Master : irene6275 Slaves : irene6276,irene6279,irene6289,irene6277 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 thiophene as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 11/05/2021 17:33:07 =============== 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 : thiophene Task server running : tcp://10.131.16.178:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000233 s ] [ CPU TIME: 0.025662 s ] <<<<< .. * mo_num 94 MO map initialized: 9970345 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.097464 s ] [ CPU TIME: 0.277789 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.188405 s ] [ CPU TIME: 11.828908 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.190369 s ] [ CPU TIME: 12.079018 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.191685 s ] [ CPU TIME: 12.246777 s ] <<<<< .. AO map initialized : 12253725 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016754 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.195728 s ] [ CPU TIME: 12.754573 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016754 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.196452 s ] [ CPU TIME: 12.846805 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016754 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.197524 s ] [ CPU TIME: 12.983905 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016872 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.216579 s ] [ CPU TIME: 15.357650 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.016922 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.226779 s ] [ CPU TIME: 16.632314 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.232091 s ] [ CPU TIME: 17.236776 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.233358 s ] [ CPU TIME: 17.398404 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017147 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.264378 s ] [ CPU TIME: 21.331701 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.019623 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.331650 s ] [ CPU TIME: 25.980896 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.334105 s ] [ CPU TIME: 26.297706 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019878 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.354704 s ] [ CPU TIME: 28.914317 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.362592 s ] [ CPU TIME: 29.917000 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.425598 s ] [ CPU TIME: 37.919213 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.234796 -0.052169 C 6.000000 0.000000 -1.234796 -0.052169 C 6.000000 0.000000 0.711065 -1.313935 C 6.000000 0.000000 -0.711065 -1.313935 S 16.000000 0.000000 0.000000 1.149641 H 1.000000 0.000000 2.270319 0.235893 H 1.000000 0.000000 -2.270319 0.235893 H 1.000000 0.000000 1.316382 -2.205444 H 1.000000 0.000000 -1.316382 -2.205444 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0748 Angstrom Sorting the map AO integrals provided: Size of AO map : 75.8041572570801 MB Number of AO integrals : 6444674 cpu time : 396.698841000000 s wall time : 3.28780698776245 s ( x 120.657581931224 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.117458 GB ] [ VIRT MEM : 8.907005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.481354 s ] [ CPU TIME: 408.984516 s ] <<<<< .. Read mo_coef Buffers : 28.68890 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.734978 GB ] [ VIRT MEM : 11.350822 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.645735 s ] [ CPU TIME: 420.102765 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.734978 GB ] [ VIRT MEM : 11.350822 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.646709 s ] [ CPU TIME: 420.230118 s ] <<<<< .. 22.22222 % in 2.13204908370972 s 78.7250862121582 MB Molecular integrals provided: Size of MO map 97.7844009399414 MB Number of MO integrals: 5235899 cpu time : 260.226133000000 s wall time : 2.75877404212952 s ( x 94.3267295639514 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.485249 GB ] [ VIRT MEM : 9.389202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.250838 s ] [ CPU TIME: 670.758153 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.485249 GB ] [ VIRT MEM : 9.389202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.266329 s ] [ CPU TIME: 672.724135 s ] <<<<< .. * mo_label Canonical * Number of determinants 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.485249 GB ] [ VIRT MEM : 9.389202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.296559 s ] [ CPU TIME: 676.566579 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.485249 GB ] [ VIRT MEM : 9.389202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.297336 s ] [ CPU TIME: 676.664840 s ] <<<<< .. * Dimension of the psi arrays 5242880 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.641453 GB ] [ VIRT MEM : 9.561081 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.394407 s ] [ CPU TIME: 689.085814 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.680466 GB ] [ VIRT MEM : 9.604053 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.414524 s ] [ CPU TIME: 691.651386 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.680466 GB ] [ VIRT MEM : 9.604053 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.415315 s ] [ CPU TIME: 691.754297 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.373695 GB ] [ VIRT MEM : 11.725826 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.572649 s ] [ CPU TIME: 711.889701 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.373695 GB ] [ VIRT MEM : 11.725826 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.573425 s ] [ CPU TIME: 711.992854 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.373695 GB ] [ VIRT MEM : 11.725826 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.575140 s ] [ CPU TIME: 712.211261 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 1.380558 GB ] [ VIRT MEM : 11.785934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.599899 s ] [ CPU TIME: 715.363334 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.380558 GB ] [ VIRT MEM : 11.785934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.624829 s ] [ CPU TIME: 718.554233 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.380558 GB ] [ VIRT MEM : 11.785934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.625765 s ] [ CPU TIME: 718.673762 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.381119 GB ] [ VIRT MEM : 11.785934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.652938 s ] [ CPU TIME: 722.150983 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.381119 GB ] [ VIRT MEM : 11.785934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.655899 s ] [ CPU TIME: 722.528056 s ] <<<<< .. .. >>>>> [ RES MEM : 1.381119 GB ] [ VIRT MEM : 11.785934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.656136 s ] [ CPU TIME: 722.559067 s ] <<<<< .. * Nuclear repulsion energy 202.7006506490766 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.381119 GB ] [ VIRT MEM : 11.785934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.656983 s ] [ CPU TIME: 722.664807 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.674007 GB ] [ VIRT MEM : 12.108219 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.822171 s ] [ CPU TIME: 743.734306 s ] <<<<< .. .. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.108353 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.167709 s ] [ CPU TIME: 779.424298 s ] <<<<< .. .. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.280231 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.169011 s ] [ CPU TIME: 779.590246 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.280231 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.171022 s ] [ CPU TIME: 779.846046 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.280231 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.172014 s ] [ CPU TIME: 779.972358 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.280231 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.172991 s ] [ CPU TIME: 780.096743 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.280231 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.173744 s ] [ CPU TIME: 780.192924 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.280231 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.174923 s ] [ CPU TIME: 780.342964 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.280231 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.175650 s ] [ CPU TIME: 780.435734 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.280231 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.178528 s ] [ CPU TIME: 780.800509 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.280231 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.179473 s ] [ CPU TIME: 780.919647 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.717075 GB ] [ VIRT MEM : 12.327198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.193016 s ] [ CPU TIME: 782.503923 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.717224 GB ] [ VIRT MEM : 12.327198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.193437 s ] [ CPU TIME: 782.558194 s ] <<<<< .. * Energy of state 1 -551.3210024464543 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.717289 GB ] [ VIRT MEM : 12.327385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.354486 s ] [ CPU TIME: 858.715222 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.717289 GB ] [ VIRT MEM : 12.327385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.355273 s ] [ CPU TIME: 858.816593 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.717289 GB ] [ VIRT MEM : 12.327385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.357974 s ] [ CPU TIME: 859.162583 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.717289 GB ] [ VIRT MEM : 12.327385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.358742 s ] [ CPU TIME: 859.260559 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ RES MEM : 1.718002 GB ] [ VIRT MEM : 12.886005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.359340 s ] [ CPU TIME: 859.336684 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 1.718235 GB ] [ VIRT MEM : 13.143921 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.361931 s ] [ CPU TIME: 859.666314 s ] <<<<< .. * Number of core MOs 9 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.3210024464543 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of active MOs 85 Active MOs: 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 : 1.721767 GB ] [ VIRT MEM : 13.358776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.766576 s ] [ CPU TIME: 898.303641 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 1.721836 GB ] [ VIRT MEM : 13.358776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.854521 s ] [ CPU TIME: 907.529018 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 1.721836 GB ] [ VIRT MEM : 13.358776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.855182 s ] [ CPU TIME: 907.529278 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 1.721836 GB ] [ VIRT MEM : 13.358776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.855988 s ] [ CPU TIME: 907.529511 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 1.721836 GB ] [ VIRT MEM : 13.358776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.856598 s ] [ CPU TIME: 907.529733 s ] <<<<< .. Overlap of perturbed states: 0.464153704660835 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio -0.3006502260072215E-11 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.32100245 # PT2 -0.83047503 0.00000000 # rPT2 -0.56720482 0.00000000 # # E+PT2 -552.15147748 0.00000000 # E+rPT2 -551.88820726 0.00000000 # ============ ============================= N_det = 1 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -551.321002446454 Variance = 1.92486946574458 +/- 0.000000000000000E+000 PT norm = 0.681288268401001 +/- 0.000000000000000E+000 PT2 = -0.830475034888736 +/- 0.000000000000000E+000 rPT2 = -0.567204817530487 +/- 0.000000000000000E+000 E+PT2 = -552.151477481343 +/- 0.000000000000000E+000 E+rPT2 = -551.888207263985 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.720238 GB ] [ VIRT MEM : 13.358776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.062785 s ] [ CPU TIME: 907.736405 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 = 202.700650649077 Ven = -1710.08049636144 Vee = 404.785929301929 Vecp = 0.000000000000000E+000 T = 551.272913963976 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.730911 GB ] [ VIRT MEM : 13.382259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.279989 s ] [ CPU TIME: 935.240298 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.730915 GB ] [ VIRT MEM : 13.382259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.284629 s ] [ CPU TIME: 935.830518 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.730915 GB ] [ VIRT MEM : 13.382259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.289504 s ] [ CPU TIME: 936.437352 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.730919 GB ] [ VIRT MEM : 13.382259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.323045 s ] [ CPU TIME: 940.676397 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.731785 GB ] [ VIRT MEM : 13.382259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.475770 s ] [ CPU TIME: 960.221590 s ] <<<<< .. * Energy of state 1 -551.3390082466291 * S^2 of state 1 0.7158812490950957E-02 Starting slaves * Saved determinants 5 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.731964 GB ] [ VIRT MEM : 13.382259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.217935 s ] [ CPU TIME: 1013.893135 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 4 * Number of unique alpha determinants 5 .. >>>>> [ RES MEM : 1.731964 GB ] [ VIRT MEM : 13.382259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.218428 s ] [ CPU TIME: 1013.957939 s ] <<<<< .. * Number of selectors 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.3390082466291 * Estimated memory/thread (Gb) 0.7450580596923828E-06 Overlap of perturbed states: 0.400162286794210 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3108174527784800E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.33900825 # PT2 -0.78590951 0.00000000 # rPT2 -0.56129887 0.00000000 # # E+PT2 -552.12491775 0.00000000 # E+rPT2 -551.90030712 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 7.158812490950957E-003 E = -551.339008246629 Variance = 1.89744609839779 +/- 0.000000000000000E+000 PT norm = 0.632583817999014 +/- 0.000000000000000E+000 PT2 = -0.785909508336809 +/- 0.000000000000000E+000 rPT2 = -0.561298869244804 +/- 0.000000000000000E+000 E+PT2 = -552.124917754966 +/- 0.000000000000000E+000 E+rPT2 = -551.900307115874 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.03000417145 Vee = 404.713543997561 Vecp = 0.000000000000000E+000 T = 551.276801278186 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5672 -553.05027201 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.947174 GB ] [ VIRT MEM : 13.618599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.431870 s ] [ CPU TIME: 1188.762228 s ] <<<<< .. * Energy of state 1 -551.3489146499614 * S^2 of state 1 0.1303248056040442E-01 * Saved determinants 10 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.947220 GB ] [ VIRT MEM : 13.618599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.877048 s ] [ CPU TIME: 1228.685165 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 6 * Number of unique alpha determinants 6 .. >>>>> [ RES MEM : 1.947220 GB ] [ VIRT MEM : 13.618599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.877537 s ] [ CPU TIME: 1228.751961 s ] <<<<< .. * Number of selectors 10 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.3489146499614 * Estimated memory/thread (Gb) 0.1490116119384766E-05 Overlap of perturbed states: 0.370518833049068 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4777817752265252E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.34891465 # PT2 -0.76240841 0.00000000 # rPT2 -0.55629182 0.00000000 # # E+PT2 -552.11132306 0.00000000 # E+rPT2 -551.90520647 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 1.303248056040442E-002 E = -551.348914649961 Variance = 1.88074172524443 +/- 0.000000000000000E+000 PT norm = 0.608702581766389 +/- 0.000000000000000E+000 PT2 = -0.762408414862008 +/- 0.000000000000000E+000 rPT2 = -0.556291819183423 +/- 0.000000000000000E+000 E+PT2 = -552.111323064823 +/- 0.000000000000000E+000 E+rPT2 = -551.905206469145 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.00971752954 Vee = 404.676623312640 Vecp = 0.000000000000000E+000 T = 551.283528917860 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5613 -552.44953299 -0.5672 -552.78088738 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.947617 GB ] [ VIRT MEM : 13.618599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.012075 s ] [ CPU TIME: 1348.410363 s ] <<<<< .. * Energy of state 1 -551.3595444788500 * S^2 of state 1 0.9784812171155838E-03 * Saved determinants 20 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.947731 GB ] [ VIRT MEM : 13.618599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.817946 s ] [ CPU TIME: 1483.930728 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 12 * Number of unique alpha determinants 12 .. >>>>> [ RES MEM : 1.947731 GB ] [ VIRT MEM : 13.618599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.818613 s ] [ CPU TIME: 1483.997338 s ] <<<<< .. * Number