543352 0.278E-03 0.817040 0.175E-02 0.020908 0.478E-04 4278.8156 217 -295.543345 0.277E-03 0.817036 0.175E-02 0.020906 0.477E-04 4286.0318 218 -295.543334 0.275E-03 0.816747 0.172E-02 0.020909 0.477E-04 4298.9131 219 -295.543357 0.275E-03 0.816911 0.172E-02 0.020913 0.476E-04 4300.7005 220 -295.543342 0.274E-03 0.816787 0.172E-02 0.020911 0.474E-04 4307.8574 221 -295.543360 0.273E-03 0.816906 0.171E-02 0.020913 0.472E-04 4318.8705 222 -295.543324 0.274E-03 0.816681 0.172E-02 0.020907 0.474E-04 4321.3919 223 -295.543326 0.273E-03 0.816723 0.171E-02 0.020907 0.472E-04 4327.2981 224 -295.543336 0.272E-03 0.816726 0.171E-02 0.020910 0.471E-04 4336.5876 226 -295.543325 0.270E-03 0.816661 0.170E-02 0.020908 0.467E-04 4349.6928 227 -295.543308 0.269E-03 0.816552 0.169E-02 0.020906 0.466E-04 4357.3155 228 -295.543333 0.269E-03 0.816765 0.170E-02 0.020908 0.464E-04 4367.5046 229 -295.543328 0.268E-03 0.816776 0.169E-02 0.020907 0.463E-04 4379.3811 230 -295.543322 0.267E-03 0.816741 0.168E-02 0.020906 0.461E-04 4385.8602 231 -295.543313 0.267E-03 0.816695 0.168E-02 0.020903 0.459E-04 4397.0258 232 -295.543312 0.266E-03 0.816670 0.168E-02 0.020903 0.457E-04 4407.9561 234 -295.543298 0.264E-03 0.816590 0.166E-02 0.020901 0.454E-04 4418.0630 235 -295.543319 0.263E-03 0.816779 0.167E-02 0.020903 0.453E-04 4423.3342 236 -295.543335 0.263E-03 0.816852 0.166E-02 0.020906 0.452E-04 4430.3882 237 -295.543318 0.262E-03 0.816788 0.165E-02 0.020902 0.451E-04 4432.0730 239 -295.543313 0.260E-03 0.816734 0.165E-02 0.020902 0.448E-04 4438.2939 240 -295.543310 0.259E-03 0.816737 0.164E-02 0.020901 0.446E-04 4440.1685 241 -295.543296 0.259E-03 0.816646 0.164E-02 0.020899 0.444E-04 4448.1969 242 -295.543309 0.258E-03 0.816725 0.163E-02 0.020901 0.443E-04 4455.0352 243 -295.543307 0.257E-03 0.816718 0.163E-02 0.020901 0.441E-04 4456.1218 244 -295.543320 0.256E-03 0.816807 0.162E-02 0.020902 0.440E-04 4469.9958 245 -295.543300 0.256E-03 0.816673 0.162E-02 0.020899 0.439E-04 4476.3291 247 -295.543291 0.255E-03 0.816610 0.162E-02 0.020898 0.437E-04 4483.4226 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.089801769911166E-002 ------- .. >>>>> [ RES MEM : 4.422512 GB ] [ VIRT MEM : 15.995792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6142.047786 s ] [ CPU TIME: 774636.117748 s ] <<<<< .. * Number of generators 1310718 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.393204 GB ] [ VIRT MEM : 15.963562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6142.098540 s ] [ CPU TIME: 774642.612894 s ] <<<<< .. * Number of selectors 1310718 * pt2_n_tasks_max 132 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8646719744152783 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.41550625 # PT2 -0.12778507 0.00025534 # rPT2 -0.12516928 0.00025011 # # E+PT2 -295.54329132 0.00025534 # E+rPT2 -295.54067553 0.00025011 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 7.200985613586274E-003 E = -295.415506246223 Variance = 0.816610351155586 +/- 1.621170938868833E-003 PT norm = 0.144561466854455 +/- 1.512484167330933E-004 PT2 = -0.127785072862521 +/- 2.553400585659615E-004 rPT2 = -0.125169282971595 +/- 2.501131887212829E-004 E+PT2 = -295.543291319086 +/- 2.553400585659615E-004 E+rPT2 = -295.540675529195 +/- 2.501131887212829E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.74000795309 Vee = 312.384110328015 Vecp = 0.000000000000000E+000 T = 295.082716995837 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1356 -295.57290978 -0.1473 -295.56819508 -0.1592 -295.57343540 -0.1786 -295.57252980 -0.2127 -295.57010577 -0.2643 -295.56792551 -0.3274 -295.56645992 =========== =================== * Number of unique alpha determinants 177355 * Number of unique beta determinants 177404 * Saved determinants 2621440 .. >>>>> [ RES MEM : 3.534824 GB ] [ VIRT MEM : 15.387665 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6174.165279 s ] [ CPU TIME: 777034.900780 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) 4.603200454264879 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.4155062462 0.007201 0.255E-02 1 -295.4283069988 0.007346 0.140E-03 2 -295.4285375586 0.007452 0.121E-04 3 -295.4285740707 0.007569 0.188E-05 4 -295.4285796871 0.007610 0.323E-06 5 -295.4285805707 0.007613 0.514E-07 6 -295.4285807144 0.007612 0.881E-08 7 -295.4285807381 0.007612 0.134E-08 8 -295.4285807419 0.007612 0.185E-09 9 -295.4285807424 0.007611 0.296E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 6.129829 GB ] [ VIRT MEM : 18.868134 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6327.946006 s ] [ CPU TIME: 796339.827471 s ] <<<<< .. .. >>>>> [ RES MEM : 3.512596 GB ] [ VIRT MEM : 15.344681 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6328.222516 s ] [ CPU TIME: 796360.298043 s ] <<<<< .. * Energy of state 1 -295.4285807424495 * S^2 of state 1 0.7611342516200840E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.496624 GB ] [ VIRT MEM : 15.344681 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6343.907683 s ] [ CPU TIME: 796553.987079 s ] <<<<< .. * Number of generators 2621434 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.420444 GB ] [ VIRT MEM : 15.073231 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6344.929200 s ] [ CPU TIME: 796672.228829 s ] <<<<< .. * Number of selectors 2621434 * pt2_n_tasks_max 263 * PT2 Energy denominator -295.4285807424495 .. >>>>> [ RES MEM : 3.754269 GB ] [ VIRT MEM : 15.426579 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6345.664251 s ] [ CPU TIME: 796766.305743 s ] <<<<< .. * Number of generators 2621434 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.754292 GB ] [ VIRT MEM : 15.426579 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6345.698754 s ] [ CPU TIME: 796770.721643 s ] <<<<< .. * Number of selectors 2621434 * pt2_n_tasks_max 263 * Number of tasks 3010966 * Number of fragmented tasks 16731 * Number of threads for PT2 128 * Memory (Gb) 45.13610125772655 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.542272 0.791E-03 0.743250 0.505E-02 0.018121 0.176E-03 1450.4152 4 -295.543391 0.134E-02 0.750981 0.931E-02 0.018295 0.222E-03 1755.2159 5 -295.543730 0.107E-02 0.752482 0.722E-02 0.018362 0.181E-03 2043.9608 6 -295.544625 0.129E-02 0.757316 0.773E-02 0.018538 0.239E-03 2326.1553 7 -295.544543 0.108E-02 0.756839 0.649E-02 0.018525 0.201E-03 2553.2280 8 -295.544492 0.940E-03 0.755524 0.583E-02 0.018534 0.174E-03 2846.1988 9 -295.546777 0.250E-02 0.772313 0.180E-01 0.018858 0.368E-03 3120.5478 10 -295.545866 0.241E-02 0.767350 0.168E-01 0.018693 0.368E-03 