of selectors 20 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.3595444788500 * Estimated memory/thread (Gb) 0.2980232238769531E-05 Overlap of perturbed states: 0.352041683761819 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6554160535633823E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.35954448 # PT2 -0.74296369 0.00000000 # rPT2 -0.54951241 0.00000000 # # E+PT2 -552.10250817 0.00000000 # E+rPT2 -551.90905689 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 9.784812171155838E-004 E = -551.359544478850 Variance = 1.86291495410455 +/- 0.000000000000000E+000 PT norm = 0.593331006910829 +/- 0.000000000000000E+000 PT2 = -0.742963688244187 +/- 0.000000000000000E+000 rPT2 = -0.549512413091452 +/- 0.000000000000000E+000 E+PT2 = -552.102508167094 +/- 0.000000000000000E+000 E+rPT2 = -551.909056891941 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.02969360049 Vee = 404.668722919932 Vecp = 0.000000000000000E+000 T = 551.300775552627 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5563 -552.22115726 -0.5613 -552.31183982 -0.5672 -552.54398942 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.950867 GB ] [ VIRT MEM : 13.618599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.005537 s ] [ CPU TIME: 1636.718815 s ] <<<<< .. * Energy of state 1 -551.3700835703644 * S^2 of state 1 0.7773440052105667E-02 * Saved determinants 40 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.950981 GB ] [ VIRT MEM : 13.618637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.441180 s ] [ CPU TIME: 1686.034402 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 21 * Number of unique alpha determinants 21 .. >>>>> [ RES MEM : 1.950981 GB ] [ VIRT MEM : 13.618637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.441637 s ] [ CPU TIME: 1686.095401 s ] <<<<< .. * Number of selectors 40 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.3700835703644 * Estimated memory/thread (Gb) 0.5960464477539062E-05 Overlap of perturbed states: 0.333401780857470 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8315524826628595E-01 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.37008357 # PT2 -0.72157532 0.00000000 # rPT2 -0.54115371 0.00000000 # # E+PT2 -552.09165889 0.00000000 # E+rPT2 -551.91123728 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 7.773440052105667E-003 E = -551.370083570364 Variance = 1.84079319755284 +/- 0.000000000000000E+000 PT norm = 0.577409543441628 +/- 0.000000000000000E+000 PT2 = -0.721575316772882 +/- 0.000000000000000E+000 rPT2 = -0.541153707106090 +/- 0.000000000000000E+000 E+PT2 = -552.091658887137 +/- 0.000000000000000E+000 E+rPT2 = -551.911237277470 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.01663318504 Vee = 404.636799747822 Vecp = 0.000000000000000E+000 T = 551.309099217774 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5495 -552.05239833 -0.5563 -552.12431928 -0.5613 -552.19821612 -0.5672 -552.36328692 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.954288 GB ] [ VIRT MEM : 13.776737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.895968 s ] [ CPU TIME: 1862.477723 s ] <<<<< .. * Energy of state 1 -551.3816538999884 * S^2 of state 1 0.1020512628687338E-01 * Saved determinants 80 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.954353 GB ] [ VIRT MEM : 13.776920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.518437 s ] [ CPU TIME: 1904.946908 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 40 * Number of unique alpha determinants 40 .. >>>>> [ RES MEM : 1.954353 GB ] [ VIRT MEM : 13.776920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.518897 s ] [ CPU TIME: 1905.012526 s ] <<<<< .. * Number of selectors 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.3816538999884 * Estimated memory/thread (Gb) 0.1192092895507812E-04 Overlap of perturbed states: 0.316397245987181 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1022794406460713 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.38165390 # PT2 -0.70077888 0.00000000 # rPT2 -0.53234606 0.00000000 # # E+PT2 -552.08243278 0.00000000 # E+rPT2 -551.91399996 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 1.020512628687338E-002 E = -551.381653899988 Variance = 1.81810129722858 +/- 0.000000000000000E+000 PT norm = 0.562491996376110 +/- 0.000000000000000E+000 PT2 = -0.700778881424337 +/- 0.000000000000000E+000 rPT2 = -0.532346055539501 +/- 0.000000000000000E+000 E+PT2 = -552.082432781413 +/- 0.000000000000000E+000 E+rPT2 = -551.913999955528 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.03343653182 Vee = 404.630276449964 Vecp = 0.000000000000000E+000 T = 551.320855532788 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5412 -552.08097985 -0.5495 -552.06733827 -0.5563 -552.10210527 -0.5613 -552.15161884 -0.5672 -552.26692646 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.960968 GB ] [ VIRT MEM : 13.954807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.523362 s ] [ CPU TIME: 1999.768063 s ] <<<<< .. * Energy of state 1 -551.3966602789768 * S^2 of state 1 0.1612576753767828E-01 * Saved determinants 160 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.960968 GB ] [ VIRT MEM : 13.954807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.410781 s ] [ CPU TIME: 2081.787306 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 69 * Number of unique alpha determinants 69 .. >>>>> [ RES MEM : 1.960968 GB ] [ VIRT MEM : 13.954807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.411306 s ] [ CPU TIME: 2081.856483 s ] <<<<< .. * Number of selectors 160 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.3966602789768 * Estimated memory/thread (Gb) 0.2384185791015625E-04 Overlap of perturbed states: 0.297204461621765 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1269821636403096 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.39666028 # PT2 -0.67474974 0.00000000 # rPT2 -0.52015681 0.00000000 # # E+PT2 -552.07141001 0.00000000 # E+rPT2 -551.91681709 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 1.612576753767828E-002 E = -551.396660278977 Variance = 1.78593517795906 +/- 0.000000000000000E+000 PT norm = 0.545164618827895 +/- 0.000000000000000E+000 PT2 = -0.674749735542963 +/- 0.000000000000000E+000 rPT2 = -0.520156810669146 +/- 0.000000000000000E+000 E+PT2 = -552.071410014520 +/- 0.000000000000000E+000 E+rPT2 = -551.916817089646 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.05458624160 Vee = 404.620411877511 Vecp = 0.000000000000000E+000 T = 551.336863436038 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5323 -552.03703385 -0.5412 -552.05404992 -0.5495 -552.05617313 -0.5563 -552.07856055 -0.5613 -552.11301854 -0.5672 -552.19323792 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.968933 GB ] [ VIRT MEM : 14.168335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.930767 s ] [ CPU TIME: 2238.770888 s ] <<<<< .. * Energy of state 1 -551.4175719122703 * S^2 of state 1 0.2536891845018568E-01 * Saved determinants 320 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.969055 GB ] [ VIRT MEM : 14.168335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.493598 s ] [ CPU TIME: 2308.482636 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 116 * Number of unique alpha determinants 116 .. >>>>> [ RES MEM : 1.969055 GB ] [ VIRT MEM : 14.168335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.494170 s ] [ CPU TIME: 2308.558351 s ] <<<<< .. * Number of selectors 320 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.4175719122703 * Estimated memory/thread (Gb) 0.4768371582031250E-04 Overlap of perturbed states: 0.273276935313488 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1609570128617315 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.41757191 # PT2 -0.64096898 0.00000000 # rPT2 -0.50340107 0.00000000 # # E+PT2 -552.05854089 0.00000000 # E+rPT2 -551.92097299 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 2.536891845018568E-002 E = -551.417571912270 Variance = 1.74220559002912 +/- 0.000000000000000E+000 PT norm = 0.522758964833209 +/- 0.000000000000000E+000 PT2 = -0.640968976109731 +/- 0.000000000000000E+000 rPT2 = -0.503401073507957 +/- 0.000000000000000E+000 E+PT2 = -552.058540888380 +/- 0.000000000000000E+000 E+rPT2 = -551.920972985778 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.05399257156 Vee = 404.585398493797 Vecp = 0.000000000000000E+000 T = 551.350371516416 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5202 -552.04583067 -0.5323 -552.04242877 -0.5412 -552.04880442 -0.5495 -552.05112829 -0.5563 -552.06477732 -0.5613 -552.08755809 -0.5672 -552.14133175 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.985592 GB ] [ VIRT MEM : 14.710918 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34.247386 s ] [ CPU TIME: 2605.761362 s ] <<<<< .. * Energy of state 1 -551.4455823650188 * S^2 of state 1 0.3346389533794498E-01 * Saved determinants 640 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.985603 GB ] [ VIRT MEM : 14.710918 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34.486300 s ] [ CPU TIME: 2635.750366 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 221 * Number of unique alpha determinants 222 .. >>>>> [ RES MEM : 1.985603 GB ] [ VIRT MEM : 14.710918 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34.487078 s ] [ CPU TIME: 2635.856743 s ] <<<<< .. * Number of selectors 640 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.4455823650188 * Estimated memory/thread (Gb) 0.9536743164062500E-04 Overlap of perturbed states: 0.244695178974589 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2057350267508951 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.44558237 # PT2 -0.59864343 0.00000000 # rPT2 -0.48095585 0.00000000 # # E+PT2 -552.04422580 0.00000000 # E+rPT2 -551.92653822 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 3.346389533794498E-002 E = -551.445582365019 Variance = 1.68473709809056 +/- 0.000000000000000E+000 PT norm = 0.494666735261822 +/- 0.000000000000000E+000 PT2 = -0.598643433959359 +/- 0.000000000000000E+000 rPT2 = -0.480955854952806 +/- 0.000000000000000E+000 E+PT2 = -552.044225798978 +/- 0.000000000000000E+000 E+rPT2 = -551.926538219972 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.13713690749 Vee = 404.599884688525 Vecp = 0.000000000000000E+000 T = 551.391019204867 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5034 -552.04578999 -0.5202 -552.04580591 -0.5323 -552.04423148 -0.5412 -552.04713814 -0.5495 -552.04869293 -0.5563 -552.05693441 -0.5613 -552.07159287 =========== =================== * Number of unique alpha determinants 365 * Number of unique beta determinants 365 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.988533 GB ] [ VIRT MEM : 14.710926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.389132 s ] [ CPU TIME: 2898.192937 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.988579 GB ] [ VIRT MEM : 14.710926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.392935 s ] [ CPU TIME: 2898.680843 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.988579 GB ] [ VIRT MEM : 14.710926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.400927 s ] [ CPU TIME: 2899.696461 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.988579 GB ] [ VIRT MEM : 14.710926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.408586 s ] [ CPU TIME: 2900.669857 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.988579 GB ] [ VIRT MEM : 14.710926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.410695 s ] [ CPU TIME: 2900.937921 s ] <<<<< .. .. >>>>> [ RES MEM : 1.988579 GB ] [ VIRT MEM : 14.710926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.410953 s ] [ CPU TIME: 2900.972153 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) 0.3852330148220062E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.4455823650 0.033464 0.204E-01 1 -551.4806799700 0.037146 0.969E-04 2 -551.4808127978 0.037279 0.138E-05 3 -551.4808146595 0.037274 0.393E-07 4 -551.4808147042 0.037270 0.657E-09 5 -551.4808147051 0.037270 0.785E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.989838 GB ] [ VIRT MEM : 14.711983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.432049 s ] [ CPU TIME: 2903.660644 s ] <<<<< .. .. >>>>> [ RES MEM : 1.989838 GB ] [ VIRT MEM : 14.711983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.432348 s ] [ CPU TIME: 2903.699557 s ] <<<<< .. * Energy of state 1 -551.4808147050837 * S^2 of state 1 0.3726956075120753E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.990322 GB ] [ VIRT MEM : 14.711983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.926516 s ] [ CPU TIME: 3010.689798 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 58 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.990326 GB ] [ VIRT MEM : 14.711983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.976451 s ] [ CPU TIME: 3013.382436 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.4808147050837 .. >>>>> [ RES MEM : 1.990368 GB ] [ VIRT MEM : 14.711983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.017121 s ] [ CPU TIME: 3018.587896 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 58 .. >>>>> [ RES MEM : 1.990368 GB ] [ VIRT MEM : 14.711983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.063841 s ] [ CPU TIME: 3024.566384 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) 0.3304837495088577E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.029454 0.382E-03 1.611789 0.155E-02 0.213352 0.173E-03 1.1036 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.213376633506050 ------- .. >>>>> [ RES MEM : 2.006756 GB ] [ VIRT MEM : 14.740200 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.740324 s ] [ CPU TIME: 3212.544266 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 58 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.006756 GB ] [ VIRT MEM : 14.740200 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.794929 s ] [ CPU TIME: 3219.566025 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2611237535914275 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.48081471 # PT2 -0.54869505 0.00011932 # rPT2 -0.45220506 0.00009834 # # E+PT2 -552.02950975 0.00011932 # E+rPT2 -551.93301976 0.00009834 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 3.726956075120753E-002 E = -551.480814705084 Variance = 1.61181291119296 +/- 4.602761415783617E-004 PT norm = 0.461927086785404 +/- 5.336182068773411E-005 PT2 = -0.548695049290010 +/- 1.193211149978929E-004 rPT2 = -0.452205056648039 +/- 9.833806890867405E-005 E+PT2 = -552.029509754374 +/- 1.193211149978929E-004 E+rPT2 = -551.933019761732 +/- 9.833806890867405E-005 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.13655825388 Vee = 404.539358764617 Vecp = 0.000000000000000E+000 T = 551.415734135101 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4810 -552.03496427 -0.5034 -552.03930450 -0.5202 -552.04112790 -0.5323 -552.04125272 -0.5412 -552.04331345 -0.5495 -552.04469998 -0.5563 -552.05005641 =========== =================== * Number of unique alpha determinants 614 * Number of unique beta determinants 614 .. >>>>> [ RES MEM : 2.009235 GB ] [ VIRT MEM : 14.740200 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41.472242 s ] [ CPU TIME: 3293.931032 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) 0.6952222436666489E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.4808147051 0.037270 0.239E-01 1 -551.5251546090 0.045923 0.124E-02 2 -551.5255568419 0.044275 0.313E-04 3 -551.5255851787 0.044633 0.441E-06 4 -551.5255857620 0.044647 0.133E-07 5 -551.5255857798 0.044645 0.372E-09 6 -551.5255857803 0.044645 0.990E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.011669 GB ] [ VIRT MEM : 14.741425 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41.498526 s ] [ CPU TIME: 3297.296629 s ] <<<<< .. .. >>>>> [ RES MEM : 2.011669 GB ] [ VIRT MEM : 14.741425 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41.498769 s ] [ CPU TIME: 3297.330634 s ] <<<<< .. * Energy of state 1 -551.5255857802949 * S^2 of state 1 0.4464501552596106E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.012047 GB ] [ VIRT MEM : 14.741425 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41.723649 s ] [ CPU TIME: 3325.034917 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 75 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.012047 GB ] [ VIRT MEM : 14.741425 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41.780651 s ] [ CPU TIME: 3332.327765 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.5255857802949 .. >>>>> [ RES MEM : 2.012104 GB ] [ VIRT MEM : 14.741425 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41.826496 s ] [ CPU TIME: 3338.195757 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 75 .. >>>>> [ RES MEM : 2.012104 GB ] [ VIRT MEM : 14.741425 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41.872672 s ] [ CPU TIME: 3344.103400 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) 0.5760251432657242E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.015766 0.102E-02 1.515401 0.370E-02 0.179427 0.304E-03 1.8543 35 -552.016418 0.131E-03 1.518195 0.624E-03 0.179592 0.321E-04 2.8787 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.179606849825167 ------- .. >>>>> [ RES MEM : 2.055790 GB ] [ VIRT MEM : 14.780540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.332182 s ] [ CPU TIME: 3757.962620 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 75 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.055790 GB ] [ VIRT MEM : 14.780540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.383350 s ] [ CPU TIME: 3764.535518 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3295796939511749 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.52558578 # PT2 -0.49090138 0.00011195 # rPT2 -0.41615677 0.00009490 # # E+PT2 -552.01648716 0.00011195 # E+rPT2 -551.94174255 0.00009490 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 4.464501552596106E-002 E = -551.525585780295 Variance = 1.51850280912900 +/- 5.307971475272881E-004 PT norm = 0.423800483512191 +/- 3.078088525880929E-005 PT2 = -0.490901377897944 +/- 1.119465630977548E-004 rPT2 = -0.416156771190929 +/- 9.490158785899449E-005 E+PT2 = -552.016487158193 +/- 1.119465630977548E-004 E+rPT2 = -551.941742551486 +/- 9.490158785899449E-005 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.18002819242 Vee = 404.497504064394 Vecp = 0.000000000000000E+000 T = 551.456287698655 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4522 -552.04244215 -0.4810 -552.03943786 -0.5034 -552.04023753 -0.5202 -552.04100675 -0.5323 -552.04109564 -0.5412 -552.04232055 -0.5495 -552.04325303 =========== =================== * Number of unique alpha determinants 1034 * Number of unique beta determinants 1034 .. >>>>> [ RES MEM : 2.058784 GB ] [ VIRT MEM : 14.780540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.078835 s ] [ CPU TIME: 3846.502811 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) 0.1274259015917778E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.5255857803 0.044645 0.261E-01 1 -551.5797132782 0.052303 0.153E-02 2 -551.5802728897 0.050503 0.374E-04 3 -551.5803146280 0.050939 0.477E-06 4 -551.5803153475 0.050961 0.986E-08 5 -551.5803153635 0.050958 0.212E-09 6 -551.5803153638 0.050958 0.505E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.064037 GB ] [ VIRT MEM : 14.780540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.129604 s ] [ CPU TIME: 3852.990917 s ] <<<<< .. .. >>>>> [ RES MEM : 2.064037 GB ] [ VIRT MEM : 14.780540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.129863 s ] [ CPU TIME: 3853.028129 s ] <<<<< .. * Energy of state 1 -551.5803153638286 * S^2 of state 1 0.5095775650098727E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.064480 GB ] [ VIRT MEM : 14.780781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.477307 s ] [ CPU TIME: 3895.510282 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 93 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.064861 GB ] [ VIRT MEM : 14.780781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.523547 s ] [ CPU TIME: 3901.429400 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.5803153638286 .. >>>>> [ RES MEM : 2.065502 GB ] [ VIRT MEM : 14.780781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.563296 s ] [ CPU TIME: 3906.517816 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 93 .. >>>>> [ RES MEM : 2.065502 GB ] [ VIRT MEM : 14.780781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.607821 s ] [ CPU TIME: 3912.217447 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) 0.1067103162407875 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.005667 0.689E-03 1.400298 0.269E-02 0.145103 0.244E-03 3.9017 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.145149615845741 ------- .. >>>>> [ RES MEM : 2.168434 GB ] [ VIRT MEM : 14.882584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.357384 s ] [ CPU TIME: 4497.164305 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 93 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.168434 GB ] [ VIRT MEM : 14.882584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.410066 s ] [ CPU TIME: 4503.909042 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4108890372528656 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.58031536 # PT2 -0.42575419 0.00012603 # rPT2 -0.37178914 0.00011005 # # E+PT2 -552.00606956 0.00012603 # E+rPT2 -551.95210451 0.00011005 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 5.095775650098727E-002 E = -551.580315363829 Variance = 1.40244903519617 +/- 5.962337373734676E-004 PT norm = 0.380985059872092 +/- 4.800638396054748E-005 PT2 = -0.425754192548137 +/- 1.260262504235435E-004 rPT2 = -0.371789141485848 +/- 1.100522138589443E-004 E+PT2 = -552.006069556377 +/- 1.260262504235435E-004 E+rPT2 = -551.952104505314 +/- 1.100522138589443E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.12024634700 Vee = 404.381088334301 Vecp = 0.000000000000000E+000 T = 551.458191999795 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4162 -552.03893497 -0.4522 -552.04033619 -0.4810 -552.03950217 -0.5034 -552.03991143 -0.5202 -552.04039691 -0.5323 -552.04052280 -0.5412 -552.04131985 =========== =================== * Number of unique alpha determinants 1723 * Number of unique beta determinants 1723 .. >>>>> [ RES MEM : 2.173138 GB ] [ VIRT MEM : 14.882584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.621511 s ] [ CPU TIME: 4530.931703 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) 0.2353073656558990E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.5803153638 0.050958 0.272E-01 1 -551.6431272798 0.051903 0.109E-02 2 -551.6437353194 0.050163 0.319E-04 3 -551.6437712529 0.050386 0.477E-06 4 -551.6437719933 0.050368 0.110E-07 5 -551.6437720116 0.050361 0.290E-09 6 -551.6437720121 0.050361 0.668E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.181545 GB ] [ VIRT MEM : 14.892372 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.851601 s ] [ CPU TIME: 4560.214050 s ] <<<<< .. .. >>>>> [ RES MEM : 2.179218 GB ] [ VIRT MEM : 14.887478 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.852237 s ] [ CPU TIME: 4560.299015 s ] <<<<< .. * Energy of state 1 -551.6437720121196 * S^2 of state 1 0.5036085147524418E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.179844 GB ] [ VIRT MEM : 14.887955 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55.233071 s ] [ CPU TIME: 4670.187615 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.179844 GB ] [ VIRT MEM : 14.887955 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55.279379 s ] [ CPU TIME: 4676.113603 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * PT2 Energy denominator -551.6437720121196 .. >>>>> [ RES MEM : 2.181019 GB ] [ VIRT MEM : 14.887955 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55.320567 s ] [ CPU TIME: 4681.386079 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.177319 GB ] [ VIRT MEM : 14.884045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55.364192 s ] [ CPU TIME: 4686.970089 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * Number of tasks 10707 * Number of fragmented tasks 467 * Number of threads for PT2 128 * Memory (Gb) 0.2049913734197616 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.000340 0.509E-03 1.262507 0.414E-02 0.112250 0.106E-03 3.4480 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.112061000645275 ------- .. >>>>> [ RES MEM : 2.421291 GB ] [ VIRT MEM : 15.145294 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59.950005 s ] [ CPU TIME: 5238.309360 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.421291 GB ] [ VIRT MEM : 15.145294 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59.993381 s ] [ CPU TIME: 5243.860404 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5019628204875820 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.64377201 # PT2 -0.35613233 0.00020886 # rPT2 -0.32024532 0.00018782 # # E+PT2 -551.99990434 0.00020886 # E+rPT2 -551.96401733 0.00018782 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 5.036085147524418E-002 E = -551.643772012120 Variance = 1.26199373620629 +/- 9.593793905623921E-004 PT norm = 0.334755135353104 +/- 9.292101351898889E-005 PT2 = -0.356132331100743 +/- 2.088627429879698E-004 rPT2 = -0.320245320080550 +/- 1.878159047631172E-004 E+PT2 = -551.999904343220 +/- 2.088627429879698E-004 E+rPT2 = -551.964017332200 +/- 1.878159047631172E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.18309038126 Vee = 404.325821871751 Vecp = 0.000000000000000E+000 T = 551.512845848309 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3718 -552.03803255 -0.4162 -552.03840032 -0.4522 -552.03923294 -0.4810 -552.03902154 -0.5034 -552.03933225 -0.5202 -552.03969270 -0.5323 -552.03983718 =========== =================== * Number of unique alpha determinants 2915 * Number of unique beta determinants 2915 .. >>>>> [ RES MEM : 2.423195 GB ] [ VIRT MEM : 15.141384 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60.692813 s ] [ CPU TIME: 5316.741769 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) 0.4413072764873505E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.6437720121 0.050361 0.266E-01 1 -551.7129485247 0.043663 0.110E-02 2 -551.7136353499 0.042111 0.246E-04 3 -551.7136666917 0.042016 0.499E-06 4 -551.7136674939 0.041978 0.157E-07 5 -551.7136675187 0.041972 0.488E-09 6 -551.7136675195 0.041972 0.169E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.436733 GB ] [ VIRT MEM : 15.167770 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60.851518 s ] [ CPU TIME: 5337.051255 s ] <<<<< .. .. >>>>> [ RES MEM : 2.429497 GB ] [ VIRT MEM : 15.152130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60.852947 s ] [ CPU TIME: 5337.238198 s ] <<<<< .. * Energy of state 1 -551.7136675195222 * S^2 of state 1 0.4197238321168838E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.431229 GB ] [ VIRT MEM : 15.153084 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.965603 s ] [ CPU TIME: 5444.542999 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.431229 GB ] [ VIRT MEM : 15.153084 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.013682 s ] [ CPU TIME: 5450.693653 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * PT2 Energy denominator -551.7136675195222 .. >>>>> [ RES MEM : 2.422878 GB ] [ VIRT MEM : 15.143394 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.057449 s ] [ CPU TIME: 5456.296138 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.419151 GB ] [ VIRT MEM : 15.139660 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.101560 s ] [ CPU TIME: 5461.942213 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * Number of tasks 21840 * Number of fragmented tasks 680 * Number of threads for PT2 128 * Memory (Gb) 0.4014867529273033 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -551.999721 0.360E-03 1.102903 0.179E-02 0.082229 0.123E-03 4.7846 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 8.223817323589652E-002 ------- .. >>>>> [ RES MEM : 2.797909 GB ] [ VIRT MEM : 15.508305 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67.795038 s ] [ CPU TIME: 6117.248110 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.797909 GB ] [ VIRT MEM : 15.508305 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67.857479 s ] [ CPU TIME: 6125.240575 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5980096447567418 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.71366752 # PT2 -0.28566206 0.00035735 # rPT2 -0.26395489 0.00033019 # # E+PT2 -551.99932958 0.00035735 # E+rPT2 -551.97762241 0.00033019 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 4.197238321168838E-002 E = -551.713667519522 Variance = 1.09887080879954 +/- 1.882097652873444E-003 PT norm = 0.286771988234375 +/- 1.486127987391915E-004 PT2 = -0.285662061974929 +/- 3.573472517754102E-004 rPT2 = -0.263954893700338 +/- 3.301927991570843E-004 E+PT2 = -551.999329581497 +/- 3.573472517754102E-004 E+rPT2 = -551.977622413223 +/- 3.301927991570843E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.14018582328 Vee = 404.189128043113 Vecp = 0.000000000000000E+000 T = 551.536739611566 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3202 -552.04141883 -0.3718 -552.04001455 -0.4162 -552.03961027 -0.4522 -552.03980209 -0.4810 -552.03958648 -0.5034 -552.03970318 -0.5202 -552.03989180 =========== =================== * Number of unique alpha determinants 5099 * Number of unique beta determinants 5100 .. >>>>> [ RES MEM : 2.802231 GB ] [ VIRT MEM : 15.508305 GB ] <<<<< .. .. >>>>> [ WALL TIME: 68.287979 s ] [ CPU TIME: 6180.129719 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) 0.8428617194294930E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.7136675195 0.041972 0.236E-01 1 -551.7827583098 0.032604 0.981E-03 2 -551.7834495437 0.031517 0.302E-04 3 -551.7834907629 0.031466 0.705E-06 4 -551.7834920216 0.031441 0.196E-07 5 -551.7834920571 0.031437 0.582E-09 6 -551.7834920581 0.031437 0.163E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.829407 GB ] [ VIRT MEM : 15.562027 GB ] <<<<< .. .. >>>>> [ WALL TIME: 68.690729 s ] [ CPU TIME: 6231.655760 s ] <<<<< .. .. >>>>> [ RES MEM : 2.814743 GB ] [ VIRT MEM : 15.529793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 68.692937 s ] [ CPU TIME: 6231.943687 s ] <<<<< .. * Energy of state 1 -551.7834920580912 * S^2 of state 1 0.3143673959952494E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.795219 GB ] [ VIRT MEM : 15.510212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.463793 s ] [ CPU TIME: 6308.639480 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.795219 GB ] [ VIRT MEM : 15.510212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.515451 s ] [ CPU TIME: 6315.251363 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * PT2 Energy denominator -551.7834920580912 .. >>>>> [ RES MEM : 2.795971 GB ] [ VIRT MEM : 15.510212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.560142 s ] [ CPU TIME: 6320.970491 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.795971 GB ] [ VIRT MEM : 15.510212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.603574 s ] [ CPU TIME: 6326.529437 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * Number of tasks 56763 * Number of fragmented tasks 12968 * Number of threads for PT2 128 * Memory (Gb) 0.7944775119423866 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.003593 0.640E-03 0.928590 0.545E-02 0.057371 0.692E-04 5.9310 19 -552.003533 0.398E-03 0.927248 0.196E-02 0.057459 0.102E-03 6.9441 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.742328695035292E-002 ------- .. >>>>> [ RES MEM : 3.455212 GB ] [ VIRT MEM : 16.159359 GB ] <<<<< .. .. >>>>> [ WALL TIME: 77.547922 s ] [ CPU TIME: 7283.700310 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.455212 GB ] [ VIRT MEM : 16.159359 GB ] <<<<< .. .. >>>>> [ WALL TIME: 77.601771 s ] [ CPU TIME: 7290.644536 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6897559153624131 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.78349206 # PT2 -0.21996771 0.00038463 # rPT2 -0.20802238 0.00036374 # # E+PT2 -552.00345977 0.00038463 # E+rPT2 -551.99151444 0.00036374 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 3.143673959952494E-002 E = -551.783492058091 Variance = 0.927278809363975 +/- 1.862520014959196E-003 PT norm = 0.239631565012527 +/- 2.158473987613737E-004 PT2 = -0.219967707413647 +/- 3.846252883182780E-004 rPT2 = -0.208022378671120 +/- 3.637382428256818E-004 E+PT2 = -552.003459765505 +/- 3.846252883182780E-004 E+rPT2 = -551.991514436762 +/- 3.637382428256818E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.21231494967 Vee = 404.125573945476 Vecp = 0.000000000000000E+000 T = 551.602598297022 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2640 -552.04318120 -0.3202 -552.04242115 -0.3718 -552.04139542 -0.4162 -552.04085613 -0.4522 -552.04076034 -0.4810 -552.04050203 -0.5034 -552.04048443 =========== =================== * Number of unique alpha determinants 9895 * Number of unique beta determinants 9894 .. >>>>> [ RES MEM : 3.461403 GB ] [ VIRT MEM : 16.159359 GB ] <<<<< .. .. >>>>> [ WALL TIME: 78.292577 s ] [ CPU TIME: 7378.739908 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) 0.1668278574943542 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.7834920581 0.031437 0.185E-01 1 -551.8443500747 0.018404 0.675E-03 2 -551.8449337956 0.017697 0.125E-04 3 -551.8449547946 0.017574 0.329E-06 4 -551.8449554353 0.017551 0.124E-07 5 -551.8449554568 0.017548 0.340E-09 6 -551.8449554574 0.017548 0.101E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.528114 GB ] [ VIRT MEM : 16.266792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 79.634828 s ] [ CPU TIME: 7550.369094 s ] <<<<< .. .. >>>>> [ RES MEM : 3.498810 GB ] [ VIRT MEM : 16.202332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 79.639095 s ] [ CPU TIME: 7550.917932 s ] <<<<< .. * Energy of state 1 -551.8449554574286 * S^2 of state 1 0.1754794060238487E-01 * Saved determinants 81920 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.461437 GB ] [ VIRT MEM : 16.159359 GB ] <<<<< .. .. >>>>> [ WALL TIME: 81.518445 s ] [ CPU TIME: 7659.496263 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.461437 GB ] [ VIRT MEM : 16.159359 GB ] <<<<< .. .. >>>>> [ WALL TIME: 81.574386 s ] [ CPU TIME: 7666.656189 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * PT2 Energy denominator -551.8449554574286 .. >>>>> [ RES MEM : 3.472828 GB ] [ VIRT MEM : 16.169147 GB ] <<<<< .. .. >>>>> [ WALL TIME: 81.629389 s ] [ CPU TIME: 7673.694688 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.472828 GB ] [ VIRT MEM : 16.169147 GB ] <<<<< .. .. >>>>> [ WALL TIME: 81.673375 s ] [ CPU TIME: 7679.323672 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * Number of tasks 129452 * Number of fragmented tasks 20043 * Number of threads for PT2 128 * Memory (Gb) 1.580459029972553 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.011355 