3199.4744 11 -295.545815 0.217E-02 0.768394 0.152E-01 0.018654 0.334E-03 3261.5167 12 -295.545631 0.198E-02 0.766833 0.139E-01 0.018635 0.305E-03 3438.7197 13 -295.545893 0.184E-02 0.768783 0.129E-01 0.018668 0.282E-03 3525.5175 14 -295.546008 0.171E-02 0.769485 0.120E-01 0.018686 0.261E-03 3721.7626 15 -295.546437 0.165E-02 0.771982 0.114E-01 0.018759 0.254E-03 3864.3433 16 -295.546325 0.154E-02 0.772499 0.107E-01 0.018715 0.242E-03 3885.3697 17 -295.545977 0.149E-02 0.770057 0.103E-01 0.018662 0.233E-03 3936.5485 18 -295.545623 0.145E-02 0.767449 0.101E-01 0.018612 0.225E-03 4075.9358 19 -295.545537 0.137E-02 0.766895 0.955E-02 0.018597 0.214E-03 4275.2746 20 -295.545144 0.136E-02 0.764630 0.934E-02 0.018528 0.215E-03 4494.1271 21 -295.545300 0.130E-02 0.765043 0.888E-02 0.018566 0.208E-03 4521.4102 22 -295.545325 0.124E-02 0.765532 0.849E-02 0.018565 0.197E-03 4602.7424 23 -295.545061 0.122E-02 0.763795 0.829E-02 0.018520 0.194E-03 4657.5544 24 -295.544862 0.118E-02 0.762661 0.802E-02 0.018486 0.189E-03 4772.3095 25 -295.544939 0.114E-02 0.763165 0.773E-02 0.018497 0.181E-03 4854.3869 26 -295.545180 0.112E-02 0.764465 0.754E-02 0.018543 0.180E-03 4893.1772 27 -295.545349 0.109E-02 0.765415 0.732E-02 0.018571 0.175E-03 5088.0740 28 -295.545323 0.105E-02 0.765183 0.705E-02 0.018566 0.169E-03 5271.7767 29 -295.545346 0.101E-02 0.764767 0.681E-02 0.018584 0.164E-03 5447.5293 30 -295.545595 0.101E-02 0.766098 0.672E-02 0.018629 0.165E-03 5625.3633 31 -295.545365 0.998E-03 0.764420 0.667E-02 0.018599 0.162E-03 5675.8245 32 -295.545396 0.967E-03 0.764945 0.648E-02 0.018597 0.157E-03 5851.5399 33 -295.545437 0.938E-03 0.765156 0.628E-02 0.018605 0.152E-03 5923.7121 34 -295.545317 0.916E-03 0.764185 0.616E-02 0.018592 0.148E-03 6098.9635 35 -295.545572 0.926E-03 0.766294 0.635E-02 0.018621 0.146E-03 6163.6498 36 -295.545600 0.903E-03 0.766359 0.618E-02 0.018629 0.143E-03 6225.7940 37 -295.545415 0.898E-03 0.764984 0.616E-02 0.018602 0.141E-03 6278.1974 38 -295.545763 0.942E-03 0.766995 0.635E-02 0.018661 0.150E-03 6327.0847 39 -295.545671 0.922E-03 0.766572 0.620E-02 0.018644 0.147E-03 6406.8788 40 -295.545654 0.898E-03 0.766301 0.605E-02 0.018646 0.143E-03 6481.2001 41 -295.545762 0.883E-03 0.766779 0.592E-02 0.018668 0.142E-03 6624.3226 42 -295.545739 0.858E-03 0.766895 0.575E-02 0.018657 0.138E-03 6768.9549 43 -295.545797 0.840E-03 0.767139 0.562E-02 0.018670 0.135E-03 6925.2973 44 -295.545758 0.821E-03 0.767079 0.549E-02 0.018661 0.133E-03 6954.2793 45 -295.545981 0.833E-03 0.768087 0.546E-02 0.018708 0.138E-03 7036.2761 46 -295.545922 0.813E-03 0.767628 0.535E-02 0.018700 0.134E-03 7061.9402 47 -295.545797 0.805E-03 0.766870 0.529E-02 0.018679 0.133E-03 7206.6995 48 -295.545814 0.788E-03 0.766772 0.518E-02 0.018687 0.131E-03 7258.9502 49 -295.545614 0.790E-03 0.765638 0.516E-02 0.018651 0.132E-03 7324.4729 50 -295.545522 0.780E-03 0.765206 0.507E-02 0.018633 0.130E-03 7399.9360 51 -295.545579 0.766E-03 0.765729 0.500E-02 0.018639 0.128E-03 7459.2295 52 -295.545564 0.752E-03 0.765882 0.490E-02 0.018630 0.126E-03 7530.7166 53 -295.545583 0.739E-03 0.765723 0.481E-02 0.018641 0.124E-03 7561.3396 54 -295.545489 0.732E-03 0.765157 0.475E-02 0.018625 0.123E-03 7633.6387 55 -295.545497 0.718E-03 0.765239 0.467E-02 0.018626 0.121E-03 7679.3296 56 -295.545427 0.709E-03 0.764778 0.460E-02 0.018615 0.119E-03 7708.3119 57 -295.545370 0.701E-03 0.764557 0.455E-02 0.018602 0.118E-03 7727.8739 58 -295.545365 0.688E-03 0.764347 0.447E-02 0.018604 0.116E-03 7791.0167 59 -295.545508 0.692E-03 0.765244 0.449E-02 0.018627 0.116E-03 7802.1634 60 -295.545486 0.680E-03 0.765166 0.441E-02 0.018620 0.114E-03 7854.1533 61 -295.545435 0.671E-03 0.764914 0.435E-02 0.018612 0.113E-03 7915.5681 62 -295.545412 0.660E-03 0.764934 0.428E-02 0.018603 0.111E-03 7963.4940 63 -295.545470 0.652E-03 0.765263 0.422E-02 0.018614 0.110E-03 8038.5829 64 -295.545598 0.658E-03 0.765964 0.425E-02 0.018637 0.111E-03 8062.6536 65 -295.545531 0.651E-03 0.765578 0.420E-02 0.018625 0.110E-03 8096.4932 66 -295.545590 0.644E-03 0.765895 0.415E-02 0.018636 0.109E-03 8104.8322 67 -295.545633 0.636E-03 0.766275 0.410E-02 0.018640 0.107E-03 8151.4955 68 -295.545696 0.629E-03 0.766663 0.406E-02 0.018652 0.106E-03 8189.7209 69 -295.545672 0.617E-03 0.766786 0.398E-02 0.018641 0.104E-03 8241.5221 70 -295.545634 0.609E-03 0.766569 0.393E-02 0.018633 0.103E-03 8265.3997 71 -295.545572 0.604E-03 0.766177 0.389E-02 0.018623 0.102E-03 8321.0273 72 -295.545621 0.597E-03 0.766401 0.385E-02 0.018632 0.101E-03 8341.3632 73 -295.545549 0.593E-03 0.766024 0.381E-02 0.018619 0.101E-03 8369.5034 74 -295.545511 0.586E-03 0.765704 0.377E-02 0.018615 0.992E-04 8452.1263 75 -295.545500 0.579E-03 0.765736 0.372E-02 0.018610 0.980E-04 8482.9831 76 -295.545521 0.573E-03 0.765923 0.367E-02 0.018614 0.971E-04 8520.1708 77 -295.545558 0.567E-03 0.766042 0.363E-02 0.018622 0.961E-04 8589.4099 78 -295.545556 0.559E-03 0.765965 0.358E-02 0.018622 0.949E-04 8635.7508 79 -295.545602 0.554E-03 0.766398 0.356E-02 0.018627 0.938E-04 8655.5688 80 -295.545590 0.547E-03 0.766326 0.352E-02 0.018625 0.926E-04 8729.4383 81 -295.545638 0.543E-03 0.766657 0.349E-02 0.018632 0.917E-04 8755.1967 82 -295.545699 0.539E-03 0.766905 0.346E-02 0.018644 0.915E-04 8805.8142 83 -295.545640 0.536E-03 0.766463 0.344E-02 0.018636 0.907E-04 8821.2340 84 -295.545649 0.530E-03 0.766470 0.342E-02 0.018638 0.897E-04 8871.0214 85 -295.545667 0.524E-03 0.766416 0.338E-02 0.018645 0.889E-04 8912.3391 86 -295.545616 0.521E-03 0.766098 0.335E-02 0.018636 0.883E-04 8961.5571 87 -295.545569 0.517E-03 0.765745 0.333E-02 0.018630 0.875E-04 9012.8048 88 -295.545552 0.511E-03 0.765624 0.330E-02 0.018628 0.866E-04 9024.5278 89 -295.545611 0.509E-03 0.766135 0.330E-02 0.018634 0.858E-04 9065.6762 90 -295.545650 0.505E-03 0.766348 0.327E-02 0.018641 0.851E-04 9091.4338 91 -295.545573 0.505E-03 0.765866 0.327E-02 0.018628 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0.767050 0.300E-02 0.018652 0.782E-04 9529.6991 107 -295.545788 0.464E-03 0.767529 0.301E-02 0.018656 0.776E-04 9552.9137 109 -295.545723 0.457E-03 0.767271 0.296E-02 0.018642 0.769E-04 9580.3491 110 -295.545754 0.454E-03 0.767551 0.294E-02 0.018646 0.763E-04 9606.3161 111 -295.545650 0.462E-03 0.766932 0.298E-02 0.018628 0.776E-04 9646.5821 112 -295.545623 0.458E-03 0.766908 0.296E-02 0.018620 0.771E-04 9659.9623 113 -295.545575 0.456E-03 0.766626 0.295E-02 0.018612 0.768E-04 9689.8111 114 -295.545621 0.455E-03 0.766850 0.293E-02 0.018622 0.768E-04 9729.5263 115 -295.545548 0.457E-03 0.766382 0.294E-02 0.018610 0.770E-04 9752.3157 116 -295.545573 0.453E-03 0.766648 0.293E-02 0.018611 0.764E-04 9754.4417 117 -295.545611 0.451E-03 0.766984 0.292E-02 0.018615 0.758E-04 9766.8241 118 -295.545629 0.448E-03 0.767171 0.290E-02 0.018617 0.752E-04 9789.5264 119 -295.545682 0.447E-03 0.767467 0.290E-02 0.018626 0.751E-04 9798.1307 120 -295.545647 0.445E-03 0.767100 0.289E-02 0.018624 0.745E-04 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13033.9302 278 -295.545657 0.304E-03 0.766382 0.194E-02 0.018643 0.511E-04 13038.4219 279 -295.545637 0.303E-03 0.766267 0.193E-02 0.018640 0.510E-04 13048.5011 280 -295.545635 0.302E-03 0.766236 0.193E-02 0.018640 0.508E-04 13061.8975 281 -295.545658 0.302E-03 0.766384 0.192E-02 0.018643 0.508E-04 13085.9246 282 -295.545645 0.301E-03 0.766280 0.192E-02 0.018642 0.506E-04 13089.0931 283 -295.545678 0.302E-03 0.766498 0.193E-02 0.018647 0.507E-04 13100.6826 284 -295.545681 0.301E-03 0.766515 0.192E-02 0.018648 0.505E-04 13127.1052 285 -295.545694 0.300E-03 0.766546 0.191E-02 0.018651 0.505E-04 13128.9978 286 -295.545656 0.298E-03 0.766218 0.189E-02 0.018647 0.503E-04 13140.2127 287 -295.545661 0.297E-03 0.766247 0.189E-02 0.018648 0.501E-04 13155.9128 288 -295.545634 0.297E-03 0.766075 0.189E-02 0.018644 0.502E-04 13180.2239 289 -295.545610 0.297E-03 0.765964 0.189E-02 0.018639 0.502E-04 13193.3379 290 -295.545608 0.296E-03 0.765943 0.188E-02 0.018639 0.500E-04 13219.6014 292 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0.765981 0.183E-02 0.018647 0.488E-04 13462.7753 307 -295.545648 0.288E-03 0.766031 0.182E-02 0.018650 0.488E-04 13489.2437 308 -295.545660 0.288E-03 0.766173 0.182E-02 0.018651 0.486E-04 13505.0865 309 -295.545677 0.287E-03 0.766281 0.182E-02 0.018653 0.485E-04 13512.3209 310 -295.545690 0.287E-03 0.766350 0.181E-02 0.018656 0.484E-04 13539.1604 311 -295.545706 0.286E-03 0.766422 0.181E-02 0.018659 0.484E-04 13558.6915 312 -295.545692 0.285E-03 0.766347 0.180E-02 0.018656 0.483E-04 13585.3292 313 -295.545703 0.285E-03 0.766425 0.180E-02 0.018658 0.481E-04 13605.0752 314 -295.545713 0.284E-03 0.766491 0.180E-02 0.018659 0.480E-04 13609.5007 316 -295.545754 0.284E-03 0.766730 0.179E-02 0.018667 0.480E-04 13633.1764 317 -295.545744 0.283E-03 0.766701 0.179E-02 0.018664 0.479E-04 13661.1882 318 -295.545740 0.282E-03 0.766642 0.178E-02 0.018664 0.478E-04 13671.9432 319 -295.545741 0.281E-03 0.766627 0.178E-02 0.018665 0.476E-04 13675.6681 320 -295.545721 0.281E-03 0.766483 0.178E-02 0.018662 0.475E-04 13699.0897 322 -295.545729 0.280E-03 0.766483 0.177E-02 0.018664 0.474E-04 13725.4048 323 -295.545720 0.279E-03 0.766472 0.176E-02 0.018662 0.473E-04 13728.7267 324 -295.545726 0.279E-03 0.766541 0.176E-02 0.018663 0.472E-04 13738.3307 325 -295.545731 0.278E-03 0.766618 0.176E-02 0.018663 0.470E-04 13755.0971 326 -295.545723 0.277E-03 0.766529 0.175E-02 0.018662 0.469E-04 13757.6840 327 -295.545724 0.276E-03 0.766528 0.175E-02 0.018663 0.467E-04 13764.5266 328 -295.545749 0.276E-03 0.766621 0.174E-02 0.018668 0.469E-04 13793.7202 329 -295.545744 0.276E-03 0.766586 0.174E-02 0.018667 0.468E-04 13817.8212 330 -295.545731 0.274E-03 0.766578 0.173E-02 0.018664 0.465E-04 13829.7841 331 -295.545732 0.274E-03 0.766577 0.173E-02 0.018664 0.464E-04 13856.5908 332 -295.545724 0.273E-03 0.766510 0.172E-02 0.018663 0.463E-04 13858.0621 333 -295.545747 0.273E-03 0.766665 0.173E-02 0.018666 0.463E-04 13869.7193 335 -295.545735 0.273E-03 0.766569 0.172E-02 0.018665 0.462E-04 13883.1024 337 -295.545748 0.271E-03 0.766663 0.171E-02 0.018667 0.459E-04 13885.1783 338 -295.545739 0.270E-03 0.766572 0.171E-02 0.018666 0.458E-04 13889.5105 339 -295.545722 0.270E-03 0.766480 0.171E-02 0.018663 0.458E-04 13896.8307 340 -295.545733 0.270E-03 0.766519 0.170E-02 0.018666 0.457E-04 13905.7226 341 -295.545734 0.269E-03 0.766538 0.170E-02 0.018665 0.456E-04 13910.1614 342 -295.545726 0.268E-03 0.766477 0.169E-02 0.018664 0.454E-04 13936.3179 343 -295.545730 0.267E-03 0.766502 0.169E-02 0.018665 0.453E-04 13949.8928 344 -295.545720 0.267E-03 0.766414 0.169E-02 0.018664 0.452E-04 13962.8058 346 -295.545703 0.266E-03 0.766269 0.168E-02 0.018662 0.451E-04 13991.7655 347 -295.545698 0.265E-03 0.766251 0.167E-02 0.018661 0.451E-04 14003.6279 348 -295.545709 0.265E-03 0.766309 0.167E-02 0.018663 0.450E-04 14010.1649 349 -295.545710 0.264E-03 0.766331 0.166E-02 0.018663 0.448E-04 14018.5094 350 -295.545700 0.263E-03 0.766245 0.166E-02 0.018662 0.447E-04 14044.4845 351 -295.545721 0.263E-03 0.766383 0.166E-02 0.018665 0.447E-04 14059.9584 352 -295.545710 0.263E-03 0.766295 0.166E-02 0.018663 0.446E-04 14082.3388 353 -295.545711 0.262E-03 0.766293 0.165E-02 0.018664 0.445E-04 14086.1380 354 -295.545701 0.262E-03 0.766236 0.165E-02 0.018662 0.444E-04 14087.2890 355 -295.545681 0.262E-03 0.766101 0.165E-02 0.018659 0.444E-04 14095.5500 356 -295.545695 0.261E-03 0.766168 0.165E-02 0.018661 0.444E-04 14101.9212 357 -295.545678 0.261E-03 0.766069 0.165E-02 0.018658 0.443E-04 14124.2686 358 -295.545698 0.261E-03 0.766204 0.165E-02 0.018662 0.444E-04 14135.3287 359 -295.545711 0.261E-03 0.766270 0.164E-02 0.018664 0.443E-04 14154.7336 360 -295.545727 0.261E-03 0.766385 0.164E-02 0.018666 0.442E-04 14166.8260 361 -295.545729 0.260E-03 0.766410 0.164E-02 0.018666 0.441E-04 14194.6505 362 -295.545749 0.260E-03 0.766512 0.164E-02 0.018670 0.441E-04 14206.6021 363 -295.545730 0.260E-03 0.766383 0.164E-02 0.018667 0.441E-04 14221.0393 364 -295.545751 0.258E-03 0.766535 0.162E-02 0.018670 0.440E-04 14240.7100 365 -295.545742 0.258E-03 0.766492 0.162E-02 0.018668 0.439E-04 14245.3560 366 -295.545719 0.258E-03 0.766347 0.162E-02 0.018664 0.440E-04 14247.5947 367 -295.545725 0.258E-03 0.766393 0.162E-02 0.018665 0.439E-04 14266.6318 368 -295.545722 0.257E-03 0.766372 0.161E-02 0.018665 0.437E-04 14269.4354 369 -295.545753 0.258E-03 0.766568 0.162E-02 0.018670 0.439E-04 14286.2813 370 -295.545745 0.257E-03 0.766556 0.161E-02 0.018668 0.439E-04 14293.2217 371 -295.545754 0.257E-03 0.766618 0.161E-02 0.018669 0.438E-04 14314.1095 372 -295.545745 0.256E-03 0.766572 0.161E-02 0.018667 0.437E-04 14337.2294 373 -295.545743 0.256E-03 0.766587 0.160E-02 0.018667 0.436E-04 14347.2678 374 -295.545744 0.255E-03 0.766594 0.160E-02 0.018666 0.435E-04 14364.8378 375 -295.545749 0.254E-03 0.766605 0.160E-02 0.018668 0.434E-04 14376.1909 377 -295.545728 0.254E-03 0.766463 0.159E-02 0.018665 0.432E-04 14385.7197 378 -295.545699 0.255E-03 0.766274 0.160E-02 0.018660 0.434E-04 14412.1171 379 -295.545682 0.255E-03 0.766164 0.160E-02 0.018657 