0.168E-02 0.770573 0.681E-02 0.039264 0.477E-03 6.5094 5 -552.011090 0.122E-02 0.768829 0.490E-02 0.039213 0.341E-03 9.2053 6 -552.010587 0.111E-02 0.764869 0.574E-02 0.039153 0.281E-03 10.5267 7 -552.010108 0.106E-02 0.761146 0.618E-02 0.039103 0.241E-03 12.0579 8 -552.009606 0.103E-02 0.758635 0.595E-02 0.039014 0.215E-03 13.6435 9 -552.009961 0.973E-03 0.760512 0.557E-02 0.039090 0.205E-03 15.3026 11 -552.010231 0.915E-03 0.762152 0.538E-02 0.039149 0.179E-03 17.2815 12 -552.010208 0.833E-03 0.761831 0.491E-02 0.039163 0.164E-03 18.7858 13 -552.009982 0.799E-03 0.761459 0.452E-02 0.039080 0.173E-03 20.1695 14 -552.010209 0.774E-03 0.762621 0.435E-02 0.039138 0.171E-03 21.4217 15 -552.010158 0.721E-03 0.762696 0.404E-02 0.039110 0.161E-03 22.8578 17 -552.010169 0.652E-03 0.762182 0.375E-02 0.039132 0.141E-03 24.0759 18 -552.009970 0.646E-03 0.761298 0.364E-02 0.039080 0.143E-03 25.6293 19 -552.010016 0.613E-03 0.761821 0.348E-02 0.039084 0.135E-03 26.9953 20 -552.009903 0.592E-03 0.761049 0.339E-02 0.039066 0.129E-03 28.4741 22 -552.009724 0.555E-03 0.760693 0.312E-02 0.039002 0.126E-03 30.3990 24 -552.009883 0.451E-03 0.761316 0.267E-02 0.039053 0.988E-04 32.5671 26 -552.009957 0.447E-03 0.761699 0.256E-02 0.039064 0.988E-04 34.7465 27 -552.009820 0.451E-03 0.760682 0.267E-02 0.039050 0.961E-04 35.9040 28 -552.009806 0.435E-03 0.760535 0.257E-02 0.039051 0.926E-04 37.7890 30 -552.009856 0.424E-03 0.760745 0.249E-02 0.039069 0.910E-04 40.1623 32 -552.009816 0.396E-03 0.760355 0.235E-02 0.039063 0.839E-04 42.4543 33 -552.009844 0.385E-03 0.760629 0.229E-02 0.039064 0.813E-04 43.4795 34 -552.009736 0.388E-03 0.760088 0.229E-02 0.039044 0.815E-04 45.0244 35 -552.009703 0.379E-03 0.759849 0.223E-02 0.039041 0.791E-04 46.0257 36 -552.009815 0.385E-03 0.760222 0.220E-02 0.039074 0.840E-04 47.5325 38 -552.009909 0.401E-03 0.760882 0.224E-02 0.039083 0.863E-04 48.5965 39 -552.010002 0.402E-03 0.761451 0.226E-02 0.039105 0.869E-04 50.3570 41 -552.009935 0.385E-03 0.761268 0.215E-02 0.039087 0.836E-04 51.5709 42 -552.009941 0.375E-03 0.761145 0.210E-02 0.039095 0.820E-04 52.9359 43 -552.009828 0.384E-03 0.760567 0.214E-02 0.039074 0.829E-04 54.2697 44 -552.009817 0.375E-03 0.760475 0.209E-02 0.039073 0.810E-04 55.4590 47 -552.009667 0.345E-03 0.759540 0.195E-02 0.039049 0.730E-04 57.6384 49 -552.009734 0.336E-03 0.759803 0.188E-02 0.039068 0.720E-04 59.4054 51 -552.009840 0.332E-03 0.760604 0.190E-02 0.039080 0.697E-04 61.4271 53 -552.009845 0.315E-03 0.760625 0.181E-02 0.039082 0.654E-04 62.7016 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.908225236428774E-002 ------- .. >>>>> [ RES MEM : 4.638012 GB ] [ VIRT MEM : 17.344967 GB ] <<<<< .. .. >>>>> [ WALL TIME: 146.019122 s ] [ CPU TIME: 15828.213467 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.638012 GB ] [ VIRT MEM : 17.344967 GB ] <<<<< .. .. >>>>> [ WALL TIME: 146.096814 s ] [ CPU TIME: 15838.198890 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7675386026624503 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.84495546 # PT2 -0.16488946 0.00031517 # rPT2 -0.15868759 0.00030331 # # E+PT2 -552.00984491 0.00031517 # E+rPT2 -552.00364304 0.00030331 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 1.754794060238487E-002 E = -551.844955457429 Variance = 0.760625305920159 +/- 1.807794043698304E-003 PT norm = 0.197692317413418 +/- 1.654198892798710E-004 PT2 = -0.164889455706702 +/- 3.151676976886807E-004 rPT2 = -0.158687587370027 +/- 3.033135220735031E-004 E+PT2 = -552.009844913135 +/- 3.151676976886807E-004 E+rPT2 = -552.003643044799 +/- 3.033135220735031E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.29994784759 Vee = 404.088190664629 Vecp = 0.000000000000000E+000 T = 551.666151076454 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2080 -552.04265526 -0.2640 -552.04289605 -0.3202 -552.04257968 -0.3718 -552.04193565 -0.4162 -552.04150122 -0.4522 -552.04135106 -0.4810 -552.04111630 =========== =================== * Number of unique alpha determinants 21583 * Number of unique beta determinants 21584 .. >>>>> [ RES MEM : 4.649727 GB ] [ VIRT MEM : 17.336277 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.795686 s ] [ CPU TIME: 16047.228352 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) 0.3429287411272526 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.8449554574 0.017548 0.113E-01 1 -551.8861510799 0.005470 0.305E-03 2 -551.8864836185 0.005175 0.198E-04 3 -551.8865092368 0.005128 0.481E-06 4 -551.8865102824 0.005115 0.174E-07 5 -551.8865103178 0.005114 0.696E-09 6 -551.8865103192 0.005114 0.236E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.719349 GB ] [ VIRT MEM : 17.490982 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.662672 s ] [ CPU TIME: 16764.972770 s ] <<<<< .. .. >>>>> [ RES MEM : 4.582813 GB ] [ VIRT MEM : 17.276127 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.675976 s ] [ CPU TIME: 16766.691016 s ] <<<<< .. * Energy of state 1 -551.8865103192046 * S^2 of state 1 0.5113948833040081E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.574039 GB ] [ VIRT MEM : 17.276127 GB ] <<<<< .. .. >>>>> [ WALL TIME: 156.560813 s ] [ CPU TIME: 16855.592652 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.574039 GB ] [ VIRT MEM : 17.276127 GB ] <<<<< .. .. >>>>> [ WALL TIME: 156.655537 s ] [ CPU TIME: 16867.715069 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * PT2 Energy denominator -551.8865103192046 .. >>>>> [ RES MEM : 4.599133 GB ] [ VIRT MEM : 17.297619 GB ] <<<<< .. .. >>>>> [ WALL TIME: 156.776563 s ] [ CPU TIME: 16883.206356 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.599350 GB ] [ VIRT MEM : 17.297619 GB ] <<<<< .. .. >>>>> [ WALL TIME: 156.825662 s ] [ CPU TIME: 16889.490877 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * Number of tasks 262654 * Number of fragmented tasks 26685 * Number of threads for PT2 128 * Memory (Gb) 3.152422066032886 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.013499 0.136E-02 0.627163 0.765E-02 0.027958 0.386E-03 6.9295 9 -552.013400 0.782E-03 0.628307 0.503E-02 0.027804 0.171E-03 8.3822 12 -552.013385 0.692E-03 0.628676 0.456E-02 0.027805 0.145E-03 9.6010 14 -552.013414 0.738E-03 0.628148 0.446E-02 0.027843 0.154E-03 11.1571 18 -552.014237 0.779E-03 0.633059 0.453E-02 0.027985 0.154E-03 12.7280 20 -552.014261 0.700E-03 0.633887 0.410E-02 0.027967 0.140E-03 14.3272 24 -552.014049 0.598E-03 0.633329 0.351E-02 0.027898 0.118E-03 15.7993 26 -552.014061 0.552E-03 0.633583 0.324E-02 0.027892 0.109E-03 17.1566 28 -552.014200 0.522E-03 0.634439 0.307E-02 0.027913 0.102E-03 18.3643 29 -552.014163 0.505E-03 0.634443 0.296E-02 0.027899 0.998E-04 19.6880 33 -552.014242 0.461E-03 0.635000 0.277E-02 0.027907 0.915E-04 21.6782 37 -552.014155 0.454E-03 0.634165 0.271E-02 0.027908 0.898E-04 22.7272 38 -552.014108 0.444E-03 0.633788 0.266E-02 0.027904 0.875E-04 23.8781 42 -552.014329 0.429E-03 0.635009 0.254E-02 0.027942 0.852E-04 25.5547 45 -552.014438 0.427E-03 0.635657 0.248E-02 0.027959 0.879E-04 26.7823 49 -552.014443 0.413E-03 0.635000 0.240E-02 0.027985 0.855E-04 28.1669 52 -552.014444 0.415E-03 0.635099 0.240E-02 0.027979 0.848E-04 29.5092 53 -552.014404 0.409E-03 0.634790 0.238E-02 0.027975 0.833E-04 30.6491 61 -552.014532 0.371E-03 0.635875 0.211E-02 0.027988 0.793E-04 32.2657 67 -552.014345 0.331E-03 0.635385 0.194E-02 0.027926 0.691E-04 33.6316 71 -552.014456 0.324E-03 0.635976 0.190E-02 0.027948 0.673E-04 35.1968 76 -552.014433 0.307E-03 0.636008 0.180E-02 0.027939 0.640E-04 36.7057 78 -552.014438 0.299E-03 0.635938 0.176E-02 0.027944 0.624E-04 37.7325 84 -552.014357 0.276E-03 0.635527 0.166E-02 0.027929 0.562E-04 40.8118 87 -552.014327 0.264E-03 0.635486 0.159E-02 0.027921 0.537E-04 41.8253 96 -552.014329 0.247E-03 0.635056 0.150E-02 0.027936 0.502E-04 44.2032 104 -552.014300 0.223E-03 0.634791 0.135E-02 0.027934 0.447E-04 45.2737 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.794054501242919E-002 ------- .. >>>>> [ RES MEM : 4.276188 GB ] [ VIRT MEM : 17.108196 GB ] <<<<< .. .. >>>>> [ WALL TIME: 203.887528 s ] [ CPU TIME: 22770.204656 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.276188 GB ] [ VIRT MEM : 17.108196 GB ] <<<<< .. .. >>>>> [ WALL TIME: 203.957495 s ] [ CPU TIME: 22779.159219 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8197447253804632 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.88651032 # PT2 -0.12782506 0.00022388 # rPT2 -0.12435063 0.00021779 # # E+PT2 -552.01433538 0.00022388 # E+rPT2 -552.01086095 0.00021779 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 5.113948833040081E-003 E = -551.886510319205 Variance = 0.634990227353225 +/- 1.353808048490529E-003 PT norm = 0.167154255143054 +/- 1.338601429308697E-004 PT2 = -0.127825059217208 +/- 2.238752208308867E-004 rPT2 = -0.124350634710749 +/- 2.177900481862788E-004 E+PT2 = -552.014335378422 +/- 2.238752208308867E-004 E+rPT2 = -552.010860953915 +/- 2.177900481862788E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.38905566586 Vee = 404.086932574132 Vecp = 0.000000000000000E+000 T = 551.714962123445 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1587 -552.03700048 -0.2080 -552.04002057 -0.2640 -552.04115254 -0.3202 -552.04141863 -0.3718 -552.04121303 -0.4162 -552.04101763 -0.4522 -552.04096541 =========== =================== * Number of unique alpha determinants 44601 * Number of unique beta determinants 44599 .. >>>>> [ RES MEM : 4.246101 GB ] [ VIRT MEM : 16.927990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.988852 s ] [ CPU TIME: 23015.071893 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) 0.6932356432080269 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.8865103192 0.005114 0.447E-02 1 -551.9026764848 0.001669 0.144E-03 2 -551.9029154920 0.001668 0.946E-05 3 -551.9029365017 0.001722 0.665E-06 4 -551.9029379176 0.001732 0.385E-07 5 -551.9029379977 0.001732 0.212E-08 6 -551.9029380020 0.001732 0.121E-09 7 -551.9029380023 0.001732 0.661E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.041683 GB ] [ VIRT MEM : 16.862598 GB ] <<<<< .. .. >>>>> [ WALL TIME: 215.471476 s ] [ CPU TIME: 24188.327090 s ] <<<<< .. .. >>>>> [ RES MEM : 3.753563 GB ] [ VIRT MEM : 16.432899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 215.505809 s ] [ CPU TIME: 24192.755461 s ] <<<<< .. * Energy of state 1 -551.9029380022960 * S^2 of state 1 0.1732051328564168E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.738220 GB ] [ VIRT MEM : 16.421169 GB ] <<<<< .. .. >>>>> [ WALL TIME: 221.366304 s ] [ CPU TIME: 24364.026809 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.748589 GB ] [ VIRT MEM : 16.419952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 221.512039 s ] [ CPU TIME: 24382.680300 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * PT2 Energy denominator -551.9029380022960 .. >>>>> [ RES MEM : 3.792065 GB ] [ VIRT MEM : 16.457153 GB ] <<<<< .. .. >>>>> [ WALL TIME: 221.625579 s ] [ CPU TIME: 24397.213264 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.792065 GB ] [ VIRT MEM : 16.457153 GB ] <<<<< .. .. >>>>> [ WALL TIME: 221.670657 s ] [ CPU TIME: 24402.983627 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * Number of tasks 487828 * Number of fragmented tasks 29733 * Number of threads for PT2 128 * Memory (Gb) 6.296348138153553 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.016456 0.217E-02 0.589293 0.189E-01 0.023554 0.205E-03 7.1622 5 -552.016443 0.115E-02 0.589951 0.101E-01 0.023496 0.140E-03 10.1900 6 -552.016666 0.959E-03 0.590081 0.809E-02 0.023572 0.138E-03 11.3566 7 -552.016919 0.917E-03 0.592151 0.739E-02 0.023584 0.128E-03 13.1194 8 -552.017076 0.806E-03 0.594102 0.667E-02 0.023580 0.110E-03 14.6916 9 -552.016946 0.720E-03 0.591707 0.636E-02 0.023637 0.113E-03 16.3807 11 -552.017183 0.710E-03 0.591640 0.597E-02 0.023742 0.118E-03 18.1897 12 -552.017529 0.748E-03 0.593408 0.582E-02 0.023815 0.133E-03 19.6875 13 -552.016970 0.893E-03 0.589597 0.661E-02 0.023739 0.144E-03 21.1372 14 -552.017309 0.895E-03 0.591163 0.632E-02 0.023812 0.152E-03 22.6561 15 -552.017603 0.885E-03 0.592229 0.597E-02 0.023888 0.161E-03 24.2717 18 -552.017496 0.788E-03 0.591385 0.503E-02 0.023880 0.159E-03 26.4032 19 -552.017421 0.748E-03 0.590867 0.478E-02 0.023868 0.151E-03 27.6749 20 -552.017381 0.711E-03 0.590748 0.454E-02 0.023857 0.144E-03 29.3139 22 -552.017076 0.689E-03 0.589347 0.434E-02 0.023785 0.141E-03 31.0864 24 -552.016917 0.613E-03 0.587981 0.386E-02 0.023775 0.123E-03 32.7497 25 -552.016928 0.588E-03 0.588127 0.371E-02 0.023770 0.118E-03 34.1052 27 -552.016835 0.550E-03 0.587654 0.344E-02 0.023751 0.113E-03 36.0485 28 -552.016768 0.534E-03 0.586977 0.338E-02 0.023747 0.109E-03 37.2116 29 -552.016899 0.531E-03 0.587626 0.333E-02 0.023775 0.109E-03 39.0440 30 -552.016903 0.513E-03 0.587407 0.322E-02 0.023786 0.106E-03 41.1226 32 -552.016888 0.542E-03 0.587666 0.348E-02 0.023771 0.106E-03 42.3395 33 -552.017001 0.538E-03 0.588682 0.352E-02 0.023782 0.104E-03 43.8618 34 -552.016878 0.520E-03 0.588049 0.339E-02 0.023757 0.999E-04 44.9232 35 -552.017017 0.524E-03 0.588831 0.338E-02 0.023785 0.101E-03 47.1875 38 -552.017145 0.493E-03 0.590056 0.319E-02 0.023791 0.979E-04 48.4413 40 -552.017450 0.521E-03 0.591557 0.322E-02 0.023857 0.106E-03 49.8957 41 -552.017497 0.510E-03 0.591898 0.316E-02 0.023862 0.104E-03 51.3815 42 -552.017411 0.459E-03 0.591165 0.292E-02 0.023855 0.923E-04 52.6718 43 -552.017354 0.452E-03 0.590724 0.288E-02 0.023848 0.904E-04 53.8012 45 -552.017459 0.440E-03 0.591160 0.278E-02 0.023875 0.888E-04 56.4523 48 -552.017339 0.400E-03 0.590639 0.254E-02 0.023849 0.808E-04 57.6167 50 -552.017246 0.395E-03 0.590057 0.250E-02 0.023834 0.792E-04 59.4291 52 -552.017217 0.410E-03 0.589831 0.259E-02 0.023830 0.808E-04 60.6669 54 -552.017179 0.396E-03 0.589707 0.249E-02 0.023822 0.781E-04 62.1433 58 -552.017124 0.359E-03 0.589464 0.231E-02 0.023807 0.701E-04 64.3028 61 -552.017152 0.343E-03 0.589372 0.223E-02 0.023818 0.673E-04 65.4870 63 -552.017103 0.336E-03 0.589095 0.218E-02 0.023810 0.655E-04 68.4594 69 -552.017111 0.328E-03 0.588572 0.215E-02 0.023837 0.608E-04 69.9078 71 -552.017049 0.322E-03 0.587998 0.213E-02 0.023833 0.593E-04 71.3682 74 -552.017126 0.316E-03 0.588515 0.210E-02 0.023841 0.578E-04 72.7662 77 -552.017191 0.308E-03 0.588959 0.204E-02 0.023849 0.565E-04 75.7935 81 -552.017227 0.297E-03 0.589204 0.196E-02 0.023854 0.546E-04 77.1691 84 -552.017269 0.289E-03 0.589366 0.190E-02 0.023864 0.531E-04 79.5018 86 -552.017287 0.284E-03 0.589722 0.188E-02 0.023858 0.525E-04 80.8102 90 -552.017077 0.273E-03 0.588379 0.184E-02 0.023824 0.494E-04 81.9845 91 -552.017007 0.279E-03 0.587876 0.189E-02 0.023814 0.498E-04 83.1224 92 -552.017011 0.276E-03 0.587809 0.187E-02 0.023820 0.495E-04 84.9338 97 -552.017015 0.270E-03 0.587515 0.183E-02 0.023832 0.484E-04 87.0709 101 -552.017040 0.264E-03 0.587680 0.179E-02 0.023838 0.470E-04 88.7778 104 -552.017203 0.248E-03 0.588632 0.170E-02 0.023865 0.432E-04 89.7949 105 -552.017168 0.248E-03 0.588416 0.170E-02 0.023859 0.432E-04 92.0619 111 -552.017216 0.236E-03 0.588744 0.162E-02 0.023869 0.412E-04 94.0638 115 -552.017261 0.231E-03 0.588956 0.158E-02 0.023879 0.409E-04 95.2089 120 -552.017183 0.232E-03 0.588197 0.159E-02 0.023880 0.405E-04 97.3653 123 -552.017228 0.228E-03 0.588503 0.157E-02 0.023888 0.397E-04 98.9173 124 -552.017226 0.226E-03 0.588447 0.155E-02 0.023889 0.394E-04 100.7318 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.388929022157616E-002 ------- .. >>>>> [ RES MEM : 6.349560 GB ] [ VIRT MEM : 19.936569 GB ] <<<<< .. .. >>>>> [ WALL TIME: 324.711582 s ] [ CPU TIME: 37376.052129 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.349560 GB ] [ VIRT MEM : 19.936569 GB ] <<<<< .. .. >>>>> [ WALL TIME: 324.782475 s ] [ CPU TIME: 37385.127214 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8390596324507493 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.90293800 # PT2 -0.11428785 0.00022599 # rPT2 -0.11162129 0.00022072 # # E+PT2 -552.01722585 0.00022599 # E+rPT2 -552.01455930 0.00022072 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 1.732051328564168E-003 E = -551.902938002296 Variance = 0.588446834181797 +/- 1.553703219727525E-003 PT norm = 0.154561606557308 +/- 1.275843111081693E-004 PT2 = -0.114287847889368 +/- 2.259915424324026E-004 rPT2 = -0.111621294392712 +/- 2.207187286659641E-004 E+PT2 = -552.017225850185 +/- 2.259915424324026E-004 E+rPT2 = -552.014559296689 +/- 2.207187286659641E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.41646135077 Vee = 404.077554893565 Vecp = 0.000000000000000E+000 T = 551.735317805834 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1244 -552.04698940 -0.1587 -552.03960309 -0.2080 -552.04062334 -0.2640 -552.04129365 -0.3202 -552.04146708 -0.3718 -552.04129797 -0.4162 -552.04113316 =========== =================== * Number of unique alpha determinants 72597 * Number of unique beta determinants 72591 .. >>>>> [ RES MEM : 3.690990 GB ] [ VIRT MEM : 16.278957 GB ] <<<<< .. .. >>>>> [ WALL TIME: 327.831292 s ] [ CPU TIME: 37753.104927 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) 1.299169175326824 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.9029380023 0.001732 0.205E-02 1 -551.9101870997 0.002216 0.179E-03 2 -551.9104487289 0.002321 0.179E-04 3 -551.9104933984 0.002398 0.189E-05 4 -551.9104973722 0.002413 0.137E-06 5 -551.9104976830 0.002415 0.106E-07 6 -551.9104977076 0.002416 