0.433E-04 14431.3553 380 -295.545677 0.254E-03 0.766118 0.159E-02 0.018657 0.432E-04 14454.9806 381 -295.545704 0.255E-03 0.766280 0.160E-02 0.018661 0.433E-04 14465.2713 382 -295.545692 0.254E-03 0.766185 0.160E-02 0.018660 0.433E-04 14478.5061 383 -295.545723 0.255E-03 0.766364 0.160E-02 0.018665 0.435E-04 14482.4921 384 -295.545765 0.254E-03 0.766612 0.159E-02 0.018672 0.433E-04 14504.1166 385 -295.545757 0.254E-03 0.766586 0.159E-02 0.018670 0.433E-04 14517.1887 386 -295.545748 0.253E-03 0.766560 0.158E-02 0.018668 0.432E-04 14531.7511 387 -295.545750 0.253E-03 0.766549 0.158E-02 0.018669 0.431E-04 14546.7393 388 -295.545746 0.252E-03 0.766522 0.157E-02 0.018668 0.430E-04 14569.3661 389 -295.545778 0.253E-03 0.766731 0.158E-02 0.018674 0.432E-04 14577.0308 390 -295.545772 0.253E-03 0.766679 0.158E-02 0.018673 0.431E-04 14585.6697 392 -295.545807 0.254E-03 0.766927 0.159E-02 0.018678 0.432E-04 14599.1821 393 -295.545785 0.254E-03 0.766797 0.159E-02 0.018674 0.432E-04 14611.1793 394 -295.545767 0.254E-03 0.766680 0.159E-02 0.018671 0.432E-04 14635.7347 395 -295.545758 0.254E-03 0.766639 0.159E-02 0.018669 0.431E-04 14665.7839 397 -295.545768 0.253E-03 0.766641 0.158E-02 0.018672 0.430E-04 14670.4739 398 -295.545759 0.252E-03 0.766579 0.158E-02 0.018671 0.429E-04 14691.7569 400 -295.545748 0.251E-03 0.766536 0.157E-02 0.018669 0.427E-04 14696.7961 401 -295.545762 0.251E-03 0.766635 0.157E-02 0.018671 0.427E-04 14706.3839 402 -295.545799 0.253E-03 0.766821 0.158E-02 0.018678 0.432E-04 14724.0738 403 -295.545797 0.252E-03 0.766787 0.157E-02 0.018678 0.431E-04 14746.0343 404 -295.545800 0.251E-03 0.766777 0.157E-02 0.018679 0.429E-04 14758.1649 405 -295.545785 0.251E-03 0.766676 0.157E-02 0.018677 0.428E-04 14773.7090 406 -295.545769 0.251E-03 0.766565 0.157E-02 0.018675 0.428E-04 14798.1183 407 -295.545758 0.250E-03 0.766500 0.156E-02 0.018673 0.427E-04 14804.2572 409 -295.545778 0.250E-03 0.766615 0.156E-02 0.018676 0.427E-04 14812.9156 410 -295.545760 0.250E-03 0.766464 0.156E-02 0.018674 0.426E-04 14827.9649 411 -295.545749 0.250E-03 0.766413 0.156E-02 0.018672 0.426E-04 14850.2509 412 -295.545767 0.250E-03 0.766526 0.156E-02 0.018675 0.426E-04 14864.6505 414 -295.545748 0.249E-03 0.766443 0.155E-02 0.018671 0.425E-04 14871.8712 415 -295.545759 0.249E-03 0.766517 0.155E-02 0.018673 0.424E-04 14878.1252 416 -295.545762 0.248E-03 0.766532 0.155E-02 0.018673 0.423E-04 14880.2313 417 -295.545750 0.248E-03 0.766456 0.155E-02 0.018671 0.422E-04 14890.7633 418 -295.545739 0.247E-03 0.766376 0.155E-02 0.018669 0.422E-04 14904.1207 419 -295.545732 0.247E-03 0.766295 0.154E-02 0.018669 0.421E-04 14906.2482 420 -295.545741 0.246E-03 0.766344 0.154E-02 0.018671 0.420E-04 14924.0927 421 -295.545750 0.246E-03 0.766410 0.154E-02 0.018672 0.419E-04 14947.1404 422 -295.545757 0.246E-03 0.766470 0.154E-02 0.018673 0.418E-04 14964.7639 423 -295.545758 0.245E-03 0.766465 0.153E-02 0.018673 0.417E-04 14985.9599 424 -295.545768 0.245E-03 0.766521 0.153E-02 0.018675 0.417E-04 14997.5183 425 -295.545747 0.245E-03 0.766397 0.153E-02 0.018671 0.417E-04 15001.4191 426 -295.545753 0.244E-03 0.766418 0.153E-02 0.018673 0.417E-04 15010.5104 427 -295.545750 0.244E-03 0.766428 0.152E-02 0.018672 0.416E-04 15017.6567 428 -295.545769 0.244E-03 0.766559 0.153E-02 0.018675 0.416E-04 15025.1620 429 -295.545781 0.244E-03 0.766627 0.152E-02 0.018677 0.415E-04 15030.4562 430 -295.545775 0.243E-03 0.766610 0.152E-02 0.018676 0.415E-04 15053.0619 431 -295.545785 0.243E-03 0.766673 0.152E-02 0.018677 0.414E-04 15064.5951 432 -295.545763 0.242E-03 0.766565 0.151E-02 0.018673 0.413E-04 15082.0921 433 -295.545777 0.242E-03 0.766654 0.151E-02 0.018675 0.413E-04 15097.3922 434 -295.545781 0.241E-03 0.766681 0.151E-02 0.018676 0.412E-04 15104.4102 436 -295.545776 0.241E-03 0.766663 0.151E-02 0.018675 0.411E-04 15107.6708 437 -295.545779 0.240E-03 0.766669 0.150E-02 0.018676 0.410E-04 15119.7030 438 -295.545766 0.240E-03 0.766609 0.150E-02 0.018673 0.410E-04 15131.3426 439 -295.545757 0.240E-03 0.766561 0.150E-02 0.018671 0.409E-04 15143.9209 440 -295.545759 0.239E-03 0.766566 0.149E-02 0.018672 0.409E-04 15160.7401 441 -295.545754 0.239E-03 0.766538 0.149E-02 0.018671 0.408E-04 15172.4932 442 -295.545746 0.238E-03 0.766493 0.149E-02 0.018669 0.407E-04 15195.9151 444 -295.545724 0.238E-03 0.766374 0.148E-02 0.018666 0.406E-04 15203.2860 445 -295.545737 0.238E-03 0.766445 0.148E-02 0.018668 0.406E-04 15210.6044 446 -295.545738 0.237E-03 0.766461 0.148E-02 0.018668 0.405E-04 15226.8431 447 -295.545734 0.237E-03 0.766422 0.148E-02 0.018667 0.404E-04 15228.3143 448 -295.545726 0.236E-03 0.766365 0.147E-02 0.018666 0.404E-04 15234.9694 450 -295.545723 0.235E-03 0.766367 0.147E-02 0.018665 0.402E-04 15248.5120 452 -295.545713 0.235E-03 0.766281 0.147E-02 0.018664 0.401E-04 15270.4222 453 -295.545709 0.234E-03 0.766251 0.146E-02 0.018663 0.400E-04 15282.6387 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.866330990802880E-002 ------- .. >>>>> [ RES MEM : 5.252758 GB ] [ VIRT MEM : 16.924774 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21646.055707 s ] [ CPU TIME: 2751303.664911 s ] <<<<< .. * Number of generators 2621434 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.182644 GB ] [ VIRT MEM : 16.854458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21646.129207 s ] [ CPU TIME: 2751313.071097 s ] <<<<< .. * Number of selectors 2621434 * pt2_n_tasks_max 263 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8760724664804022 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.42858074 # PT2 -0.11712841 0.00023424 # rPT2 -0.11498246 0.00022995 # # E+PT2 -295.54570916 0.00023424 # E+rPT2 -295.54356320 0.00022995 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 7.611342516200840E-003 E = -295.428580742450 Variance = 0.766250915897371 +/- 1.462624641714478E-003 PT norm = 0.136613725181728 +/- 1.463669110595893E-004 PT2 = -0.117128413376235 +/- 2.342398753153116E-004 rPT2 = -0.114982460089595 +/- 2.299482793156260E-004 E+PT2 = -295.545709155826 +/- 2.342398753153116E-004 E+rPT2 = -295.543563202539 +/- 2.299482793156260E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.75986461871 Vee = 312.361074284532 Vecp = 0.000000000000000E+000 T = 295.112535208715 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1252 -295.57615745 -0.1356 -295.57459582 -0.1473 -295.57114111 -0.1592 -295.57363409 -0.1786 -295.57290626 -0.2127 -295.57081963 -0.2643 -295.56869435 =========== =================== * Number of unique alpha determinants 295602 * Number of unique beta determinants 295574 * Saved determinants 5242880 .. >>>>> [ RES MEM : 4.245342 GB ] [ VIRT MEM : 16.734386 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21728.415101 s ] [ CPU TIME: 2758173.375076 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) 8.895488958805799 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.4285807424 0.007611 0.250E-02 1 -295.4416173004 0.007782 0.241E-03 2 -295.4418939493 0.007718 0.130E-04 3 -295.4419364438 0.007737 0.223E-05 4 -295.4419434221 0.007718 0.440E-06 5 -295.4419447332 0.007682 0.816E-07 6 -295.4419449836 0.007661 0.193E-07 7 -295.4419450389 0.007651 0.456E-08 8 -295.4419450513 0.007646 0.907E-09 9 -295.4419450541 0.007644 0.181E-09 10 -295.4419450547 0.007643 0.359E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 10.139465 GB ] [ VIRT MEM : 24.230515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22234.102154 s ] [ CPU TIME: 2821145.778063 s ] <<<<< .. .. >>>>> [ RES MEM : 4.670670 GB ] [ VIRT MEM : 17.183624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22234.620296 s ] [ CPU TIME: 2821159.832659 s ] <<<<< .. * Energy of state 1 -295.4419450546688 * S^2 of state 1 0.7642695502887808E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.226826 GB ] [ VIRT MEM : 16.710926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22274.480717 s ] [ CPU TIME: 2821456.308406 s ] <<<<< .. * Number of generators 5242877 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.252937 GB ] [ VIRT MEM : 16.350094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22276.021190 s ] [ CPU TIME: 2821589.662341 s ] <<<<< .. * Number of selectors 5242877 * pt2_n_tasks_max 525 * PT2 Energy denominator -295.4419450546688 .. >>>>> [ RES MEM : 5.000816 GB ] [ VIRT MEM : 17.161621 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22277.996492 s ] [ CPU TIME: 2821831.819238 s ] <<<<< .. * Number of generators 5242877 * Number of comb teeth 100 .. >>>>> [ RES MEM : 5.039642 GB ] [ VIRT MEM : 17.204594 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22278.071766 s ] [ CPU TIME: 2821835.547611 s ] <<<<< .. * Number of selectors 5242877 * pt2_n_tasks_max 525 * Number of tasks 5874751 * Number of fragmented tasks 17131 * Number of threads for PT2 128 * Memory (Gb) 45.43931642096490 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.547328 0.472E-02 0.704221 0.277E-01 0.016375 0.829E-03 4726.0485 4 -295.547209 0.316E-02 0.702450 0.187E-01 0.016371 0.554E-03 5764.4396 5 -295.547966 0.253E-02 0.708186 0.154E-01 0.016484 0.439E-03 6665.6615 6 -295.546478 0.257E-02 0.699590 0.153E-01 0.016236 0.439E-03 7625.6784 7 -295.546050 0.220E-02 0.697599 0.130E-01 0.016158 0.376E-03 8344.1246 8 -295.546377 0.192E-02 0.701008 0.117E-01 0.016177 0.325E-03 9340.1367 9 -295.546804 0.175E-02 0.703792 0.107E-01 0.016244 0.295E-03 10271.3758 10 -295.545948 0.180E-02 0.698035 0.113E-01 0.016114 0.294E-03 10452.2799 11 -295.545653 0.165E-02 0.696147 0.104E-01 0.016067 0.270E-03 10667.9193 12 -295.545663 0.150E-02 0.696819 0.951E-02 0.016053 0.246E-03 11278.3253 13 -295.545525 0.139E-02 0.696515 0.873E-02 0.016016 0.229E-03 11561.5687 14 -295.546440 0.159E-02 0.702759 0.103E-01 0.016159 0.257E-03 12146.3355 15 -295.546346 0.148E-02 0.702282 0.958E-02 0.016147 0.239E-03 12660.7208 16 -295.545942 0.144E-02 0.699342 0.944E-02 0.016092 0.230E-03 12713.8115 17 -295.546327 0.141E-02 0.701744 0.919E-02 0.016156 0.226E-03 12897.4191 18 -295.546383 0.133E-02 0.702621 0.870E-02 0.016152 0.213E-03 13324.2848 19 -295.546175 0.126E-02 0.701205 0.830E-02 0.016122 0.202E-03 14019.3121 20 -295.546010 0.121E-02 0.699855 0.798E-02 0.016100 0.193E-03 14768.8082 21 -295.546154 0.116E-02 0.700872 0.766E-02 0.016121 0.185E-03 14843.8603 22 -295.546238 0.111E-02 0.700816 0.727E-02 0.016149 0.178E-03 15202.7722 23 -295.546063 0.107E-02 0.699736 0.703E-02 0.016121 0.173E-03 15368.2824 24 -295.546388 0.107E-02 0.701653 0.695E-02 0.016178 0.176E-03 15754.6631 25 -295.546161 0.105E-02 0.700104 0.684E-02 0.016145 0.172E-03 15938.3346 26 -295.546386 0.104E-02 0.701455 0.671E-02 0.016181 0.169E-03 16051.4649 27 -295.546448 0.101E-02 0.702344 0.654E-02 0.016180 0.164E-03 16705.9020 28 -295.546269 0.986E-03 0.701129 0.642E-02 0.016152 0.161E-03 17303.1770 29 -295.546405 0.961E-03 0.702200 0.629E-02 0.016167 0.156E-03 17834.1230 30 -295.546361 0.929E-03 0.701659 0.609E-02 0.016166 0.151E-03 18382.2607 31 -295.546329 0.899E-03 0.701552 0.589E-02 0.016157 0.146E-03 18519.5082 32 -295.546111 0.898E-03 0.699791 0.597E-02 0.016130 0.144E-03 19062.0063 33 -295.546128 0.870E-03 0.699907 0.579E-02 0.016131 0.139E-03 19273.4620 34 -295.546220 0.846E-03 0.700241 0.562E-02 0.016154 0.136E-03 19849.5022 35 -295.546231 0.821E-03 0.700218 0.545E-02 0.016158 0.132E-03 20022.6035 36 -295.546023 0.827E-03 0.698984 0.547E-02 0.016121 0.134E-03 20187.6519 37 -295.546070 0.806E-03 0.698874 0.532E-02 0.016138 0.131E-03 20344.6633 38 -295.546039 0.785E-03 0.698724 0.518E-02 0.016133 0.128E-03 20452.3483 39 -295.546205 0.782E-03 0.699841 0.517E-02 0.016158 0.127E-03 20627.1205 40 -295.546299 0.768E-03 0.700362 0.506E-02 0.016174 0.125E-03 20878.0337 41 -295.546281 0.749E-03 0.700054 0.495E-02 0.016176 0.122E-03 21264.5202 42 -295.546389 0.739E-03 0.700621 0.486E-02 0.016195 0.120E-03 21744.7648 43 -295.546361 0.722E-03 0.700606 0.475E-02 0.016185 0.118E-03 22197.5869 44 -295.546315 0.707E-03 0.700405 0.464E-02 0.016175 0.115E-03 22282.1089 45 -295.546440 0.704E-03 0.701191 0.462E-02 0.016195 0.115E-03 22451.5404 46 -295.546286 0.706E-03 0.700108 0.464E-02 0.016173 0.114E-03 22523.7140 47 -295.546094 0.717E-03 0.698945 0.469E-02 0.016141 0.117E-03 23002.6346 48 -295.546148 0.704E-03 0.699036 0.460E-02 0.016154 0.115E-03 23156.6564 49 -295.546217 0.693E-03 0.699391 0.452E-02 0.016168 0.113E-03 23321.7574 50 -295.546260 0.680E-03 0.699484 0.443E-02 0.016180 0.112E-03 23593.2496 51 -295.546220 0.669E-03 0.699379 0.437E-02 0.016169 0.110E-03 23851.0291 52 -295.546541 0.731E-03 0.701363 0.473E-02 0.016222 0.120E-03 24030.5090 53 -295.546483 0.720E-03 0.700874 0.467E-02 0.016215 0.118E-03 24130.3147 54 -295.546571 0.711E-03 0.701359 0.460E-02 0.016231 0.117E-03 24277.0861 55 -295.546569 0.698E-03 0.701230 0.452E-02 0.016233 0.115E-03 24406.9854 56 -295.546605 0.687E-03 0.701615 0.446E-02 0.016235 0.113E-03 24497.6737 57 -295.546670 0.675E-03 0.702067 0.438E-02 0.016244 0.111E-03 24541.4351 58 -295.546636 0.664E-03 0.701737 0.432E-02 0.016242 0.109E-03 24682.3683 59 -295.546731 0.660E-03 0.702168 0.426E-02 0.016261 0.109E-03 24743.8203 60 -295.546750 0.649E-03 