0.976E-09 7 -551.9104977097 0.002416 0.738E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.253510 GB ] [ VIRT MEM : 17.113781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 342.699287 s ] [ CPU TIME: 39570.981417 s ] <<<<< .. .. >>>>> [ RES MEM : 3.677479 GB ] [ VIRT MEM : 16.254395 GB ] <<<<< .. .. >>>>> [ WALL TIME: 342.744409 s ] [ CPU TIME: 39576.758270 s ] <<<<< .. * Energy of state 1 -551.9104977096856 * S^2 of state 1 0.2416229109529171E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.669857 GB ] [ VIRT MEM : 16.246723 GB ] <<<<< .. .. >>>>> [ WALL TIME: 346.029246 s ] [ CPU TIME: 39675.332425 s ] <<<<< .. * Number of generators 655358 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.651390 GB ] [ VIRT MEM : 16.215332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 346.263856 s ] [ CPU TIME: 39705.365830 s ] <<<<< .. * Number of selectors 655358 * pt2_n_tasks_max 66 * PT2 Energy denominator -551.9104977096856 .. >>>>> [ RES MEM : 3.765774 GB ] [ VIRT MEM : 16.322769 GB ] <<<<< .. .. >>>>> [ WALL TIME: 346.461918 s ] [ CPU TIME: 39730.717615 s ] <<<<< .. * Number of generators 655358 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.765774 GB ] [ VIRT MEM : 16.322769 GB ] <<<<< .. .. >>>>> [ WALL TIME: 346.508718 s ] [ CPU TIME: 39736.707231 s ] <<<<< .. * Number of selectors 655358 * pt2_n_tasks_max 66 * Number of tasks 959167 * Number of fragmented tasks 31271 * Number of threads for PT2 128 * Memory (Gb) 12.58426653094590 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.019144 0.151E-02 0.571516 0.714E-02 0.022084 0.341E-03 16.4570 4 -552.019766 0.122E-02 0.572756 0.498E-02 0.022298 0.327E-03 20.8974 5 -552.019124 0.121E-02 0.568811 0.580E-02 0.022177 0.295E-03 25.0159 6 -552.019247 0.980E-03 0.568077 0.473E-02 0.022243 0.247E-03 30.4369 7 -552.018984 0.865E-03 0.566565 0.426E-02 0.022193 0.214E-03 34.0307 8 -552.018665 0.857E-03 0.564834 0.430E-02 0.022134 0.204E-03 38.4284 9 -552.018833 0.772E-03 0.567098 0.444E-02 0.022127 0.179E-03 43.6325 10 -552.018697 0.702E-03 0.567372 0.397E-02 0.022067 0.171E-03 46.0356 11 -552.018283 0.771E-03 0.564116 0.483E-02 0.022025 0.163E-03 48.6514 12 -552.018186 0.709E-03 0.563587 0.443E-02 0.022004 0.150E-03 51.3695 13 -552.018397 0.686E-03 0.564834 0.426E-02 0.022039 0.143E-03 55.4544 14 -552.018605 0.668E-03 0.565515 0.400E-02 0.022099 0.145E-03 58.7281 15 -552.018431 0.646E-03 0.564740 0.380E-02 0.022058 0.141E-03 63.5828 17 -552.018675 0.605E-03 0.566269 0.351E-02 0.022108 0.135E-03 65.4561 18 -552.018784 0.580E-03 0.566702 0.334E-02 0.022128 0.129E-03 69.8670 19 -552.018576 0.587E-03 0.566045 0.323E-02 0.022068 0.136E-03 73.9110 20 -552.018352 0.601E-03 0.564930 0.326E-02 0.022023 0.137E-03 77.4546 22 -552.018264 0.572E-03 0.564242 0.323E-02 0.022014 0.125E-03 81.8611 23 -552.018311 0.540E-03 0.564677 0.303E-02 0.022013 0.120E-03 83.9728 24 -552.018338 0.518E-03 0.564542 0.291E-02 0.022024 0.116E-03 86.8380 25 -552.018419 0.503E-03 0.565062 0.284E-02 0.022035 0.111E-03 91.5517 27 -552.018221 0.499E-03 0.564146 0.274E-02 0.021991 0.111E-03 93.8648 28 -552.018371 0.504E-03 0.564718 0.270E-02 0.022028 0.113E-03 97.5318 29 -552.018489 0.500E-03 0.565506 0.273E-02 0.022046 0.111E-03 101.3197 30 -552.018559 0.488E-03 0.565839 0.265E-02 0.022062 0.108E-03 105.0973 31 -552.018559 0.472E-03 0.566107 0.258E-02 0.022051 0.105E-03 107.3029 32 -552.018683 0.474E-03 0.566721 0.257E-02 0.022076 0.105E-03 111.3146 33 -552.018832 0.471E-03 0.567856 0.268E-02 0.022090 0.101E-03 113.1902 34 -552.018842 0.457E-03 0.567888 0.260E-02 0.022092 0.982E-04 117.0850 35 -552.018852 0.444E-03 0.567991 0.252E-02 0.022094 0.954E-04 120.2269 36 -552.018882 0.433E-03 0.568392 0.248E-02 0.022092 0.927E-04 122.9085 37 -552.018913 0.422E-03 0.568595 0.242E-02 0.022099 0.904E-04 125.8571 38 -552.018968 0.414E-03 0.568565 0.236E-02 0.022121 0.907E-04 127.5967 39 -552.019008 0.405E-03 0.568415 0.230E-02 0.022143 0.910E-04 128.8176 40 -552.018915 0.406E-03 0.567890 0.231E-02 0.022127 0.900E-04 131.0108 41 -552.018854 0.396E-03 0.567398 0.233E-02 0.022123 0.841E-04 134.3238 42 -552.018837 0.387E-03 0.567522 0.228E-02 0.022112 0.829E-04 138.5239 43 -552.019049 0.434E-03 0.569324 0.287E-02 0.022135 0.844E-04 142.3696 45 -552.018868 0.433E-03 0.568354 0.282E-02 0.022100 0.846E-04 145.1598 47 -552.018812 0.398E-03 0.568293 0.262E-02 0.022080 0.767E-04 150.1552 48 -552.018880 0.395E-03 0.568733 0.260E-02 0.022091 0.759E-04 151.3125 50 -552.019013 0.390E-03 0.569430 0.254E-02 0.022118 0.753E-04 156.1833 51 -552.018940 0.390E-03 0.568916 0.255E-02 0.022109 0.744E-04 157.8354 52 -552.018909 0.383E-03 0.568826 0.250E-02 0.022100 0.735E-04 160.1488 53 -552.018959 0.379E-03 0.569108 0.247E-02 0.022110 0.728E-04 161.8005 54 -552.018962 0.372E-03 0.569035 0.242E-02 0.022113 0.715E-04 163.8500 55 -552.018886 0.363E-03 0.568626 0.240E-02 0.022096 0.673E-04 166.4071 57 -552.018990 0.358E-03 0.569013 0.235E-02 0.022122 0.673E-04 168.2010 58 -552.019015 0.353E-03 0.569276 0.232E-02 0.022124 0.662E-04 171.8481 60 -552.019019 0.350E-03 0.569310 0.228E-02 0.022122 0.659E-04 173.2268 62 -552.018930 0.358E-03 0.568997 0.234E-02 0.022099 0.667E-04 175.6819 63 -552.019012 0.361E-03 0.569617 0.238E-02 0.022109 0.664E-04 179.7795 67 -552.018956 0.384E-03 0.569715 0.257E-02 0.022089 0.690E-04 181.7944 68 -552.018918 0.380E-03 0.569486 0.255E-02 0.022081 0.684E-04 184.3714 69 -552.018971 0.378E-03 0.569714 0.252E-02 0.022092 0.682E-04 186.6809 70 -552.019040 0.379E-03 0.570000 0.250E-02 0.022109 0.693E-04 187.8428 71 -552.019049 0.374E-03 0.570030 0.246E-02 0.022109 0.683E-04 190.7623 73 -552.019046 0.368E-03 0.569960 0.245E-02 0.022112 0.666E-04 191.7695 74 -552.019105 0.368E-03 0.570401 0.246E-02 0.022118 0.660E-04 195.3377 76 -552.019151 0.360E-03 0.570699 0.241E-02 0.022126 0.646E-04 197.8433 77 -552.019161 0.359E-03 0.570591 0.239E-02 0.022133 0.654E-04 201.7889 79 -552.019106 0.353E-03 0.570203 0.234E-02 0.022126 0.650E-04 203.4586 80 -552.019082 0.349E-03 0.570048 0.232E-02 0.022122 0.643E-04 206.8416 82 -552.019009 0.345E-03 0.569577 0.229E-02 0.022111 0.632E-04 209.5403 84 -552.019082 0.335E-03 0.570015 0.223E-02 0.022125 0.604E-04 212.5083 85 -552.019090 0.331E-03 0.570140 0.221E-02 0.022123 0.597E-04 213.6549 86 -552.019067 0.328E-03 0.569908 0.220E-02 0.022122 0.590E-04 215.5318 87 -552.019049 0.325E-03 0.569809 0.217E-02 0.022119 0.584E-04 218.2947 89 -552.019106 0.323E-03 0.570148 0.215E-02 0.022130 0.586E-04 220.1137 91 -552.019026 0.323E-03 0.569553 0.216E-02 0.022120 0.579E-04 224.2491 92 -552.018997 0.321E-03 0.569351 0.214E-02 0.022117 0.574E-04 226.6014 93 -552.018975 0.318E-03 0.569208 0.213E-02 0.022113 0.569E-04 227.6382 94 -552.019001 0.316E-03 0.569248 0.210E-02 0.022122 0.569E-04 229.2749 96 -552.019020 0.310E-03 0.569379 0.206E-02 0.022124 0.559E-04 230.2870 97 -552.019077 0.302E-03 0.569571 0.204E-02 0.022139 0.538E-04 232.7751 98 -552.019127 0.303E-03 0.569951 0.206E-02 0.022144 0.536E-04 233.8328 101 -552.019088 0.303E-03 0.569911 0.204E-02 0.022131 0.535E-04 236.2080 103 -552.019082 0.298E-03 0.569864 0.201E-02 0.022129 0.529E-04 238.9356 104 -552.019054 0.297E-03 0.569825 0.199E-02 0.022121 0.531E-04 241.3054 105 -552.019037 0.294E-03 0.569744 0.197E-02 0.022118 0.526E-04 243.6356 107 -552.018985 0.292E-03 0.569499 0.195E-02 0.022106 0.524E-04 245.1299 110 -552.018891 0.284E-03 0.568869 0.188E-02 0.022091 0.504E-04 247.2936 111 -552.018892 0.281E-03 0.568827 0.187E-02 0.022093 0.500E-04 250.0544 112 -552.018909 0.279E-03 0.568952 0.186E-02 0.022095 0.496E-04 251.1441 113 -552.018892 0.277E-03 0.568943 0.184E-02 0.022088 0.496E-04 252.4822 115 -552.018951 0.276E-03 0.569393 0.183E-02 0.022096 0.490E-04 255.6811 118 -552.018958 0.272E-03 0.569348 0.181E-02 0.022099 0.481E-04 257.1611 120 -552.018969 0.268E-03 0.569442 0.178E-02 0.022100 0.473E-04 260.6169 122 -552.018990 0.265E-03 0.569511 0.176E-02 0.022106 0.469E-04 262.4261 123 -552.019050 0.270E-03 0.569848 0.178E-02 0.022118 0.479E-04 264.3825 124 -552.019057 0.265E-03 0.569770 0.176E-02 0.022124 0.472E-04 267.2214 125 -552.019076 0.264E-03 0.569886 0.175E-02 0.022127 0.469E-04 269.1898 126 -552.019077 0.261E-03 0.569958 0.174E-02 0.022125 0.466E-04 272.0732 127 -552.019046 0.261E-03 0.569792 0.173E-02 0.022119 0.466E-04 273.1932 128 -552.019065 0.260E-03 0.569875 0.172E-02 0.022122 0.463E-04 275.2875 131 -552.019066 0.254E-03 0.569967 0.168E-02 0.022119 0.456E-04 279.3910 135 -552.019066 0.239E-03 0.569949 0.158E-02 0.022120 0.433E-04 280.9565 136 -552.019065 0.237E-03 0.569930 0.157E-02 0.022119 0.430E-04 282.3145 137 -552.019100 0.238E-03 0.570153 0.157E-02 0.022125 0.430E-04 287.0006 138 -552.019122 0.237E-03 0.570287 0.156E-02 0.022129 0.429E-04 288.1603 140 -552.019161 0.237E-03 0.570432 0.155E-02 0.022139 0.433E-04 289.2281 142 -552.019173 0.234E-03 0.570554 0.154E-02 0.022140 0.428E-04 290.5489 143 -552.019168 0.233E-03 0.570518 0.153E-02 0.022139 0.425E-04 293.4411 145 -552.019184 0.229E-03 0.570887 0.149E-02 0.022132 0.416E-04 295.5807 147 -552.019179 0.229E-03 0.570912 0.148E-02 0.022129 0.419E-04 298.1306 149 -552.019170 0.226E-03 0.570850 0.146E-02 0.022127 0.414E-04 300.2901 150 -552.019173 0.225E-03 0.570855 0.145E-02 0.022128 0.411E-04 301.5907 151 -552.019175 0.223E-03 0.570844 0.144E-02 0.022129 0.408E-04 302.8226 152 -552.019185 0.222E-03 0.570920 0.144E-02 0.022130 0.406E-04 306.5090 154 -552.019167 0.219E-03 0.570946 0.142E-02 0.022122 0.404E-04 309.8227 155 -552.019154 0.219E-03 0.570832 0.142E-02 0.022121 0.402E-04 311.6501 156 -552.019182 0.219E-03 0.570983 0.142E-02 0.022127 0.403E-04 313.8636 159 -552.019167 0.218E-03 0.570934 0.141E-02 0.022123 0.402E-04 315.8622 160 -552.019173 0.217E-03 0.571008 0.140E-02 0.022122 0.399E-04 317.3432 161 -552.019173 0.215E-03 0.570983 0.140E-02 0.022124 0.397E-04 318.9430 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.212281794294647E-002 ------- .. >>>>> [ RES MEM : 3.335449 GB ] [ VIRT MEM : 16.116154 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.735363 s ] [ CPU TIME: 80751.776905 s ] <<<<< .. * Number of generators 655358 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.343037 GB ] [ VIRT MEM : 16.082970 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.811290 s ] [ CPU TIME: 80761.493745 s ] <<<<< .. * Number of selectors 655358 * pt2_n_tasks_max 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8471938318031744 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.91049771 # PT2 -0.10867797 0.00021391 # rPT2 -0.10632574 0.00020928 # # E+PT2 -552.01917568 0.00021391 # E+rPT2 -552.01682345 0.00020928 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 2.416229109529171E-003 E = -551.910497709686 Variance = 0.571037989123026 +/- 1.387518555107506E-003 PT norm = 0.148737412721032 +/- 1.326779914586120E-004 PT2 = -0.108677966502084 +/- 2.139108398656598E-004 rPT2 = -0.106325741480659 +/- 2.092809553906271E-004 E+PT2 = -552.019175676188 +/- 2.139108398656598E-004 E+rPT2 = -552.016823451166 +/- 2.092809553906271E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.42945840781 Vee = 404.067704275386 Vecp = 0.000000000000000E+000 T = 551.750605773664 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1116 -552.06228384 -0.1244 -552.05098040 -0.1587 -552.04194659 -0.2080 -552.04174176 -0.2640 -552.04197419 -0.3202 -552.04197809 -0.3718 -552.04175680 =========== =================== * Number of unique alpha determinants 113150 * Number of unique beta determinants 113136 .. >>>>> [ RES MEM : 3.358608 GB ] [ VIRT MEM : 16.008648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 676.849593 s ] [ CPU TIME: 81379.900570 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) 2.429997947067022 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.9104977097 0.002416 0.168E-02 1 -551.9167435588 0.002964 0.185E-03 2 -551.9169263797 0.003062 0.169E-04 3 -551.9169688443 0.003184 0.210E-05 4 -551.9169737393 0.003206 0.249E-06 5 -551.9169742749 0.003211 0.291E-07 6 -551.9169743471 0.003215 0.411E-08 7 -551.9169743569 0.003218 0.511E-09 8 -551.9169743581 0.003219 0.488E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.682117 GB ] [ VIRT MEM : 17.824959 GB ] <<<<< .. .. >>>>> [ WALL TIME: 707.671507 s ] [ CPU TIME: 84997.887383 s ] <<<<< .. .. >>>>> [ RES MEM : 3.471146 GB ] [ VIRT MEM : 16.106197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 707.785922 s ] [ CPU TIME: 85012.518245 s ] <<<<< .. * Energy of state 1 -551.9169743580570 * S^2 of state 1 0.3218727281088752E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.258133 GB ] [ VIRT MEM : 15.885857 GB ] <<<<< .. .. >>>>> [ WALL TIME: 717.697003 s ] [ CPU TIME: 85149.578700 s ] <<<<< .. * Number of generators 1310717 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.231731 GB ] [ VIRT MEM : 15.839859 GB ] <<<<< .. .. >>>>> [ WALL TIME: 718.090662 s ] [ CPU TIME: 85199.967741 s ] <<<<< .. * Number of selectors 1310717 * pt2_n_tasks_max 132 * PT2 Energy denominator -551.9169743580570 .. >>>>> [ RES MEM : 3.415390 GB ] [ VIRT MEM : 16.001213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 718.577171 s ] [ CPU TIME: 85262.238871 s ] <<<<< .. * Number of generators 1310717 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.415894 GB ] [ VIRT MEM : 16.001213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 718.627692 s ] [ CPU TIME: 85268.706856 s ] <<<<< .. * Number of selectors 1310717 * pt2_n_tasks_max 132 * Number of tasks 1802201 * Number of fragmented tasks 32281 * Number of threads for PT2 128 * Memory (Gb) 25.16010342013091 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.022846 0.890E-03 0.567839 0.996E-02 0.021054 0.999E-04 76.9904 4 -552.023219 0.723E-03 0.572606 0.848E-02 0.021045 0.678E-04 97.2912 5 -552.023019 0.619E-03 0.573054 0.648E-02 0.020926 0.140E-03 117.8367 6 -552.022628 0.646E-03 0.569093 0.668E-02 0.020919 0.113E-03 138.9515 7 -552.021764 0.105E-02 0.564639 0.728E-02 0.020762 0.189E-03 159.4149 8 -552.021392 0.993E-03 0.562239 0.681E-02 0.020716 0.170E-03 180.5136 9 -552.021007 0.958E-03 0.559264 0.672E-02 0.020666 0.158E-03 201.8120 10 -552.020374 0.107E-02 0.555268 0.729E-02 0.020563 0.174E-03 209.1340 11 -552.020317 0.969E-03 0.554981 0.658E-02 0.020554 0.157E-03 216.8808 12 -552.020391 0.886E-03 0.555126 0.599E-02 0.020571 0.144E-03 233.9129 13 -552.020607 0.843E-03 0.556178 0.561E-02 0.020612 0.139E-03 250.7981 14 -552.020313 0.843E-03 0.553558 0.582E-02 0.020596 0.131E-03 266.8799 15 -552.020961 0.102E-02 0.557208 0.656E-02 0.020709 0.167E-03 284.4709 16 -552.020678 0.999E-03 0.555321 0.642E-02 0.020665 0.162E-03 286.2941 17 -552.020485 0.958E-03 0.553755 0.623E-02 0.020647 0.153E-03 298.4277 18 -552.020366 0.910E-03 0.553053 0.591E-02 0.020622 0.147E-03 312.3234 19 -552.020267 0.866E-03 0.552726 0.560E-02 0.020597 0.141E-03 331.5030 20 -552.020412 0.834E-03 0.553621 0.539E-02 0.020615 0.135E-03 348.2515 21 -552.020631 0.817E-03 0.554563 0.513E-02 0.020667 0.139E-03 356.6435 22 -552.020679 0.780E-03 0.554528 0.489E-02 0.020689 0.134E-03 367.3758 23 -552.020567 0.753E-03 0.554095 0.469E-02 0.020663 0.131E-03 379.0320 24 -552.020566 0.721E-03 0.554164 0.449E-02 0.020661 0.125E-03 392.8079 25 -552.020354 0.724E-03 0.552682 0.456E-02 0.020628 0.125E-03 404.7958 26 -552.020338 0.695E-03 0.552569 0.438E-02 0.020624 0.120E-03 408.6582 27 -552.020686 0.755E-03 0.554460 0.463E-02 0.020696 0.136E-03 426.3293 28 -552.020850 0.746E-03 0.554875 0.448E-02 0.020742 0.139E-03 443.2735 29 -552.020842 0.730E-03 0.554358 0.442E-02 0.020755 0.137E-03 460.4137 30 -552.020859 0.706E-03 0.554417 0.427E-02 0.020761 0.132E-03 477.0081 31 -552.021055 0.710E-03 0.555658 0.431E-02 0.020791 0.131E-03 487.4176 32 -552.021048 0.688E-03 0.555480 0.418E-02 0.020794 0.127E-03 503.6218 33 -552.021029 0.667E-03 0.555556 0.405E-02 0.020782 0.124E-03 514.2242 34 -552.020876 0.665E-03 0.554980 0.397E-02 0.020746 0.125E-03 532.1796 35 -552.020736 0.658E-03 0.553923 0.399E-02 0.020731 0.121E-03 539.8818 36 -552.020742 0.639E-03 0.554102 0.388E-02 0.020727 0.118E-03 552.4007 37 -552.020767 0.622E-03 0.554226 0.378E-02 0.020729 0.115E-03 562.0869 38 -552.020923 0.625E-03 0.555322 0.384E-02 0.020754 0.114E-03 567.5015 39 -552.020920 0.609E-03 0.555341 0.374E-02 0.020750 0.111E-03 575.0228 40 -552.020960 0.595E-03 0.555462 0.364E-02 0.020759 0.109E-03 582.1170 41 -552.020972 0.580E-03 0.555640 0.356E-02 0.020755 0.106E-03 598.4473 42 -552.021074 0.575E-03 0.556312 0.354E-02 0.020769 0.105E-03 612.8002 43 -552.021053 0.562E-03 0.556459 0.346E-02 0.020758 0.103E-03 629.3383 44 -552.021034 0.551E-03 0.556155 0.337E-02 0.020760 0.102E-03 632.4052 45 -552.021038 0.539E-03 0.556209 0.330E-02 0.020759 0.994E-04 639.5894 46 -552.021118 0.533E-03 0.556862 0.329E-02 0.020767 0.975E-04 643.9729 47 -552.021133 0.522E-03 0.557052 0.322E-02 0.020764 0.954E-04 658.9979 48 -552.021051 0.517E-03 0.556463 0.321E-02 0.020753 0.940E-04 668.3486 49 -552.020988 0.520E-03 0.556271 0.322E-02 0.020730 0.948E-04 673.1919 50 -552.021127 0.528E-03 0.556884 0.321E-02 0.020762 0.983E-04 686.7472 51 -552.021072 0.521E-03 0.556485 0.317E-02 0.020755 0.966E-04 694.3437 52 -552.021093 0.511E-03 0.556676 0.312E-02 0.020757 0.948E-04 700.4639 53 -552.021104 0.501E-03 0.556498 0.306E-02 0.020767 0.935E-04 709.1664 54 -552.021083 0.492E-03 0.556415 0.301E-02 0.020763 0.918E-04 716.2402 55 -552.020990 0.492E-03 0.555772 0.302E-02 0.020749 0.912E-04 723.1229 56 -552.020995 0.489E-03 0.555741 0.300E-02 0.020753 