0.702302 0.419E-02 0.016265 0.107E-03 24853.1584 61 -295.546741 0.638E-03 0.702379 0.413E-02 0.016260 0.105E-03 24960.8762 62 -295.546724 0.627E-03 0.702222 0.405E-02 0.016258 0.104E-03 25073.8811 63 -295.546681 0.618E-03 0.701978 0.399E-02 0.016250 0.102E-03 25263.1270 64 -295.546661 0.609E-03 0.701874 0.393E-02 0.016246 0.101E-03 25313.4936 65 -295.546780 0.611E-03 0.702611 0.394E-02 0.016265 0.101E-03 25403.6162 66 -295.546792 0.602E-03 0.702654 0.388E-02 0.016267 0.996E-04 25439.2370 67 -295.546741 0.595E-03 0.702397 0.383E-02 0.016258 0.985E-04 25558.0165 68 -295.546829 0.593E-03 0.703016 0.382E-02 0.016271 0.979E-04 25666.5648 69 -295.546867 0.584E-03 0.703190 0.378E-02 0.016279 0.963E-04 25813.0930 70 -295.546856 0.576E-03 0.702918 0.373E-02 0.016281 0.950E-04 25873.0245 71 -295.546792 0.572E-03 0.702387 0.372E-02 0.016273 0.939E-04 26035.2520 72 -295.546793 0.564E-03 0.702422 0.367E-02 0.016273 0.926E-04 26093.8560 73 -295.546892 0.565E-03 0.703057 0.367E-02 0.016288 0.926E-04 26179.8925 74 -295.546924 0.558E-03 0.703296 0.363E-02 0.016292 0.914E-04 26416.6886 75 -295.546881 0.552E-03 0.703023 0.359E-02 0.016285 0.905E-04 26527.8679 76 -295.546825 0.549E-03 0.702607 0.358E-02 0.016277 0.896E-04 26615.3854 77 -295.546755 0.546E-03 0.702173 0.356E-02 0.016265 0.892E-04 26771.6238 78 -295.546788 0.540E-03 0.702305 0.352E-02 0.016273 0.883E-04 26906.5669 79 -295.546706 0.540E-03 0.701720 0.352E-02 0.016261 0.880E-04 26962.0030 80 -295.546817 0.544E-03 0.702393 0.355E-02 0.016279 0.887E-04 27118.1122 81 -295.546883 0.542E-03 0.702649 0.351E-02 0.016293 0.887E-04 27248.1371 82 -295.546838 0.537E-03 0.702172 0.350E-02 0.016290 0.877E-04 27391.6706 83 -295.546967 0.546E-03 0.702931 0.354E-02 0.016313 0.895E-04 27440.7334 84 -295.546998 0.540E-03 0.703026 0.350E-02 0.016320 0.887E-04 27582.2505 85 -295.547061 0.534E-03 0.703560 0.344E-02 0.016326 0.882E-04 27701.2103 86 -295.547121 0.531E-03 0.703891 0.342E-02 0.016338 0.880E-04 27846.2677 87 -295.547091 0.526E-03 0.703774 0.338E-02 0.016332 0.872E-04 27992.4811 88 -295.547116 0.520E-03 0.703952 0.335E-02 0.016335 0.863E-04 28057.0043 89 -295.547222 0.525E-03 0.704696 0.339E-02 0.016352 0.869E-04 28157.8163 90 -295.547210 0.520E-03 0.704491 0.336E-02 0.016353 0.859E-04 28227.4369 91 -295.547140 0.519E-03 0.704159 0.334E-02 0.016339 0.861E-04 28425.3898 92 -295.547231 0.520E-03 0.704803 0.337E-02 0.016353 0.857E-04 28541.6039 93 -295.547177 0.517E-03 0.704441 0.335E-02 0.016345 0.852E-04 28620.1110 94 -295.547244 0.516E-03 0.704837 0.334E-02 0.016357 0.851E-04 28667.8218 95 -295.547276 0.511E-03 0.705122 0.331E-02 0.016361 0.843E-04 28696.1751 96 -295.547285 0.506E-03 0.705221 0.328E-02 0.016361 0.834E-04 28781.5641 97 -295.547253 0.502E-03 0.704884 0.326E-02 0.016359 0.825E-04 28879.4100 98 -295.547162 0.505E-03 0.704208 0.330E-02 0.016347 0.826E-04 28924.7385 100 -295.547052 0.501E-03 0.703672 0.326E-02 0.016326 0.822E-04 29003.3882 101 -295.547030 0.497E-03 0.703586 0.322E-02 0.016321 0.815E-04 29032.1212 102 -295.547050 0.492E-03 0.703600 0.319E-02 0.016327 0.809E-04 29035.1269 103 -295.547068 0.488E-03 0.703716 0.316E-02 0.016329 0.802E-04 29147.2368 104 -295.547134 0.487E-03 0.704077 0.315E-02 0.016342 0.803E-04 29263.3326 105 -295.547193 0.486E-03 0.704456 0.315E-02 0.016351 0.801E-04 29369.2125 106 -295.547201 0.482E-03 0.704515 0.312E-02 0.016352 0.794E-04 29379.5733 107 -295.547200 0.477E-03 0.704599 0.309E-02 0.016350 0.787E-04 29432.8062 108 -295.547326 0.489E-03 0.705434 0.317E-02 0.016370 0.804E-04 29441.0044 109 -295.547310 0.485E-03 0.705249 0.315E-02 0.016369 0.797E-04 29499.7386 110 -295.547352 0.483E-03 0.705644 0.314E-02 0.016373 0.791E-04 29558.2424 111 -295.547362 0.478E-03 0.705784 0.312E-02 0.016373 0.784E-04 29655.0705 112 -295.547300 0.474E-03 0.705382 0.308E-02 0.016363 0.779E-04 29681.9516 113 -295.547297 0.470E-03 0.705333 0.306E-02 0.016363 0.772E-04 29769.6383 114 -295.547253 0.468E-03 0.705034 0.304E-02 0.016357 0.768E-04 29867.8778 115 -295.547236 0.464E-03 0.704941 0.302E-02 0.016354 0.762E-04 29941.2531 116 -295.547275 0.462E-03 0.705128 0.300E-02 0.016362 0.759E-04 29947.8924 117 -295.547250 0.458E-03 0.705012 0.297E-02 0.016357 0.755E-04 29969.2286 118 -295.547263 0.455E-03 0.705184 0.295E-02 0.016357 0.748E-04 30044.0043 119 -295.547247 0.451E-03 0.705069 0.293E-02 0.016354 0.742E-04 30070.5513 120 -295.547268 0.448E-03 0.705237 0.291E-02 0.016357 0.737E-04 30182.6423 121 -295.547284 0.445E-03 0.705238 0.289E-02 0.016362 0.732E-04 30202.6283 122 -295.547172 0.446E-03 0.704352 0.291E-02 0.016349 0.731E-04 30283.3407 123 -295.547315 0.465E-03 0.705273 0.303E-02 0.016371 0.759E-04 30391.6561 124 -295.547295 0.462E-03 0.705279 0.301E-02 0.016365 0.756E-04 30505.4893 125 -295.547324 0.459E-03 0.705587 0.300E-02 0.016367 0.750E-04 30599.5857 126 -295.547308 0.456E-03 0.705513 0.297E-02 0.016364 0.745E-04 30708.9996 127 -295.547315 0.452E-03 0.705520 0.295E-02 0.016366 0.739E-04 30755.4880 128 -295.547311 0.449E-03 0.705488 0.293E-02 0.016365 0.734E-04 30846.7596 129 -295.547330 0.446E-03 0.705636 0.291E-02 0.016368 0.728E-04 30887.7382 130 -295.547334 0.442E-03 0.705656 0.289E-02 0.016368 0.723E-04 30890.4994 131 -295.547346 0.439E-03 0.705667 0.286E-02 0.016372 0.718E-04 30981.9929 132 -295.547420 0.438E-03 0.706222 0.284E-02 0.016382 0.718E-04 31018.1920 133 -295.547381 0.436E-03 0.706042 0.283E-02 0.016374 0.717E-04 31025.8751 134 -295.547340 0.435E-03 0.705862 0.281E-02 0.016365 0.717E-04 31108.7115 135 -295.547416 0.438E-03 0.706296 0.283E-02 0.016379 0.724E-04 31159.6916 136 -295.547442 0.436E-03 0.706429 0.281E-02 0.016383 0.720E-04 31239.7480 137 -295.547474 0.434E-03 0.706608 0.279E-02 0.016389 0.717E-04 31357.5774 138 -295.547495 0.431E-03 0.706681 0.277E-02 0.016394 0.713E-04 31438.5065 139 -295.547462 0.429E-03 0.706480 0.276E-02 0.016388 0.710E-04 31477.0212 140 -295.547425 0.428E-03 0.706270 0.275E-02 0.016381 0.708E-04 31484.2216 141 -295.547377 0.428E-03 0.705944 0.275E-02 0.016374 0.708E-04 31548.3258 142 -295.547384 0.425E-03 0.706021 0.273E-02 0.016374 0.703E-04 31642.6604 143 -295.547343 0.422E-03 0.705769 0.272E-02 0.016368 0.699E-04 31750.7969 144 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0.708063 0.266E-02 0.016416 0.672E-04 32750.1811 158 -295.547698 0.408E-03 0.708356 0.266E-02 0.016419 0.669E-04 32798.8341 159 -295.547702 0.406E-03 0.708424 0.264E-02 0.016419 0.664E-04 32878.9363 160 -295.547729 0.404E-03 0.708584 0.263E-02 0.016424 0.662E-04 32959.6558 161 -295.547772 0.404E-03 0.708869 0.263E-02 0.016430 0.661E-04 32981.9474 162 -295.547798 0.402E-03 0.709076 0.262E-02 0.016433 0.658E-04 33029.1690 163 -295.547763 0.401E-03 0.708874 0.261E-02 0.016427 0.657E-04 33132.0904 164 -295.547744 0.399E-03 0.708762 0.260E-02 0.016423 0.654E-04 33134.1132 165 -295.547722 0.397E-03 0.708705 0.259E-02 0.016418 0.652E-04 33228.2300 167 -295.547861 0.398E-03 0.709667 0.259E-02 0.016438 0.652E-04 33279.5740 168 -295.547847 0.396E-03 0.709558 0.258E-02 0.016437 0.649E-04 33356.8818 169 -295.547834 0.394E-03 0.709523 0.256E-02 0.016433 0.646E-04 33434.7091 170 -295.547846 0.392E-03 0.709613 0.255E-02 0.016435 0.642E-04 33527.6189 171 -295.547858 0.390E-03 0.709734 0.254E-02 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0.016421 0.355E-04 46874.6112 562 -295.547883 0.215E-03 0.710902 0.138E-02 0.016420 0.354E-04 46901.5439 563 -295.547888 0.214E-03 0.710939 0.137E-02 0.016421 0.353E-04 46950.8515 564 -295.547880 0.214E-03 0.710895 0.137E-02 0.016419 0.353E-04 46982.4970 565 -295.547873 0.214E-03 0.710853 0.137E-02 0.016418 0.352E-04 47028.3103 566 -295.547886 0.214E-03 0.710949 0.137E-02 0.016420 0.352E-04 47051.0063 567 -295.547883 0.214E-03 0.710913 0.137E-02 0.016420 0.352E-04 47086.1374 568 -295.547881 0.213E-03 0.710918 0.137E-02 0.016419 0.351E-04 47138.3899 569 -295.547896 0.213E-03 0.711014 0.137E-02 0.016422 0.351E-04 47158.5414 570 -295.547897 0.213E-03 0.711003 0.137E-02 0.016422 0.351E-04 47189.9824 571 -295.547896 0.213E-03 0.710996 0.136E-02 0.016422 0.350E-04 47209.6697 572 -295.547894 0.212E-03 0.711002 0.136E-02 0.016421 0.350E-04 47214.8514 573 -295.547901 0.212E-03 0.711060 0.136E-02 0.016422 0.349E-04 47261.6631 575 -295.547891 0.211E-03 0.710994 0.136E-02 0.016420 0.348E-04 47270.0838 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.642048707894349E-002 ------- .. >>>>> [ RES MEM : 8.668365 GB ] [ VIRT MEM : 20.560604 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69581.994446 s ] [ CPU TIME: 8857907.261359 s ] <<<<< .. * Number of generators 5242877 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 8.459923 GB ] [ VIRT MEM : 20.357456 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69582.134226 s ] [ CPU TIME: 8857907.400977 s ] <<<<< .. * Number of selectors 5242877 * pt2_n_tasks_max 525 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8879721494963497 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.44194505 # PT2 -0.10594642 0.00021139 # rPT2 -0.10423484 0.00020797 # # E+PT2 -295.54789148 0.00021139 # E+rPT2 -295.54617989 0.00020797 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 7.642695502887808E-003 E = -295.441945054669 Variance = 0.710993927901430 +/- 1.356055192171811E-003 PT norm = 0.128142448388282 +/- 1.358138186245359E-004 PT2 = -0.105946423475748 +/- 2.113867301676200E-004 rPT2 = -0.104234836686757 +/- 2.079717330128963E-004 E+PT2 = -295.547891478145 +/- 2.113867301676200E-004 E+rPT2 = -295.546179891356 +/- 2.079717330128963E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.78191771995 Vee = 312.338623972495 Vecp = 0.000000000000000E+000 T = 295.143674309765 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1150 -295.57155761 -0.1252 -295.57363595 -0.1356 -295.57369014 -0.1473 -295.57180272 -0.1592 -295.57332892 -0.1786 -295.57288349 -0.2127 -295.57122080 =========== =================== * Number of unique alpha determinants 495435 * Number of unique beta determinants 495340 * Saved determinants 10485760 .. >>>>> [ RES MEM : 6.986408 GB ] [ VIRT MEM : 20.093788 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69901.855322 s ] [ CPU TIME: 8890200.089048 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 128 * Memory(Gb) 17.28814919292927 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.4419450547 0.007643 0.245E-02 1 -295.4553827810 0.007553 0.185E-03 2 -295.4556303245 0.007519 0.134E-04 3 -295.4556717762 0.007578 0.285E-05 4 -295.4556799438 0.007570 0.660E-06 5 -295.4556818756 0.007540 0.165E-06 6 -295.4556823870 0.007516 0.431E-07 7 -295.4556825171 0.007504 0.103E-07 8 -295.4556825456 0.007499 0.191E-08 9 -295.4556825516 0.007497 0.408E-09 10 -295.4556825528 0.007496 0.849E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 17.922947 GB ] [ VIRT MEM : 34.183643 GB ] <<<<< .. .. >>>>> [ WALL TIME: 72387.638190 s ] [ CPU TIME: 9193328.350118 s ] <<<<< .. .. >>>>> [ RES MEM : 6.907265 GB ] [ VIRT MEM : 20.003937 GB ] <<<<< .. .. >>>>> [ WALL TIME: 72388.622537 s ] [ CPU TIME: 9193338.012010 s ] <<<<< .. * Energy of state 1 -295.4556825528316 * S^2 of state 1 0.7495541382194280E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 6.892544 GB ] [ VIRT MEM : 20.003937 GB ] <<<<< .. .. >>>>> [ WALL TIME: 72453.554233 s ] [ CPU TIME: 9193922.262847 s ] <<<<< .. * Number of generators 10485751 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.881195 GB ] [ VIRT MEM : 19.380405 GB ] <<<<< .. .. >>>>> [ WALL TIME: 72456.948077 s ] [ CPU TIME: 9194157.636477 s ] <<<<< .. * Number of selectors 10485751 * pt2_n_tasks_max 870 * PT2 Energy denominator -295.4556825528316 .. >>>>> [ RES MEM : 8.460957 GB ] [ VIRT MEM : 21.089397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 72463.084444 s ] [ CPU TIME: 9194849.248140 s ] <<<<< .. * Number of generators 10485751 * Number of comb teeth 100 .. >>>>> [ RES MEM : 8.460957 GB ] [ VIRT MEM : 21.089397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 72463.242628 s ] [ CPU TIME: 9194849.406164 s ] <<<<< .. * Number of selectors 10485751 * pt2_n_tasks_max 870 * Number of tasks 11405509 * Number of fragmented tasks 17290 * Number of threads for PT2 128 * Memory (Gb) 46.03387547943741 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.553623 0.185E-02 0.681351 0.144E-01 0.014602 0.236E-03 10264.9434 4 -295.552062 0.211E-02 0.668220 0.173E-01 0.014419 0.257E-03 12493.4364 5 -295.551568 0.169E-02 0.665943 0.133E-01 0.014338 0.213E-03 14265.7354 6 -295.551440 0.136E-02 0.666308 0.107E-01 0.014293 0.178E-03 16357.5573 7 -295.552951 0.195E-02 0.675530 0.132E-01 0.014539 0.297E-03 17951.8917 8 -295.553145 0.169E-02 0.674645 0.114E-01 0.014624 0.271E-03 19959.1095 9 -295.553683 0.158E-02 0.677379 0.104E-01 0.014731 0.262E-03 21901.2513 10 -295.553698 0.141E-02 0.677514 0.927E-02 0.014730 0.234E-03 22233.3766 11 -295.554167 0.136E-02 0.681507 0.931E-02 0.014789 0.219E-03 22695.4558 12 -295.553776 0.130E-02 0.678427 0.904E-02 0.014738 0.206E-03 24079.4856 13 -295.552738 0.160E-02 0.671275 0.111E-01 0.014582 0.248E-03 24581.4947 14 -295.552498 0.150E-02 0.669416 0.104E-01 0.014545 0.232E-03 25957.2240 15 -295.552246 0.142E-02 