0.909E-04 729.1733 58 -552.021024 0.472E-03 0.556038 0.291E-02 0.020755 0.877E-04 743.1707 60 -552.021042 0.458E-03 0.556161 0.281E-02 0.020756 0.853E-04 750.3576 61 -552.021180 0.471E-03 0.556984 0.289E-02 0.020778 0.869E-04 756.9796 62 -552.021294 0.477E-03 0.557663 0.292E-02 0.020798 0.877E-04 763.7430 63 -552.021248 0.472E-03 0.557297 0.290E-02 0.020793 0.865E-04 775.1227 64 -552.021232 0.468E-03 0.557493 0.286E-02 0.020780 0.858E-04 778.2065 65 -552.021264 0.462E-03 0.557772 0.283E-02 0.020781 0.845E-04 780.2375 67 -552.021268 0.449E-03 0.557766 0.275E-02 0.020783 0.825E-04 788.3145 68 -552.021244 0.443E-03 0.557824 0.271E-02 0.020771 0.821E-04 793.7123 69 -552.021238 0.437E-03 0.557766 0.267E-02 0.020769 0.809E-04 804.7670 70 -552.021346 0.444E-03 0.558216 0.267E-02 0.020794 0.835E-04 807.1732 71 -552.021306 0.439E-03 0.558073 0.264E-02 0.020783 0.831E-04 820.6979 72 -552.021310 0.433E-03 0.558144 0.260E-02 0.020783 0.820E-04 822.3571 73 -552.021334 0.428E-03 0.558270 0.257E-02 0.020789 0.810E-04 831.1001 74 -552.021290 0.424E-03 0.557968 0.255E-02 0.020783 0.802E-04 842.3190 75 -552.021340 0.421E-03 0.558181 0.253E-02 0.020795 0.800E-04 846.3857 76 -552.021357 0.408E-03 0.558239 0.243E-02 0.020798 0.791E-04 853.5048 77 -552.021352 0.402E-03 0.558349 0.240E-02 0.020792 0.784E-04 864.0818 78 -552.021376 0.398E-03 0.558629 0.239E-02 0.020792 0.774E-04 874.1457 79 -552.021375 0.393E-03 0.558521 0.236E-02 0.020796 0.765E-04 876.7300 80 -552.021402 0.389E-03 0.558722 0.234E-02 0.020800 0.756E-04 888.4476 81 -552.021392 0.384E-03 0.558785 0.231E-02 0.020794 0.748E-04 894.8907 82 -552.021425 0.381E-03 0.559211 0.232E-02 0.020792 0.740E-04 902.1693 83 -552.021463 0.378E-03 0.559402 0.230E-02 0.020799 0.735E-04 905.7354 84 -552.021411 0.377E-03 0.559119 0.229E-02 0.020790 0.732E-04 913.9839 85 -552.021369 0.375E-03 0.558822 0.229E-02 0.020784 0.726E-04 920.9592 86 -552.021311 0.375E-03 0.558451 0.229E-02 0.020774 0.724E-04 928.2323 87 -552.021387 0.379E-03 0.558810 0.229E-02 0.020791 0.736E-04 939.0594 88 -552.021361 0.375E-03 0.558682 0.227E-02 0.020785 0.730E-04 942.7765 89 -552.021508 0.384E-03 0.559325 0.226E-02 0.020821 0.770E-04 947.9598 90 -552.021522 0.380E-03 0.559444 0.224E-02 0.020821 0.761E-04 952.1517 91 -552.021475 0.379E-03 0.559165 0.223E-02 0.020812 0.758E-04 963.4751 92 -552.021459 0.375E-03 0.559155 0.220E-02 0.020806 0.753E-04 968.5290 93 -552.021451 0.371E-03 0.559075 0.218E-02 0.020804 0.745E-04 973.5240 94 -552.021468 0.368E-03 0.559335 0.217E-02 0.020801 0.737E-04 975.0580 95 -552.021450 0.364E-03 0.559298 0.215E-02 0.020796 0.731E-04 980.6665 96 -552.021497 0.364E-03 0.559572 0.215E-02 0.020804 0.728E-04 986.7940 97 -552.021443 0.364E-03 0.559210 0.215E-02 0.020796 0.726E-04 997.4518 98 -552.021408 0.362E-03 0.558951 0.215E-02 0.020791 0.720E-04 1001.1943 100 -552.021392 0.360E-03 0.558837 0.212E-02 0.020790 0.719E-04 1004.4823 101 -552.021418 0.357E-03 0.559082 0.212E-02 0.020790 0.712E-04 1009.5787 103 -552.021389 0.341E-03 0.558906 0.202E-02 0.020788 0.679E-04 1022.6438 104 -552.021350 0.340E-03 0.558657 0.201E-02 0.020782 0.676E-04 1033.1713 105 -552.021339 0.337E-03 0.558578 0.199E-02 0.020780 0.669E-04 1046.4171 107 -552.021315 0.331E-03 0.558507 0.196E-02 0.020774 0.659E-04 1050.7909 109 -552.021303 0.325E-03 0.558399 0.193E-02 0.020773 0.647E-04 1054.0156 110 -552.021295 0.322E-03 0.558444 0.191E-02 0.020770 0.642E-04 1058.3190 111 -552.021330 0.321E-03 0.558609 0.190E-02 0.020778 0.642E-04 1066.9652 112 -552.021335 0.319E-03 0.558611 0.188E-02 0.020779 0.636E-04 1071.8291 113 -552.021319 0.316E-03 0.558547 0.187E-02 0.020775 0.632E-04 1080.0502 114 -552.021318 0.313E-03 0.558488 0.185E-02 0.020778 0.626E-04 1088.9609 115 -552.021300 0.312E-03 0.558266 0.183E-02 0.020778 0.627E-04 1097.3188 116 -552.021249 0.313E-03 0.557920 0.185E-02 0.020770 0.627E-04 1099.4850 117 -552.021224 0.311E-03 0.557795 0.184E-02 0.020765 0.623E-04 1101.1608 118 -552.021180 0.312E-03 0.557486 0.185E-02 0.020759 0.622E-04 1103.0219 119 -552.021160 0.310E-03 0.557375 0.184E-02 0.020755 0.618E-04 1107.2165 120 -552.021119 0.310E-03 0.557111 0.184E-02 0.020749 0.616E-04 1116.4837 121 -552.021098 0.308E-03 0.556922 0.183E-02 0.020748 0.611E-04 1120.6182 122 -552.021051 0.309E-03 0.556654 0.184E-02 0.020739 0.612E-04 1124.7235 123 -552.021063 0.307E-03 0.556718 0.182E-02 0.020741 0.607E-04 1137.0540 124 -552.021095 0.306E-03 0.556969 0.183E-02 0.020745 0.604E-04 1147.8222 125 -552.021121 0.305E-03 0.557159 0.182E-02 0.020748 0.600E-04 1156.7627 126 -552.021099 0.299E-03 0.557015 0.180E-02 0.020745 0.584E-04 1165.6945 127 -552.021070 0.298E-03 0.556889 0.179E-02 0.020738 0.583E-04 1169.3063 128 -552.021038 0.298E-03 0.556715 0.178E-02 0.020732 0.582E-04 1178.3042 129 -552.021013 0.296E-03 0.556522 0.178E-02 0.020728 0.579E-04 1182.3188 131 -552.021009 0.292E-03 0.556526 0.175E-02 0.020727 0.570E-04 1189.4302 132 -552.021019 0.290E-03 0.556605 0.174E-02 0.020727 0.566E-04 1193.9111 134 -552.021053 0.287E-03 0.556765 0.172E-02 0.020734 0.561E-04 1200.0560 135 -552.021081 0.286E-03 0.556943 0.171E-02 0.020739 0.558E-04 1203.1725 136 -552.021065 0.284E-03 0.556827 0.170E-02 0.020737 0.555E-04 1208.9911 137 -552.021064 0.282E-03 0.556835 0.169E-02 0.020736 0.551E-04 1218.2277 138 -552.021064 0.280E-03 0.556798 0.168E-02 0.020736 0.547E-04 1226.8887 139 -552.021069 0.271E-03 0.556862 0.163E-02 0.020736 0.526E-04 1230.4244 141 -552.021080 0.271E-03 0.556894 0.163E-02 0.020739 0.528E-04 1234.9290 142 -552.021108 0.271E-03 0.556999 0.162E-02 0.020746 0.529E-04 1241.6332 143 -552.021112 0.269E-03 0.557126 0.161E-02 0.020743 0.526E-04 1249.6007 144 -552.021091 0.268E-03 0.557080 0.160E-02 0.020737 0.526E-04 1252.9684 145 -552.021085 0.266E-03 0.557021 0.159E-02 0.020737 0.522E-04 1257.0573 146 -552.021059 0.265E-03 0.556789 0.160E-02 0.020734 0.519E-04 1264.3397 147 -552.021050 0.264E-03 0.556770 0.159E-02 0.020732 0.516E-04 1268.7528 148 -552.021054 0.262E-03 0.556754 0.158E-02 0.020734 0.513E-04 1273.2581 149 -552.021051 0.260E-03 0.556755 0.156E-02 0.020734 0.510E-04 1278.9525 150 -552.021072 0.259E-03 0.556862 0.156E-02 0.020739 0.509E-04 1281.2991 151 -552.021082 0.258E-03 0.556908 0.155E-02 0.020742 0.506E-04 1286.7961 152 -552.021019 0.262E-03 0.556668 0.156E-02 0.020726 0.511E-04 1296.5313 153 -552.021043 0.261E-03 0.556762 0.155E-02 0.020731 0.511E-04 1303.8790 154 -552.021009 0.262E-03 0.556550 0.156E-02 0.020726 0.511E-04 1311.4340 155 -552.020999 0.260E-03 0.556478 0.155E-02 0.020725 0.508E-04 1319.1808 156 -552.020986 0.259E-03 0.556435 0.154E-02 0.020721 0.506E-04 1323.4529 157 -552.020971 0.258E-03 0.556382 0.153E-02 0.020718 0.504E-04 1328.7313 158 -552.020961 0.256E-03 0.556298 0.152E-02 0.020717 0.501E-04 1333.1944 159 -552.020970 0.255E-03 0.556343 0.152E-02 0.020718 0.498E-04 1338.4984 160 -552.020979 0.253E-03 0.556315 0.151E-02 0.020722 0.496E-04 1345.6609 161 -552.021002 0.253E-03 0.556432 0.150E-02 0.020728 0.496E-04 1348.8221 162 -552.021010 0.251E-03 0.556468 0.149E-02 0.020729 0.493E-04 1350.5853 163 -552.021005 0.250E-03 0.556439 0.148E-02 0.020729 0.490E-04 1357.7567 164 -552.021006 0.251E-03 0.556474 0.149E-02 0.020728 0.490E-04 1360.4438 165 -552.021002 0.249E-03 0.556455 0.148E-02 0.020726 0.487E-04 1365.1399 166 -552.021024 0.249E-03 0.556540 0.148E-02 0.020732 0.487E-04 1367.3890 167 -552.021003 0.248E-03 0.556454 0.147E-02 0.020727 0.486E-04 1370.4918 168 -552.020971 0.249E-03 0.556273 0.147E-02 0.020721 0.487E-04 1375.2099 169 -552.020986 0.248E-03 0.556335 0.146E-02 0.020724 0.485E-04 1383.5103 170 -552.020985 0.246E-03 0.556377 0.146E-02 0.020723 0.483E-04 1391.1267 171 -552.020984 0.245E-03 0.556383 0.145E-02 0.020722 0.480E-04 1394.8216 172 -552.020988 0.244E-03 0.556431 0.144E-02 0.020723 0.477E-04 1402.7858 173 -552.020978 0.242E-03 0.556328 0.144E-02 0.020722 0.474E-04 1406.2449 174 -552.020964 0.241E-03 0.556272 0.143E-02 0.020719 0.473E-04 1414.8538 175 -552.020964 0.240E-03 0.556376 0.142E-02 0.020716 0.471E-04 1417.1821 176 -552.020949 0.239E-03 0.556285 0.142E-02 0.020714 0.469E-04 1422.7913 177 -552.020898 0.232E-03 0.555981 0.139E-02 0.020706 0.455E-04 1427.8441 179 -552.020870 0.231E-03 0.555835 0.138E-02 0.020700 0.453E-04 1431.5096 181 -552.020880 0.229E-03 0.555923 0.136E-02 0.020701 0.448E-04 1440.2161 182 -552.020894 0.228E-03 0.555938 0.136E-02 0.020705 0.448E-04 1446.9538 183 -552.020892 0.226E-03 0.555928 0.135E-02 0.020705 0.445E-04 1449.6449 184 -552.020947 0.232E-03 0.556160 0.136E-02 0.020718 0.460E-04 1456.1284 186 -552.020976 0.230E-03 0.556329 0.135E-02 0.020723 0.457E-04 1459.0652 188 -552.020988 0.229E-03 0.556401 0.135E-02 0.020725 0.452E-04 1466.6183 189 -552.020990 0.228E-03 0.556426 0.135E-02 0.020725 0.449E-04 1471.5967 190 -552.021012 0.228E-03 0.556589 0.135E-02 0.020728 0.448E-04 1476.8325 191 -552.020990 0.228E-03 0.556459 0.135E-02 0.020724 0.448E-04 1481.5963 192 -552.020983 0.227E-03 0.556422 0.134E-02 0.020722 0.446E-04 1485.4532 193 -552.020992 0.226E-03 0.556472 0.134E-02 0.020724 0.444E-04 1489.5092 194 -552.020974 0.225E-03 0.556352 0.133E-02 0.020721 0.443E-04 1496.3936 195 -552.020951 0.225E-03 0.556180 0.134E-02 0.020719 0.441E-04 1498.4561 196 -552.020957 0.224E-03 0.556188 0.133E-02 0.020720 0.439E-04 1500.7835 197 -552.020946 0.223E-03 0.556135 0.133E-02 0.020718 0.438E-04 1504.3665 198 -552.020976 0.224E-03 0.556352 0.134E-02 0.020721 0.437E-04 1511.2362 201 -552.020979 0.223E-03 0.556344 0.133E-02 0.020723 0.433E-04 1516.6398 202 -552.020971 0.224E-03 0.556357 0.132E-02 0.020719 0.436E-04 1519.3185 203 -552.020958 0.223E-03 0.556261 0.132E-02 0.020717 0.434E-04 1523.0995 204 -552.020976 0.223E-03 0.556419 0.132E-02 0.020719 0.433E-04 1525.6325 205 -552.020963 0.222E-03 0.556335 0.132E-02 0.020717 0.431E-04 1526.6731 206 -552.020963 0.221E-03 0.556345 0.131E-02 0.020717 0.429E-04 1530.6697 207 -552.020938 0.221E-03 0.556220 0.131E-02 0.020712 0.430E-04 1535.1753 208 -552.020960 0.221E-03 0.556404 0.132E-02 0.020715 0.429E-04 1537.7161 209 -552.020969 0.220E-03 0.556450 0.131E-02 0.020717 0.427E-04 1540.2185 210 -552.020969 0.219E-03 0.556447 0.131E-02 0.020717 0.425E-04 1542.0910 212 -552.020976 0.219E-03 0.556525 0.130E-02 0.020717 0.424E-04 1545.5247 213 -552.021009 0.216E-03 0.556787 0.128E-02 0.020720 0.423E-04 1549.6845 214 -552.021012 0.215E-03 0.556822 0.127E-02 0.020720 0.421E-04 1552.7300 215 -552.021015 0.215E-03 0.556843 0.127E-02 0.020720 0.419E-04 1558.7460 216 -552.021006 0.214E-03 0.556770 0.126E-02 0.020719 0.417E-04 1561.7332 217 -552.021046 0.217E-03 0.557027 0.128E-02 0.020725 0.421E-04 1564.6344 218 -552.021038 0.216E-03 0.556961 0.128E-02 0.020724 0.419E-04 1570.6516 219 -552.021019 0.216E-03 0.556840 0.128E-02 0.020721 0.418E-04 1573.7170 221 -552.021007 0.214E-03 0.556766 0.128E-02 0.020719 0.415E-04 1578.8829 222 -552.021008 0.214E-03 0.556731 0.127E-02 0.020721 0.414E-04 1581.7172 224 -552.020995 0.212E-03 0.556606 0.126E-02 0.020721 0.410E-04 1587.5233 225 -552.020995 0.211E-03 0.556632 0.126E-02 0.020719 0.409E-04 1589.8880 226 -552.020984 0.210E-03 0.556594 0.125E-02 0.020717 0.408E-04 1592.3474 227 -552.020966 0.210E-03 0.556476 0.125E-02 0.020714 0.407E-04 1595.9796 228 -552.020976 0.209E-03 0.556542 0.125E-02 0.020715 0.405E-04 1602.6854 229 -552.020967 0.209E-03 0.556496 0.124E-02 0.020713 0.404E-04 1605.0040 230 -552.020968 0.208E-03 0.556494 0.124E-02 0.020714 0.402E-04 1608.4277 231 -552.020950 0.208E-03 0.556409 0.124E-02 0.020710 0.402E-04 1612.1036 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.070988544291876E-002 ------- .. >>>>> [ RES MEM : 4.274544 GB ] [ VIRT MEM : 16.725029 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2338.997991 s ] [ CPU TIME: 291372.459567 s ] <<<<< .. * Number of generators 1310717 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.274544 GB ] [ VIRT MEM : 16.725029 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2339.074288 s ] [ CPU TIME: 291382.224685 s ] <<<<< .. * Number of selectors 1310717 * pt2_n_tasks_max 132 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8540257068646152 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.91697436 # PT2 -0.10397611 0.00020756 # rPT2 -0.10186646 0.00020335 # # E+PT2 -552.02095046 0.00020756 # E+rPT2 -552.01884082 0.00020335 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 3.218727281088752E-003 E = -551.916974358057 Variance = 0.556409005890522 +/- 1.235124288438310E-003 PT norm = 0.143909295887787 +/- 1.397093345514660E-004 PT2 = -0.103976106323134 +/- 2.075569329855978E-004 rPT2 = -0.101866463532893 +/- 2.033456675062299E-004 E+PT2 = -552.020950464380 +/- 2.075569329855978E-004 E+rPT2 = -552.018840821590 +/- 2.033456675062299E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.44325412519 Vee = 404.059485848969 Vecp = 0.000000000000000E+000 T = 551.766143269088 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1063 -552.06492505 -0.1116 -552.06349385 -0.1244 -552.05406495 -0.1587 -552.04408711 -0.2080 -552.04293556 -0.2640 -552.04279235 -0.3202 -552.04263218 =========== =================== * Number of unique alpha determinants 180111 * Number of unique beta determinants 180152 .. >>>>> [ RES MEM : 3.473946 GB ] [ VIRT MEM : 16.200157 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2349.156340 s ] [ CPU TIME: 292577.570755 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) 4.617624524980783 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.9169743581 0.003219 0.164E-02 1 -551.9233825015 0.003804 0.154E-03 2 -551.9235280623 0.003892 0.107E-04 3 -551.9235594415 0.004020 0.218E-05 4 -551.9235641489 0.004053 0.287E-06 5 -551.9235648562 0.004055 0.395E-07 6 -551.9235649569 0.004058 0.596E-08 7 -551.9235649711 0.004061 0.824E-09 8 -551.9235649730 0.004063 0.963E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 6.110527 GB ] [ VIRT MEM : 19.854813 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2416.084898 s ] [ CPU TIME: 300167.923845 s ] <<<<< .. .. >>>>> [ RES MEM : 3.610481 GB ] [ VIRT MEM : 16.331360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2416.324988 s ] [ CPU TIME: 300185.756480 s ] <<<<< .. * Energy of state 1 -551.9235649730381 * S^2 of state 1 0.4062607801664846E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.380440 GB ] [ VIRT MEM : 16.094990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2429.585505 s ] [ CPU TIME: 300379.781584 s ] <<<<< .. * Number of generators 2621436 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.434425 GB ] [ VIRT MEM : 16.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2430.414585 s ] [ CPU TIME: 300471.742259 s ] <<<<< .. * Number of selectors 2621436 * pt2_n_tasks_max 263 * PT2 Energy denominator -551.9235649730381 .. >>>>> [ RES MEM : 3.824970 GB ] [ VIRT MEM : 16.499138 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2431.332394 s ] [ CPU TIME: 300589.217584 s ] <<<<< .. * Number of generators 2621436 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.844273 GB ] [ VIRT MEM : 16.520626 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2431.398781 s ] [ CPU TIME: 300597.717475 s ] <<<<< .. * Number of selectors 2621436 * pt2_n_tasks_max 263 * Number of tasks 3448206 * Number of fragmented tasks 33135 * Number of threads for PT2 128 * Memory (Gb) 48.16815622791648 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.020763 0.115E-02 0.529617 0.886E-02 0.018967 0.135E-03 233.6460 4 -552.022221 0.177E-02 0.540767 0.136E-01 0.019116 0.186E-03 298.8573 5 -552.022077 0.132E-02 0.539750 0.102E-01 0.019106 0.132E-03 363.5335 6 -552.021965 0.107E-02 0.537983 0.844E-02 0.019113 0.108E-03 424.3273 7 -552.021573 0.988E-03 0.535624 0.748E-02 0.019046 0.115E-03 491.3781 8 -552.021483 0.841E-03 0.534374 0.638E-02 0.019050 0.101E-03 546.1759 9 -552.021623 0.752E-03 0.535458 0.571E-02 0.019057 0.892E-04 609.0621 10 -552.021914 0.734E-03 0.536620 0.523E-02 0.019126 0.106E-03 627.1902 11 -552.022365 0.788E-03 0.538911 0.516E-02 0.019213 0.128E-03 661.1437 12 -552.022436 0.722E-03 0.539249 0.471E-02 0.019230 0.118E-03 709.9676 13 -552.022452 0.663E-03 0.539779 0.436E-02 0.019214 0.109E-03 750.8967 14 -552.022319 0.628E-03 0.538564 0.422E-02 0.019206 0.101E-03 805.4520 15 -552.022269 0.586E-03 0.538188 0.394E-02 0.019199 0.947E-04 850.1749 17 -552.022160 0.562E-03 0.537487 0.388E-02 0.019182 0.863E-04 882.4109 18 -552.021975 0.561E-03 0.535971 0.396E-02 0.019163 0.836E-04 937.9839 19 -552.021807 0.547E-03 0.535209 0.370E-02 0.019123 0.886E-04 992.5620 20 -552.021824 0.518E-03 0.535616 0.353E-02 0.019115 0.844E-04 1045.2327 21 -552.021694 0.510E-03 0.534770 0.346E-02 0.019096 0.826E-04 1066.8439 22 -552.021824 0.503E-03 0.535065 0.331E-02 0.019138 0.894E-04 1106.1224 23 -552.021923 0.491E-03 0.535748 0.324E-02 0.019154 0.868E-04 1135.9046 24 -552.021742 0.504E-03 0.534598 0.331E-02 0.019125 0.878E-04 1177.5951 25 -552.021660 0.486E-03 0.534098 0.322E-02 0.019115 0.839E-04 1203.4154 26 -552.021574 0.475E-03 0.533685 0.312E-02 0.019099 0.822E-04 1217.0961 27 -552.021547 0.458E-03 0.533508 0.301E-02 0.019096 0.791E-04 1264.9816 28 -552.021816 0.518E-03 0.534932 0.323E-02 0.019145 0.911E-04 1314.6147 29 -552.021835 0.500E-03 0.535324 0.314E-02 0.019140 0.880E-04 1363.1948 30 -552.021907 0.488E-03 0.535908 0.309E-02 0.019147 0.854E-04 1417.5803 31 -552.021848 0.476E-03 0.535419 0.303E-02 0.019141 0.828E-04 1442.5502 32 -552.021783 0.465E-03 0.535093 0.295E-02 0.019128 0.812E-04 1497.6368 33 -552.021634 0.475E-03 0.534378 0.295E-02 0.019097 0.847E-04 1526.1700 34 -552.021557 0.463E-03 0.533656 0.291E-02 0.019094 0.818E-04 1577.6178 35 -552.021718 0.478E-03 0.534685 0.301E-02 0.019120 0.837E-04 1609.1425 36 -552.021682 0.466E-03 0.534569 0.293E-02 0.019111 0.818E-04 1642.8258 37 -552.021656 0.453E-03 0.534264 0.286E-02 0.019113 0.795E-04 1660.9674 38 -552.021782 0.459E-03 0.535072 0.290E-02 0.019134 0.803E-04 1683.7690 39 -552.021736 0.449E-03 0.534800 0.284E-02 0.019127 0.786E-04 1712.6441 40 -552.021798 0.442E-03 0.534861 0.277E-02 0.019148 0.796E-04 1741.7183 41 -552.021784 0.431E-03 0.534762 0.270E-02 0.019146 0.776E-04 1794.3991 42 -552.021813 0.424E-03 0.534703 0.264E-02 0.019157 0.770E-04 1839.7334 43 -552.021757 0.418E-03 0.534395 0.260E-02 0.019148 0.758E-04 1887.6147 44 -552.021950 0.452E-03 0.535480 0.276E-02 0.019185 0.830E-04 1896.5055 45 -552.021887 0.447E-03 0.535042 0.274E-02 0.019176 0.817E-04 1921.6238 46 -552.021742 0.461E-03 0.534290 0.278E-02 0.019151 0.838E-04 1927.4855 47 -552.021659 0.458E-03 0.533562 0.282E-02 0.019143 0.823E-04 1980.1374 48 -552.021704 0.449E-03 0.533816 0.276E-02 0.019149 0.800E-04 1999.8321 49 -552.021696 0.440E-03 0.533584 0.272E-02 0.019155 0.785E-04 2017.9702 50 -552.021742 0.434E-03 0.533756 0.267E-02 0.019166 0.777E-04 2058.1884 51 -552.021710 0.426E-03 0.533603 0.262E-02 0.019159 0.765E-04 2089.8685 52 -552.021792 0.426E-03 0.534034 0.260E-02 0.019176 0.769E-04 2118.6962 53 -552.021774 0.418E-03 0.533909 0.256E-02 0.019173 0.755E-04 2131.1629 54 -552.021804 0.412E-03 0.534122 0.252E-02 0.019178 0.742E-04 2164.0533 55 -552.021820 0.407E-03 0.534383 0.251E-02 0.019175 0.726E-04 2182.3981 56 -552.021870 0.403E-03 0.534730 0.249E-02 0.019182 0.715E-04 2194.4587 57 -552.021785 0.405E-03 0.534230 0.250E-02 0.019168 0.716E-04 2202.3309 58 -552.021779 0.398E-03 0.534264 0.245E-02 0.019164 0.705E-04 2239.0771 59 -552.021769 0.391E-03 0.534171 0.241E-02 0.019163 0.693E-04 2241.2481 60 -552.021792 0.385E-03 0.534491 0.239E-02 0.019160 0.682E-04 2253.3370 61 -552.021818 0.379E-03 0.534620 0.236E-02 0.019164 0.672E-04 2276.3907 62 -552.021812 0.373E-03 0.534666 0.232E-02 0.019159 0.664E-04 2292.4160 63 -552.021814 0.367E-03 0.534543 0.229E-02 0.019165 0.656E-04 2334.0129 64 -552.021911 0.372E-03 0.534916 0.228E-02 0.019190 0.675E-04 2341.7943 65 -552.021976 0.372E-03 0.535206 0.227E-02 0.019208 0.687E-04 2348.6824 66 -552.022011 0.368E-03 0.535274 0.223E-02 0.019218 0.685E-04 2351.3812 67 -552.022044 0.364E-03 0.535465 0.221E-02 0.019224 0.677E-04 2362.0971 68 -552.021980 0.364E-03 0.535093 0.221E-02 0.019213 0.676E-04 2389.2746 69 -552.021982 0.359E-03 0.535164 0.217E-02 0.019213 0.666E-04 2423.4581 70 -552.022014 0.355E-03 0.535438 0.216E-02 0.019215 0.657E-04 2427.9063 71 -552.022013 0.350E-03 0.535610 0.214E-02 0.019210 0.649E-04 2468.8292 72 -552.022035 0.346E-03 0.535777 0.211E-02 0.019212 0.641E-04 2471.8363 73 -552.021984 0.345E-03 0.535481 0.211E-02 0.019203 0.639E-04 2482.2354 74 -552.022000 0.350E-03 0.535719 0.212E-02 0.019202 0.649E-04 2526.0435 75 -552.021968 0.347E-03 0.535439 0.211E-02 0.019199 0.641E-04 2537.9271 76 -552.021919 0.345E-03 0.535155 0.210E-02 0.019191 0.638E-04 2554.6309 77 -552.021936 0.341E-03 0.535255 0.208E-02 0.019194 0.630E-04 2597.0311 78 -552.021927 0.337E-03 0.535258 0.205E-02 0.019191 0.623E-04 2619.1290 79 -552.021932 0.333E-03 0.535239 0.203E-02 0.019193 0.615E-04 2623.9673 80 -552.021953 0.329E-03 0.535331 0.200E-02 0.019197 0.609E-04 2660.8377 81 -552.021954 0.325E-03 0.535347 0.198E-02 0.019197 0.601E-04 2672.3987 82 -552.021932 0.322E-03 0.535197 0.196E-02 0.019194 0.595E-04 2696.0192 83 -552.021910 0.319E-03 0.535161 0.193E-02 0.019187 0.592E-04 2699.4386 84 -552.021952 0.318E-03 0.535492 0.194E-02 0.019192 0.587E-04 2724.6522 85 -552.021909 0.308E-03 0.535282 0.189E-02 0.019183 0.569E-04 2736.9773 86 -552.022002 0.318E-03 0.535692 0.191E-02 0.019203 0.597E-04 2758.4810 87 -552.021961 0.317E-03 0.535512 0.189E-02 0.019194 0.598E-04 2782.7487 88 -552.021930 0.315E-03 0.535366 0.188E-02 0.019186 0.596E-04 2789.2500 89 -552.021948 0.312E-03 0.535513 0.186E-02 0.019191 0.591E-04 2807.1425 90 -552.021907 0.311E-03 0.535250 0.186E-02 0.019185 0.588E-04 2810.1591 91 -552.021936 0.309E-03 0.535375 0.184E-02 0.019192 0.587E-04 2850.8753 92 -552.021938 0.306E-03 0.535460 0.183E-02 0.019191 0.580E-04 2865.1513 93 -552.021936 0.302E-03 0.535414 0.181E-02 0.019192 0.574E-04 2881.5673 94 -552.021971 0.301E-03 0.535510 0.179E-02 0.019201 0.575E-04 2887.3097 95 -552.021933 0.300E-03 0.535281 0.179E-02 0.019196 0.572E-04 2895.5149 96 -552.021886 0.301E-03 0.534961 0.180E-02 0.019188 0.571E-04 2919.8331 97 -552.021895 0.298E-03 0.535040 0.178E-02 0.019189 0.565E-04 2945.5218 98 -552.021887 0.295E-03 0.535089 0.176E-02 0.019184 0.561E-04 2957.5106 99 -552.021827 0.291E-03 0.534683 0.174E-02 0.019176 0.555E-04 2959.3811 100 -552.021870 0.292E-03 0.534908 0.174E-02 0.019184 0.556E-04 2973.1223 101 -552.021957 0.302E-03 0.535274 0.176E-02 0.019204 0.585E-04 2984.1153 102 -552.021948 0.299E-03 0.535205 0.174E-02 0.019203 0.579E-04 2985.1447 103 -552.021955 0.296E-03 0.535407 0.174E-02 0.019199 0.575E-04 3016.0334 104 -552.022014 0.299E-03 0.535737 0.175E-02 0.019210 0.580E-04 3051.4230 105 -552.022008 0.296E-03 0.535740 0.173E-02 0.019207 0.575E-04 3083.4903 106 -552.022007 0.293E-03 0.535751 0.172E-02 0.019206 0.570E-04 3086.3998 107 -552.022039 0.292E-03 0.535891 0.171E-02 0.019214 0.571E-04 3093.3468 108 -552.022012 0.291E-03 0.535680 0.170E-02 0.019211 0.566E-04 3101.4582 109 -552.021992 0.289E-03 0.535592 0.169E-02 0.019207 0.563E-04 3107.1309 110 -552.022052 0.284E-03 0.535700 0.164E-02 0.019227 0.569E-04 3120.9324 111 -552.022009 0.284E-03 0.535412 0.165E-02 0.019220 0.568E-04 3146.7804 112 -552.022028 0.282E-03 0.535624 0.165E-02 0.019220 0.563E-04 3154.2914 113 -552.022013 0.280E-03 0.535559 0.163E-02 0.019217 0.559E-04 3175.5637 114 -552.022015 0.278E-03 0.535598 0.162E-02 0.019216 0.554E-04 3193.3647 115 -552.022052 0.278E-03 0.535795 0.162E-02 0.019223 0.553E-04 3206.3525 116 -552.022055 0.276E-03 0.535885 0.161E-02 0.019221 0.549E-04 3209.4096 117 -552.022032 0.274E-03 0.535769 0.160E-02 0.019216 0.546E-04 3219.2772 118 -552.022050 0.272E-03 0.535820 0.158E-02 0.019221 0.543E-04 3229.8257 119 -552.022048 0.270E-03 0.535827 0.157E-02 0.019220 0.539E-04 3237.2071 120 -552.022056 0.268E-03 0.535926 0.156E-02 0.019220 0.534E-04 3272.1221 121 -552.022057 0.266E-03 0.535916 0.155E-02 0.019221 0.530E-04 3280.1048 122 -552.022058 0.263E-03 0.535883 0.154E-02 0.019223 0.526E-04 3293.6612 123 -552.022061 0.261E-03 0.535850 0.152E-02 0.019225 0.522E-04 3326.2713 124 -552.022021 0.260E-03 0.535588 0.153E-02 0.019218 0.515E-04 3358.2390 125 -552.022019 0.258E-03 0.535584 0.151E-02 0.019218 0.510E-04 3384.0265 126 -552.022023 0.256E-03 0.535666 0.150E-02 0.019217 0.506E-04 3417.8325 127 -552.022051 0.256E-03 0.535794 0.150E-02 0.019224 0.507E-04 3423.2443 128 -552.022008 0.257E-03 0.535597 0.150E-02 0.019215 0.511E-04 3447.3174 129 -552.022019 0.256E-03 0.535752 0.150E-02 0.019214 0.507E-04 3457.6978 131 -552.022027 0.252E-03 0.535839 0.147E-02 0.019214 0.499E-04 3472.7214 132 -552.022029 0.250E-03 0.535949 0.147E-02 0.019211 0.496E-04 3479.4009 133 -552.022015 0.249E-03 0.535886 0.146E-02 0.019207 0.494E-04 3484.6286 134 -552.022002 0.247E-03 0.535808 0.145E-02 0.019206 0.490E-04 3505.7882 135 -552.022033 0.247E-03 0.535889 0.144E-02 0.019215 0.495E-04 3511.5639 136 -552.022050 0.249E-03 0.536135 0.144E-02 0.019212 0.499E-04 3526.3185 137 -552.022105 0.253E-03 0.536402 0.145E-02 0.019224 0.511E-04 3560.0580 138 -552.022134 0.253E-03 0.536593 0.146E-02 0.019228 0.509E-04 3577.1071 139 -552.022143 0.251E-03 0.536675 0.145E-02 0.019230 0.505E-04 3586.3857 141 -552.022190 0.250E-03 0.537070 0.145E-02 0.019233 0.499E-04 3596.4611 142 -552.022185 0.248E-03 0.537027 0.144E-02 0.019233 0.496E-04 3613.7405 143 -552.022188 0.246E-03 0.537059 0.143E-02 0.019233 0.492E-04 3638.8208 144 -552.022185 0.245E-03 0.537006 0.143E-02 0.019233 0.489E-04 3649.5569 145 -552.022206 0.244E-03 0.537169 0.143E-02 0.019236 0.486E-04 3653.2687 146 -552.022218 0.242E-03 0.537262 0.142E-02 0.019238 0.483E-04 3666.0590 147 -552.022200 0.241E-03 0.537180 0.141E-02 0.019235 0.481E-04 3692.7623 148 -552.022187 0.240E-03 0.537118 0.140E-02 0.019232 0.478E-04 3704.3824 149 -552.022193 0.238E-03 0.537139 0.139E-02 0.019234 0.476E-04 3723.6179 150 -552.022232 0.240E-03 0.537368 0.140E-02 0.019240 0.477E-04 3731.2518 151 -552.022213 0.239E-03 0.537249 0.139E-02 0.019237 0.475E-04 3742.0228 152 -552.022247 0.240E-03 0.537450 0.140E-02 0.019243 0.476E-04 3769.7179 153 -552.022246 0.238E-03 0.537399 0.139E-02 0.019244 0.473E-04 3787.1728 154 -552.022250 0.237E-03 0.537470 0.138E-02 0.019244 0.470E-04 3811.1586 155 -552.022257 0.235E-03 0.537470 0.137E-02 0.019246 0.467E-04 3835.4591 156 -552.022277 0.235E-03 0.537525 0.137E-02 0.019252 0.468E-04 3846.0534 157 -552.022281 0.233E-03 0.537516 0.136E-02 0.019254 0.465E-04 3855.0729 158 -552.022282 0.232E-03 0.537553 0.135E-02 0.019253 0.462E-04 3869.7357 159 -552.022295 0.230E-03 0.537622 0.134E-02 0.019255 0.460E-04 3881.9404 160 -552.022290 0.229E-03 0.537631 0.133E-02 0.019254 0.457E-04 3903.1650 162 -552.022360 0.225E-03 0.538022 0.131E-02 0.019267 0.449E-04 3916.3733 163 -552.022361 0.224E-03 0.538058 0.131E-02 0.019266 0.446E-04 3934.2933 164 -552.022371 0.223E-03 0.538177 0.130E-02 0.019265 0.444E-04 3941.4325 165 -552.022374 0.221E-03 0.538146 0.130E-02 0.019267 0.441E-04 3960.4176 167 -552.022447 0.225E-03 0.538482 0.131E-02 0.019283 0.451E-04 3970.0692 168 -552.022422 0.225E-03 0.538349 0.131E-02 0.019278 0.451E-04 3983.5294 169 -552.022434 0.224E-03 0.538392 0.130E-02 0.019281 0.449E-04 3995.3608 170 -552.022424 0.223E-03 0.538314 0.130E-02 0.019280 0.447E-04 4019.3157 171 -552.022421 0.222E-03 0.538298 0.129E-02 0.019279 0.444E-04 4036.8813 172 -552.022419 0.221E-03 0.538297 0.128E-02 0.019279 0.442E-04 4061.5191 173 -552.022413 0.219E-03 0.538298 0.127E-02 0.019277 0.440E-04 4065.5074 174 -552.022400 0.218E-03 0.538214 0.127E-02 0.019275 0.437E-04 4084.3996 175 -552.022401 0.217E-03 0.538159 0.126E-02 0.019277 0.435E-04 4103.9394 176 -552.022396 0.216E-03 0.538150 0.126E-02 0.019275 0.433E-04 4118.0950 177 -552.022393 0.215E-03 0.538117 0.125E-02 0.019275 0.431E-04 4125.2064 178 -552.022400 0.214E-03 0.538126 0.124E-02 0.019278 0.429E-04 4131.4113 179 -552.022384 0.213E-03 0.537986 0.124E-02 0.019276 0.427E-04 4138.1140 180 -552.022364 0.213E-03 0.537874 0.124E-02 0.019272 0.426E-04 4144.4691 181 -552.022383 0.214E-03 0.537941 0.126E-02 0.019277 0.423E-04 4168.6512 182 -552.022374 0.213E-03 0.537900 0.125E-02 0.019275 0.421E-04 4190.1993 183 -552.022385 0.212E-03 0.537992 0.125E-02 0.019276 0.419E-04 4193.3171 184 -552.022392 0.211E-03 0.538035 0.124E-02 0.019277 0.417E-04 4195.1971 185 -552.022389 0.210E-03 0.538009 0.124E-02 0.019277 0.414E-04 4204.2521 186 -552.022372 0.210E-03 0.537879 0.124E-02 0.019275 0.412E-04 4219.8324 187 -552.022341 0.211E-03 0.537693 0.124E-02 0.019270 0.414E-04 4228.7414 188 -552.022349 0.210E-03 0.537735 0.124E-02 0.019271 0.412E-04 4242.8368 189 -552.022333 0.210E-03 0.537661 0.123E-02 0.019267 0.412E-04 4248.4159 190 -552.022314 0.207E-03 0.537461 0.123E-02 0.019268 0.405E-04 4271.0645 191 -552.022316 0.206E-03 0.537450 0.122E-02 0.019269 0.403E-04 4285.8508 192 -552.022315 0.205E-03 0.537438 0.121E-02 0.019269 0.401E-04 4292.7577 193 -552.022304 0.204E-03 0.537397 0.121E-02 0.019266 0.400E-04 4301.5832 194 -552.022281 0.204E-03 0.537276 0.121E-02 0.019262 0.401E-04 4326.5038 195 -552.022257 0.205E-03 0.537134 0.121E-02 0.019258 0.401E-04 4332.0540 196 -552.022242 0.204E-03 0.537009 0.121E-02 0.019256 0.399E-04 4338.7434 197 -552.022256 0.204E-03 0.537073 0.121E-02 0.019259 0.398E-04 4354.3544 198 -552.022298 0.207E-03 0.537395 0.124E-02 0.019264 0.399E-04 4370.1155 199 -552.022305 0.206E-03 0.537441 0.124E-02 0.019266 0.398E-04 4376.7272 200 -552.022309 0.205E-03 0.537488 0.123E-02 0.019266 0.396E-04 4378.0579 201 -552.022323 0.204E-03 0.537552 0.123E-02 0.019269 0.395E-04 4391.4971 202 -552.022274 0.204E-03 0.537248 0.123E-02 0.019261 0.392E-04 4395.1154 203 -552.022274 0.203E-03 0.537253 0.122E-02 0.019261 0.390E-04 4408.8837 204 -552.022290 0.203E-03 0.537376 0.123E-02 0.019263 0.389E-04 4410.4809 205 -552.022292 0.202E-03 0.537374 0.122E-02 0.019264 0.387E-04 4420.5990 206 -552.022312 0.202E-03 0.537441 0.121E-02 0.019269 0.389E-04 4423.9170 207 -552.022299 0.201E-03 0.537372 0.121E-02 0.019266 0.388E-04 4445.8270 208 -552.022303 0.200E-03 0.537386 0.121E-02 0.019267 0.386E-04 4454.7100 209 -552.022279 0.201E-03 0.537237 0.121E-02 0.019263 0.387E-04 4459.9205 210 -552.022283 0.200E-03 0.537232 0.120E-02 0.019264 0.385E-04 4462.4161 211 -552.022289 0.199E-03 0.537286 0.120E-02 0.019265 0.383E-04 4469.0676 212 -552.022286 0.198E-03 0.537296 0.119E-02 0.019264 0.382E-04 4474.0038 213 -552.022282 0.197E-03 0.537250 0.119E-02 0.019264 0.380E-04 4487.2528 214 -552.022294 0.197E-03 0.537242 0.118E-02 0.019268 0.381E-04 4495.3586 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.926848905416632E-002 ------- .. >>>>> [ RES MEM : 9.281845 GB ] [ VIRT MEM : 21.695404 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6939.831418 s ] [ CPU TIME: 874816.008207 s ] <<<<< .. * Number of generators 2621436 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 9.281845 GB ] [ VIRT MEM : 21.695404 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6939.918554 s ] [ CPU TIME: 874820.657744 s ] <<<<< .. * Number of selectors 2621436 * pt2_n_tasks_max 263 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8615105973459209 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.92356497 # PT2 -0.09872943 0.00019684 # rPT2 -0.09686303 0.00019312 # # E+PT2 -552.02229440 0.00019684 # E+rPT2 -552.02042800 0.00019312 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 4.062607801664846E-003 E = -551.923564973038 Variance = 0.537241691093070 +/- 1.182499046637247E-003 PT norm = 0.138810983189971 +/- 1.372890245657851E-004 PT2 = -9.872943131345988E-002 +/- 1.968448032083824E-004 rPT2 = -9.686302713534899E-002 +/- 1.931236031745131E-004 E+PT2 = -552.022294404352 +/- 1.968448032083824E-004 E+rPT2 = -552.020428000173 +/- 1.931236031745131E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.45702280112 Vee = 404.050740468611 Vecp = 0.000000000000000E+000 T = 551.782066710395 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1019 -552.05115467 -0.1063 -552.05730027 -0.1116 -552.05959918 -0.1244 -552.05466750 -0.1587 -552.04553291 -0.2080 -552.04383330 -0.2640 -552.04343934 =========== =================== * Number of unique alpha determinants 290231 * Number of unique beta determinants 290379 .. >>>>> [ RES MEM : 4.551205 GB ] [ VIRT MEM : 17.129009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6965.176108 s ] [ CPU TIME: 877566.815913 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) 8.868073776364326 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.9235649730 0.004063 0.172E-02 1 -551.9305690818 0.004690 0.183E-03 2 -551.9307146638 0.004775 0.991E-05 3 -551.9307415607 0.004901 0.158E-05 4 -551.9307452179 0.004931 0.266E-06 5 -551.9307458435 0.004929 0.379E-07 6 -551.9307459433 0.004930 0.675E-08 7 -551.9307459599 0.004933 0.102E-08 8 -551.9307459625 0.004934 0.163E-09 9 -551.9307459629 0.004934 0.206E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 10.054184 GB ] [ VIRT MEM : 24.462753 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7148.326680 s ] [ CPU TIME: 898724.754864 s ] <<<<< .. .. >>>>> [ RES MEM : 4.819763 GB ] [ VIRT MEM : 17.415863 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7148.813418 s ] [ CPU TIME: 898737.456194 s ] <<<<< .. * Energy of state 1 -551.9307459629291 * S^2 of state 1 0.4934130000898516E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.381271 GB ] [ VIRT MEM : 16.943916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7175.178076 s ] [ CPU TIME: 899056.005461 s ] <<<<< .. * Number of generators 5242875 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.469681 GB ] [ VIRT MEM : 17.029861 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7176.740485 s ] [ CPU TIME: 899191.579647 s ] <<<<< .. * Number of selectors 5242875 * pt2_n_tasks_max 525 * PT2 Energy denominator -551.9307459629291 .. >>>>> [ RES MEM : 5.220341 GB ] [ VIRT MEM : 17.712482 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7178.448950 s ] [ CPU TIME: 899398.002177 s ] <<<<< .. * Number of generators 5242875 * Number of comb teeth 100 .. >>>>> [ RES MEM : 5.259171 GB ] [ VIRT MEM : 17.755455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7178.523729 s ] [ CPU TIME: 899402.173490 s ] <<<<< .. * Number of selectors 5242875 * pt2_n_tasks_max 525 * Number of tasks 6590330 * Number of fragmented tasks 33745 * Number of threads for PT2 128 * Memory (Gb) 48.47137125302106 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.022875 0.901E-03 0.510689 0.838E-02 0.017601 0.786E-04 571.4935 4 -552.022589 0.681E-03 0.509749 0.572E-02 0.017515 0.108E-03 726.5360 5 -552.022685 0.494E-03 0.509050 0.425E-02 0.017561 0.917E-04 874.4143 6 -552.022418 0.482E-03 0.506459 0.430E-02 0.017551 0.775E-04 1031.0635 7 -552.021756 0.800E-03 0.501910 0.596E-02 0.017448 0.125E-03 1164.7809 8 -552.022237 0.866E-03 0.505348 0.637E-02 0.017523 0.133E-03 1312.4095 9 -552.022818 0.969E-03 0.508577 0.651E-02 