0.667813 0.983E-02 0.014501 0.219E-03 26938.3505 16 -295.552353 0.133E-02 0.668588 0.922E-02 0.014521 0.206E-03 27141.3965 17 -295.552620 0.128E-02 0.669618 0.871E-02 0.014585 0.204E-03 27448.8844 18 -295.552817 0.122E-02 0.670562 0.827E-02 0.014623 0.196E-03 28576.4090 19 -295.552563 0.118E-02 0.669039 0.797E-02 0.014578 0.191E-03 29951.9061 20 -295.552487 0.112E-02 0.669487 0.757E-02 0.014545 0.184E-03 31399.3984 21 -295.552380 0.107E-02 0.668178 0.730E-02 0.014540 0.175E-03 31586.0896 22 -295.552138 0.105E-02 0.666517 0.716E-02 0.014500 0.172E-03 32068.5664 23 -295.552543 0.108E-02 0.669449 0.745E-02 0.014557 0.173E-03 32363.2668 24 -295.552479 0.104E-02 0.668647 0.718E-02 0.014557 0.166E-03 32947.2733 25 -295.552848 0.106E-02 0.670766 0.721E-02 0.014621 0.172E-03 33243.0837 26 -295.552682 0.104E-02 0.669585 0.702E-02 0.014597 0.167E-03 33501.4509 27 -295.552406 0.103E-02 0.667785 0.701E-02 0.014554 0.166E-03 34848.3620 28 -295.552248 0.101E-02 0.666888 0.681E-02 0.014526 0.162E-03 35963.4556 29 -295.552119 0.982E-03 0.665474 0.672E-02 0.014520 0.156E-03 37019.9120 30 -295.552050 0.950E-03 0.664979 0.651E-02 0.014508 0.151E-03 38178.9220 31 -295.552033 0.919E-03 0.664498 0.631E-02 0.014513 0.146E-03 38473.7383 32 -295.551765 0.929E-03 0.663191 0.625E-02 0.014463 0.150E-03 39672.6138 33 -295.551615 0.913E-03 0.662227 0.614E-02 0.014438 0.148E-03 40139.6110 34 -295.551415 0.908E-03 0.660932 0.609E-02 0.014407 0.147E-03 41233.6088 35 -295.551398 0.882E-03 0.660731 0.591E-02 0.014406 0.143E-03 41699.5581 36 -295.551679 0.903E-03 0.662077 0.590E-02 0.014460 0.149E-03 42089.4445 37 -295.551905 0.906E-03 0.663556 0.593E-02 0.014497 0.149E-03 42341.7563 38 -295.551688 0.909E-03 0.662290 0.591E-02 0.014459 0.150E-03 42568.7293 39 -295.551851 0.900E-03 0.662588 0.577E-02 0.014502 0.153E-03 42994.7986 40 -295.551763 0.882E-03 0.662206 0.563E-02 0.014483 0.150E-03 43480.3473 41 -295.551481 0.905E-03 0.660220 0.584E-02 0.014441 0.152E-03 44347.6149 42 -295.551450 0.884E-03 0.660197 0.571E-02 0.014432 0.149E-03 45159.8162 43 -295.551191 0.902E-03 0.658321 0.589E-02 0.014395 0.150E-03 46142.6998 44 -295.551368 0.899E-03 0.659346 0.584E-02 0.014426 0.149E-03 46360.0545 45 -295.551318 0.880E-03 0.659056 0.571E-02 0.014418 0.146E-03 46651.0565 46 -295.551403 0.865E-03 0.659630 0.562E-02 0.014431 0.144E-03 46823.5053 47 -295.551407 0.846E-03 0.659734 0.550E-02 0.014429 0.141E-03 47736.0057 48 -295.551557 0.841E-03 0.660820 0.549E-02 0.014449 0.139E-03 47995.5363 49 -295.551487 0.827E-03 0.660296 0.540E-02 0.014439 0.137E-03 48260.2504 50 -295.551541 0.812E-03 0.660905 0.533E-02 0.014442 0.134E-03 48749.2774 51 -295.551541 0.797E-03 0.661076 0.524E-02 0.014438 0.131E-03 49163.2206 52 -295.551562 0.782E-03 0.661323 0.514E-02 0.014440 0.129E-03 49673.5109 53 -295.551629 0.770E-03 0.661746 0.506E-02 0.014450 0.127E-03 49880.1947 54 -295.551416 0.782E-03 0.660432 0.512E-02 0.014415 0.129E-03 50265.9262 55 -295.551261 0.783E-03 0.659279 0.515E-02 0.014394 0.128E-03 50660.9666 56 -295.551216 0.770E-03 0.659196 0.506E-02 0.014382 0.127E-03 50844.3577 57 -295.551345 0.767E-03 0.660024 0.504E-02 0.014403 0.126E-03 50950.3482 58 -295.551193 0.769E-03 0.659045 0.505E-02 0.014379 0.126E-03 51365.7348 59 -295.551202 0.756E-03 0.658981 0.496E-02 0.014383 0.124E-03 51466.7814 60 -295.551153 0.745E-03 0.658584 0.490E-02 0.014376 0.122E-03 51698.4216 61 -295.551327 0.753E-03 0.659689 0.494E-02 0.014404 0.123E-03 52043.1727 62 -295.551307 0.741E-03 0.659668 0.485E-02 0.014399 0.122E-03 52307.1426 63 -295.551213 0.735E-03 0.659290 0.479E-02 0.014379 0.121E-03 52781.3392 64 -295.551201 0.724E-03 0.659063 0.472E-02 0.014381 0.119E-03 52894.6408 65 -295.551141 0.715E-03 0.658753 0.466E-02 0.014370 0.118E-03 53106.1358 66 -295.551155 0.704E-03 0.658976 0.459E-02 0.014368 0.116E-03 53187.6610 67 -295.551053 0.701E-03 0.658237 0.458E-02 0.014354 0.116E-03 53387.8276 68 -295.551148 0.698E-03 0.658895 0.458E-02 0.014369 0.115E-03 53665.7495 69 -295.551017 0.701E-03 0.658006 0.460E-02 0.014349 0.115E-03 53991.4890 70 -295.551001 0.691E-03 0.657870 0.453E-02 0.014347 0.113E-03 54114.2126 71 -295.551018 0.681E-03 0.657928 0.447E-02 0.014351 0.111E-03 54459.2243 72 -295.550932 0.677E-03 0.657359 0.444E-02 0.014338 0.111E-03 54566.9830 73 -295.550951 0.668E-03 0.657426 0.438E-02 0.014342 0.109E-03 54763.4525 74 -295.550851 0.666E-03 0.656738 0.438E-02 0.014327 0.109E-03 55199.9459 75 -295.550854 0.657E-03 0.656792 0.432E-02 0.014327 0.107E-03 55408.3026 76 -295.550840 0.648E-03 0.656755 0.427E-02 0.014324 0.106E-03 55634.5445 77 -295.550814 0.640E-03 0.656777 0.421E-02 0.014316 0.105E-03 56038.5127 78 -295.550846 0.633E-03 0.656747 0.416E-02 0.014325 0.104E-03 56351.3922 79 -295.550739 0.634E-03 0.656035 0.416E-02 0.014309 0.104E-03 56470.0224 80 -295.550694 0.627E-03 0.655786 0.412E-02 0.014301 0.103E-03 56816.5475 81 -295.550758 0.623E-03 0.656164 0.409E-02 0.014310 0.102E-03 57002.5548 82 -295.550733 0.616E-03 0.656201 0.404E-02 0.014302 0.101E-03 57300.5071 83 -295.550706 0.611E-03 0.656161 0.400E-02 0.014294 0.101E-03 57420.0659 84 -295.550737 0.605E-03 0.656318 0.396E-02 0.014300 0.996E-04 57647.1003 85 -295.550690 0.599E-03 0.656123 0.392E-02 0.014290 0.988E-04 57829.3112 86 -295.550641 0.594E-03 0.655749 0.389E-02 0.014283 0.979E-04 58053.4341 87 -295.550715 0.592E-03 0.656263 0.388E-02 0.014295 0.975E-04 58285.1141 89 -295.550655 0.581E-03 0.655992 0.380E-02 0.014282 0.959E-04 58495.6764 90 -295.550669 0.574E-03 0.656148 0.376E-02 0.014284 0.948E-04 58560.4029 91 -295.550611 0.571E-03 0.655883 0.372E-02 0.014272 0.945E-04 58837.4377 92 -295.550612 0.565E-03 0.655976 0.368E-02 0.014270 0.935E-04 58975.1202 93 -295.550549 0.562E-03 0.655529 0.367E-02 0.014260 0.930E-04 59174.2302 94 -295.550587 0.561E-03 0.655821 0.368E-02 0.014266 0.923E-04 59252.5141 95 -295.550551 0.556E-03 0.655588 0.365E-02 0.014260 0.915E-04 59345.0432 96 -295.550625 0.555E-03 0.656022 0.364E-02 0.014273 0.916E-04 59526.4678 97 -295.550640 0.549E-03 0.656118 0.360E-02 0.014275 0.906E-04 59771.6829 98 -295.550664 0.544E-03 0.656129 0.356E-02 0.014283 0.900E-04 59866.5330 99 -295.550662 0.539E-03 0.656146 0.353E-02 0.014282 0.891E-04 59891.3804 100 -295.550622 0.535E-03 0.656046 0.350E-02 0.014271 0.885E-04 60052.4047 101 -295.550639 0.530E-03 0.656124 0.347E-02 0.014275 0.876E-04 60141.7733 102 -295.550568 0.529E-03 0.655556 0.348E-02 0.014265 0.873E-04 60166.7722 103 -295.550599 0.525E-03 0.655711 0.345E-02 0.014271 0.866E-04 60406.4383 104 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