0.017620 0.154E-03 1458.7473 10 -552.023015 0.887E-03 0.510752 0.622E-02 0.017621 0.137E-03 1506.0433 11 -552.022599 0.906E-03 0.507958 0.630E-02 0.017560 0.138E-03 1570.9850 12 -552.022501 0.829E-03 0.506055 0.602E-02 0.017589 0.130E-03 1703.5391 13 -552.023140 0.100E-02 0.509784 0.671E-02 0.017710 0.172E-03 1810.8954 14 -552.023242 0.932E-03 0.511045 0.633E-02 0.017712 0.159E-03 1943.2539 15 -552.023552 0.923E-03 0.513471 0.638E-02 0.017749 0.152E-03 2059.5526 16 -552.023564 0.862E-03 0.514109 0.600E-02 0.017730 0.144E-03 2076.1815 17 -552.023246 0.871E-03 0.512179 0.596E-02 0.017679 0.144E-03 2121.9054 18 -552.023463 0.849E-03 0.513147 0.570E-02 0.017734 0.147E-03 2242.0528 19 -552.023413 0.809E-03 0.512779 0.544E-02 0.017726 0.139E-03 2377.8442 20 -552.023135 0.817E-03 0.510756 0.555E-02 0.017694 0.136E-03 2519.2051 21 -552.023294 0.794E-03 0.511836 0.539E-02 0.017720 0.132E-03 2553.2927 22 -552.023159 0.769E-03 0.510834 0.523E-02 0.017702 0.127E-03 2664.3282 23 -552.023260 0.741E-03 0.511439 0.503E-02 0.017718 0.122E-03 2731.2831 24 -552.023377 0.719E-03 0.512285 0.489E-02 0.017733 0.118E-03 2836.3004 25 -552.023564 0.707E-03 0.513735 0.484E-02 0.017754 0.114E-03 2906.8857 26 -552.023394 0.701E-03 0.512704 0.476E-02 0.017726 0.113E-03 2936.4279 27 -552.023516 0.685E-03 0.513217 0.461E-02 0.017755 0.113E-03 3059.5409 28 -552.023693 0.684E-03 0.514353 0.459E-02 0.017783 0.112E-03 3184.0326 29 -552.023771 0.664E-03 0.515016 0.448E-02 0.017793 0.109E-03 3305.9121 30 -552.023842 0.645E-03 0.515864 0.441E-02 0.017791 0.105E-03 3430.8923 31 -552.023741 0.632E-03 0.515334 0.429E-02 0.017773 0.103E-03 3491.5376 32 -552.023608 0.619E-03 0.514293 0.424E-02 0.017760 0.998E-04 3618.5239 33 -552.023910 0.672E-03 0.515733 0.435E-02 0.017824 0.116E-03 3673.9385 34 -552.023765 0.668E-03 0.514968 0.429E-02 0.017793 0.117E-03 3796.3704 35 -552.023775 0.649E-03 0.514668 0.418E-02 0.017804 0.114E-03 3863.8430 36 -552.023719 0.633E-03 0.514083 0.410E-02 0.017801 0.111E-03 3950.4225 37 -552.023619 0.624E-03 0.513705 0.401E-02 0.017779 0.110E-03 4005.8101 38 -552.023644 0.608E-03 0.513780 0.390E-02 0.017787 0.107E-03 4030.3421 39 -552.023880 0.638E-03 0.515148 0.404E-02 0.017830 0.113E-03 4097.2346 40 -552.023974 0.629E-03 0.515306 0.394E-02 0.017858 0.114E-03 4164.6094 41 -552.023921 0.616E-03 0.514948 0.386E-02 0.017850 0.112E-03 4273.8707 42 -552.023770 0.620E-03 0.514074 0.387E-02 0.017823 0.112E-03 4384.3750 43 -552.023779 0.605E-03 0.514169 0.378E-02 0.017823 0.109E-03 4505.4398 44 -552.023757 0.591E-03 0.513984 0.370E-02 0.017822 0.107E-03 4529.6564 45 -552.023691 0.580E-03 0.513803 0.363E-02 0.017806 0.104E-03 4600.3822 46 -552.023627 0.571E-03 0.513641 0.355E-02 0.017787 0.104E-03 4618.6871 47 -552.023612 0.558E-03 0.513670 0.347E-02 0.017782 0.102E-03 4732.5813 48 -552.023611 0.547E-03 0.513805 0.340E-02 0.017777 0.997E-04 4779.7194 49 -552.023766 0.558E-03 0.514533 0.341E-02 0.017810 0.103E-03 4828.6529 50 -552.023695 0.551E-03 0.514135 0.337E-02 0.017797 0.102E-03 4922.9135 51 -552.023588 0.551E-03 0.513513 0.336E-02 0.017777 0.102E-03 4977.1689 52 -552.023540 0.546E-03 0.513206 0.332E-02 0.017770 0.101E-03 5019.2065 53 -552.023517 0.536E-03 0.513166 0.326E-02 0.017763 0.996E-04 5053.5731 54 -552.023501 0.526E-03 0.513054 0.320E-02 0.017760 0.978E-04 5130.7192 55 -552.023469 0.517E-03 0.513017 0.314E-02 0.017749 0.967E-04 5190.3218 56 -552.023424 0.510E-03 0.512982 0.309E-02 0.017735 0.959E-04 5230.6040 57 -552.023578 0.524E-03 0.513955 0.319E-02 0.017760 0.975E-04 5232.5472 58 -552.023494 0.519E-03 0.513425 0.315E-02 0.017747 0.967E-04 5326.5070 59 -552.023409 0.518E-03 0.512803 0.316E-02 0.017735 0.958E-04 5340.0590 60 -552.023439 0.510E-03 0.512979 0.311E-02 0.017739 0.943E-04 5386.2929 61 -552.023329 0.513E-03 0.512289 0.313E-02 0.017721 0.944E-04 5417.5813 62 -552.023407 0.511E-03 0.512852 0.313E-02 0.017731 0.934E-04 5462.8754 63 -552.023452 0.505E-03 0.513135 0.310E-02 0.017739 0.923E-04 5557.7264 64 -552.023351 0.507E-03 0.512561 0.310E-02 0.017720 0.929E-04 5577.6627 65 -552.023307 0.501E-03 0.512299 0.307E-02 0.017714 0.916E-04 5602.2362 66 -552.023373 0.498E-03 0.512441 0.302E-02 0.017733 0.921E-04 5605.8993 67 -552.023297 0.496E-03 0.511991 0.301E-02 0.017720 0.916E-04 5649.4753 68 -552.023321 0.490E-03 0.512098 0.297E-02 0.017724 0.907E-04 5699.9775 69 -552.023305 0.483E-03 0.512028 0.292E-02 0.017720 0.895E-04 5777.8910 70 -552.023334 0.477E-03 0.512254 0.289E-02 0.017722 0.882E-04 5793.5369 71 -552.023309 0.471E-03 0.512000 0.286E-02 0.017721 0.870E-04 5887.7524 72 -552.023402 0.474E-03 0.512456 0.286E-02 0.017741 0.881E-04 5905.2065 73 -552.023432 0.468E-03 0.512672 0.283E-02 0.017745 0.870E-04 5934.2460 74 -552.023461 0.462E-03 0.512931 0.280E-02 0.017747 0.858E-04 6030.1321 75 -552.023421 0.458E-03 0.512742 0.277E-02 0.017739 0.850E-04 6061.1117 76 -552.023453 0.453E-03 0.512935 0.274E-02 0.017743 0.840E-04 6089.6889 77 -552.023498 0.449E-03 0.513265 0.272E-02 0.017751 0.833E-04 6179.8695 78 -552.023426 0.449E-03 0.512794 0.273E-02 0.017739 0.831E-04 6242.9196 79 -552.023510 0.452E-03 0.513203 0.272E-02 0.017758 0.841E-04 6257.6134 80 -552.023501 0.447E-03 0.513224 0.271E-02 0.017757 0.829E-04 6352.1397 81 -552.023488 0.441E-03 0.513122 0.267E-02 0.017755 0.819E-04 6366.7329 82 -552.023526 0.437E-03 0.513354 0.265E-02 0.017761 0.811E-04 6423.3365 83 -552.023522 0.432E-03 0.513348 0.262E-02 0.017760 0.801E-04 6438.1241 84 -552.023607 0.435E-03 0.513873 0.264E-02 0.017775 0.806E-04 6514.9786 85 -552.023611 0.430E-03 0.513961 0.261E-02 0.017774 0.796E-04 6541.8057 86 -552.023566 0.427E-03 0.513523 0.260E-02 0.017771 0.791E-04 6625.7911 87 -552.023524 0.424E-03 0.513287 0.258E-02 0.017763 0.786E-04 6688.0964 88 -552.023473 0.422E-03 0.513024 0.257E-02 0.017755 0.782E-04 6705.2218 89 -552.023493 0.418E-03 0.513191 0.254E-02 0.017757 0.774E-04 6734.2455 90 -552.023500 0.414E-03 0.513233 0.252E-02 0.017759 0.765E-04 6754.7776 91 -552.023453 0.412E-03 0.512960 0.250E-02 0.017751 0.761E-04 6836.7189 92 -552.023501 0.410E-03 0.513256 0.249E-02 0.017759 0.758E-04 6878.2807 93 -552.023483 0.406E-03 0.513099 0.247E-02 0.017758 0.750E-04 6924.1144 94 -552.023549 0.407E-03 0.513417 0.247E-02 0.017772 0.755E-04 6940.8997 95 -552.023575 0.407E-03 0.513499 0.246E-02 0.017778 0.758E-04 6961.7079 96 -552.023608 0.404E-03 0.513674 0.244E-02 0.017785 0.753E-04 6997.3670 97 -552.023589 0.400E-03 0.513591 0.241E-02 0.017780 0.747E-04 7066.2395 98 -552.023566 0.397E-03 0.513465 0.239E-02 0.017775 0.741E-04 7088.1329 99 -552.023509 0.397E-03 0.513192 0.238E-02 0.017763 0.742E-04 7095.5921 100 -552.023507 0.393E-03 0.513216 0.236E-02 0.017761 0.735E-04 7123.1960 101 -552.023469 0.391E-03 0.513062 0.234E-02 0.017753 0.733E-04 7157.4525 102 -552.023443 0.388E-03 0.512828 0.233E-02 0.017750 0.726E-04 7161.3342 103 -552.023419 0.385E-03 0.512716 0.231E-02 0.017745 0.720E-04 7245.6455 104 -552.023472 0.385E-03 0.512863 0.229E-02 0.017760 0.729E-04 7320.9639 105 -552.023506 0.382E-03 0.513117 0.229E-02 0.017764 0.723E-04 7381.7239 106 -552.023471 0.380E-03 0.512918 0.227E-02 0.017758 0.718E-04 7388.2481 107 -552.023525 0.381E-03 0.513144 0.226E-02 0.017771 0.723E-04 7410.3031 108 -552.023536 0.377E-03 0.513202 0.224E-02 0.017772 0.716E-04 7421.2239 109 -552.023607 0.377E-03 0.513539 0.224E-02 0.017788 0.711E-04 7444.5356 110 -552.023613 0.373E-03 0.513618 0.222E-02 0.017787 0.705E-04 7484.5947 111 -552.023557 0.374E-03 0.513271 0.223E-02 0.017778 0.704E-04 7531.3675 112 -552.023619 0.376E-03 0.513738 0.226E-02 0.017786 0.702E-04 7553.6638 113 -552.023635 0.373E-03 0.513868 0.224E-02 0.017788 0.696E-04 7602.0210 114 -552.023637 0.370E-03 0.513896 0.222E-02 0.017788 0.690E-04 7663.1202 115 -552.023640 0.367E-03 0.513934 0.220E-02 0.017788 0.684E-04 7688.4623 116 -552.023605 0.365E-03 0.513742 0.219E-02 0.017780 0.682E-04 7698.2053 117 -552.023569 0.364E-03 0.513544 0.218E-02 0.017774 0.679E-04 7715.3377 118 -552.023582 0.361E-03 0.513640 0.217E-02 0.017775 0.673E-04 7737.2694 119 -552.023623 0.360E-03 0.513915 0.217E-02 0.017781 0.670E-04 7752.2949 120 -552.023586 0.359E-03 0.513678 0.216E-02 0.017775 0.667E-04 7822.5421 121 -552.023581 0.356E-03 0.513661 0.214E-02 0.017774 0.662E-04 7837.1149 122 -552.023570 0.353E-03 0.513622 0.213E-02 0.017771 0.657E-04 7879.2678 123 -552.023548 0.351E-03 0.513583 0.211E-02 0.017765 0.655E-04 7949.3427 124 -552.023616 0.349E-03 0.513965 0.208E-02 0.017778 0.659E-04 8022.6002 125 -552.023631 0.347E-03 0.514084 0.206E-02 0.017779 0.654E-04 8081.5699 126 -552.023592 0.346E-03 0.513881 0.206E-02 0.017771 0.654E-04 8155.3722 127 -552.023597 0.343E-03 0.514006 0.205E-02 0.017770 0.648E-04 8164.7610 128 -552.023571 0.342E-03 0.513906 0.203E-02 0.017763 0.647E-04 8227.4174 129 -552.023621 0.343E-03 0.514254 0.205E-02 0.017770 0.645E-04 8250.9573 130 -552.023609 0.340E-03 0.514186 0.203E-02 0.017768 0.641E-04 8254.7561 131 -552.023642 0.339E-03 0.514422 0.203E-02 0.017773 0.638E-04 8284.2205 132 -552.023654 0.337E-03 0.514496 0.202E-02 0.017775 0.633E-04 8297.9831 133 -552.023657 0.334E-03 0.514489 0.200E-02 0.017776 0.628E-04 8311.5935 134 -552.023655 0.332E-03 0.514453 0.199E-02 0.017777 0.624E-04 8352.1920 135 -552.023601 0.334E-03 0.514137 0.200E-02 0.017767 0.626E-04 8374.1838 136 -552.023590 0.332E-03 0.514025 0.198E-02 0.017766 0.622E-04 8408.7358 137 -552.023558 0.331E-03 0.513796 0.198E-02 0.017762 0.619E-04 8476.9481 138 -552.023564 0.328E-03 0.513790 0.197E-02 0.017765 0.615E-04 8520.2021 139 -552.023612 0.329E-03 0.514130 0.198E-02 0.017771 0.614E-04 8545.1518 140 -552.023624 0.325E-03 0.514208 0.195E-02 0.017773 0.609E-04 8551.2282 141 -552.023627 0.323E-03 0.514245 0.194E-02 0.017773 0.605E-04 8585.2752 142 -552.023624 0.321E-03 0.514303 0.193E-02 0.017770 0.601E-04 8622.3015 143 -552.023595 0.320E-03 0.514162 0.192E-02 0.017764 0.600E-04 8681.2040 144 -552.023598 0.317E-03 0.514275 0.191E-02 0.017761 0.596E-04 8696.9618 145 -552.023609 0.315E-03 0.514325 0.190E-02 0.017764 0.593E-04 8715.4863 146 -552.023625 0.314E-03 0.514442 0.189E-02 0.017767 0.589E-04 8745.3047 147 -552.023608 0.312E-03 0.514341 0.188E-02 0.017763 0.586E-04 8809.8601 148 -552.023633 0.311E-03 0.514477 0.187E-02 0.017768 0.585E-04 8832.7283 149 -552.023618 0.309E-03 0.514402 0.186E-02 0.017765 0.581E-04 8886.9438 150 -552.023652 0.309E-03 0.514561 0.185E-02 0.017772 0.581E-04 8903.8780 151 -552.023638 0.307E-03 0.514427 0.185E-02 0.017771 0.577E-04 8933.3491 152 -552.023633 0.305E-03 0.514445 0.183E-02 0.017770 0.574E-04 8988.1843 153 -552.023593 0.303E-03 0.514133 0.179E-02 0.017765 0.579E-04 9023.1491 154 -552.023606 0.301E-03 0.514200 0.178E-02 0.017768 0.576E-04 9078.5455 155 -552.023625 0.300E-03 0.514222 0.177E-02 0.017774 0.576E-04 9124.8121 156 -552.023603 0.299E-03 0.514054 0.177E-02 0.017771 0.573E-04 9148.7979 157 -552.023574 0.298E-03 0.513962 0.176E-02 0.017763 0.574E-04 9196.9109 158 -552.023598 0.297E-03 0.514050 0.175E-02 0.017769 0.573E-04 9222.3975 159 -552.023545 0.300E-03 0.513767 0.176E-02 0.017759 0.578E-04 9258.5065 160 -552.023545 0.298E-03 0.513764 0.175E-02 0.017760 0.574E-04 9284.0711 161 -552.023556 0.297E-03 0.513867 0.174E-02 0.017761 0.571E-04 9297.6156 162 -552.023539 0.295E-03 0.513781 0.173E-02 0.017757 0.568E-04 9317.9174 163 -552.023505 0.296E-03 0.513565 0.174E-02 0.017751 0.568E-04 9373.0210 164 -552.023513 0.294E-03 0.513612 0.173E-02 0.017752 0.565E-04 9379.7863 165 -552.023550 0.294E-03 0.513879 0.174E-02 0.017757 0.564E-04 9428.4835 166 -552.023522 0.293E-03 0.513751 0.172E-02 0.017750 0.561E-04 9435.6315 167 -552.023512 0.291E-03 0.513700 0.172E-02 0.017748 0.558E-04 9460.2692 168 -552.023540 0.291E-03 0.513869 0.171E-02 0.017753 0.556E-04 9484.1076 169 -552.023558 0.289E-03 0.513984 0.171E-02 0.017756 0.554E-04 9535.1434 170 -552.023556 0.288E-03 0.514004 0.170E-02 0.017755 0.551E-04 9580.7244 171 -552.023544 0.286E-03 0.513940 0.169E-02 0.017752 0.548E-04 9626.9571 172 -552.023524 0.285E-03 0.513814 0.168E-02 0.017749 0.546E-04 9673.9668 173 -552.023515 0.284E-03 0.513759 0.167E-02 0.017747 0.543E-04 9693.6490 174 -552.023534 0.283E-03 0.513924 0.167E-02 0.017749 0.540E-04 9736.2769 175 -552.023530 0.281E-03 0.513889 0.166E-02 0.017748 0.537E-04 9778.4244 176 -552.023506 0.281E-03 0.513822 0.166E-02 0.017742 0.538E-04 9800.7989 177 -552.023520 0.279E-03 0.513926 0.165E-02 0.017744 0.535E-04 9834.4437 178 -552.023526 0.278E-03 0.513943 0.164E-02 0.017746 0.532E-04 9840.1672 179 -552.023533 0.276E-03 0.513972 0.163E-02 0.017747 0.525E-04 9857.0948 180 -552.023521 0.275E-03 0.513949 0.162E-02 0.017744 0.523E-04 9868.8807 181 -552.023523 0.273E-03 0.513974 0.161E-02 0.017744 0.520E-04 9920.2833 182 -552.023539 0.272E-03 0.514039 0.160E-02 0.017748 0.519E-04 9970.6602 183 -552.023551 0.271E-03 0.514088 0.160E-02 0.017750 0.516E-04 9979.5126 184 -552.023574 0.270E-03 0.514226 0.159E-02 0.017754 0.515E-04 9991.4730 185 -552.023580 0.269E-03 0.514268 0.159E-02 0.017754 0.512E-04 10004.2088 186 -552.023574 0.267E-03 0.514246 0.158E-02 0.017754 0.510E-04 10034.8856 187 -552.023574 0.266E-03 0.514254 0.157E-02 0.017753 0.507E-04 10042.6124 188 -552.023566 0.265E-03 0.514202 0.156E-02 0.017752 0.504E-04 10071.9915 189 -552.023576 0.264E-03 0.514300 0.156E-02 0.017753 0.502E-04 10093.7677 190 -552.023569 0.262E-03 0.514230 0.155E-02 0.017753 0.499E-04 10123.1853 191 -552.023589 0.262E-03 0.514265 0.154E-02 0.017760 0.501E-04 10159.7265 192 -552.023570 0.261E-03 0.514135 0.153E-02 0.017756 0.499E-04 10177.0377 193 -552.023585 0.260E-03 0.514216 0.153E-02 0.017759 0.497E-04 10205.0926 194 -552.023557 0.260E-03 0.514086 0.152E-02 0.017753 0.498E-04 10249.4814 195 -552.023581 0.260E-03 0.514261 0.153E-02 0.017757 0.497E-04 10269.6191 196 -552.023581 0.259E-03 0.514235 0.152E-02 0.017758 0.494E-04 10284.1368 197 -552.023580 0.257E-03 0.514203 0.151E-02 0.017759 0.492E-04 10313.5693 198 -552.023581 0.256E-03 0.514197 0.150E-02 0.017759 0.489E-04 10340.4238 199 -552.023586 0.255E-03 0.514244 0.150E-02 0.017759 0.487E-04 10354.3581 200 -552.023582 0.254E-03 0.514235 0.149E-02 0.017757 0.485E-04 10356.6622 201 -552.023574 0.253E-03 0.514188 0.148E-02 0.017756 0.483E-04 10386.7803 202 -552.023577 0.251E-03 0.514267 0.148E-02 0.017755 0.480E-04 10400.9380 203 -552.023578 0.250E-03 0.514258 0.147E-02 0.017755 0.478E-04 10428.0791 204 -552.023577 0.249E-03 0.514238 0.146E-02 0.017756 0.476E-04 10436.8876 205 -552.023612 0.247E-03 0.514345 0.145E-02 0.017766 0.477E-04 10460.7468 206 -552.023606 0.246E-03 0.514311 0.144E-02 0.017765 0.475E-04 10470.2121 207 -552.023612 0.245E-03 0.514348 0.143E-02 0.017766 0.473E-04 10505.7671 208 -552.023593 0.244E-03 0.514213 0.143E-02 0.017763 0.472E-04 10529.9503 209 -552.023600 0.243E-03 0.514269 0.143E-02 0.017764 0.469E-04 10545.7034 210 -552.023651 0.247E-03 0.514549 0.145E-02 0.017774 0.478E-04 10555.2234 211 -552.023653 0.246E-03 0.514545 0.144E-02 0.017775 0.476E-04 10561.5999 212 -552.023635 0.246E-03 0.514445 0.144E-02 0.017771 0.474E-04 10581.1756 213 -552.023626 0.245E-03 0.514375 0.143E-02 0.017770 0.472E-04 10604.2369 214 -552.023620 0.244E-03 0.514311 0.143E-02 0.017770 0.470E-04 10629.9682 215 -552.023599 0.243E-03 0.514216 0.142E-02 0.017765 0.470E-04 10658.9701 216 -552.023596 0.242E-03 0.514222 0.142E-02 0.017764 0.468E-04 10685.1700 217 -552.023573 0.242E-03 0.514075 0.142E-02 0.017761 0.467E-04 10708.9133 218 -552.023589 0.242E-03 0.514208 0.142E-02 0.017762 0.465E-04 10748.1515 219 -552.023595 0.241E-03 0.514237 0.141E-02 0.017763 0.463E-04 10753.4377 220 -552.023632 0.242E-03 0.514436 0.142E-02 0.017770 0.464E-04 10770.8866 221 -552.023630 0.241E-03 0.514407 0.141E-02 0.017770 0.462E-04 10804.7964 222 -552.023651 0.241E-03 0.514493 0.141E-02 0.017776 0.463E-04 10825.8596 223 -552.023663 0.240E-03 0.514618 0.141E-02 0.017776 0.461E-04 10834.5092 224 -552.023661 0.239E-03 0.514597 0.140E-02 0.017777 0.459E-04 10862.5407 225 -552.023671 0.238E-03 0.514648 0.140E-02 0.017778 0.458E-04 10868.3060 226 -552.023659 0.237E-03 0.514557 0.139E-02 0.017776 0.456E-04 10894.1267 227 -552.023672 0.236E-03 0.514659 0.139E-02 0.017778 0.454E-04 10916.5588 228 -552.023650 0.236E-03 0.514566 0.139E-02 0.017773 0.455E-04 10949.4853 229 -552.023631 0.236E-03 0.514477 0.138E-02 0.017769 0.455E-04 10984.2766 230 -552.023632 0.235E-03 0.514490 0.138E-02 0.017768 0.453E-04 11005.4575 231 -552.023638 0.234E-03 0.514531 0.137E-02 0.017769 0.451E-04 11034.9300 232 -552.023622 0.234E-03 0.514466 0.137E-02 0.017765 0.451E-04 11060.8675 233 -552.023612 0.233E-03 0.514393 0.136E-02 0.017764 0.449E-04 11067.5678 234 -552.023618 0.232E-03 0.514438 0.136E-02 0.017765 0.447E-04 11090.7249 235 -552.023618 0.231E-03 0.514433 0.135E-02 0.017765 0.445E-04 11113.0277 236 -552.023621 0.230E-03 0.514467 0.135E-02 0.017765 0.443E-04 11132.1325 237 -552.023642 0.230E-03 0.514618 0.134E-02 0.017767 0.444E-04 11156.6628 239 -552.023653 0.228E-03 0.514632 0.133E-02 0.017770 0.440E-04 11168.5504 241 -552.023656 0.226E-03 0.514638 0.132E-02 0.017772 0.439E-04 11192.3856 242 -552.023658 0.226E-03 0.514621 0.132E-02 0.017773 0.437E-04 11211.1729 243 -552.023652 0.225E-03 0.514576 0.131E-02 0.017772 0.435E-04 11212.6911 244 -552.023641 0.224E-03 0.514500 0.131E-02 0.017770 0.434E-04 11240.3542 245 -552.023615 0.225E-03 0.514342 0.131E-02 0.017766 0.434E-04 11252.7993 247 -552.023618 0.224E-03 0.514353 0.131E-02 0.017766 0.434E-04 11273.2691 248 -552.023642 0.225E-03 0.514476 0.131E-02 0.017771 0.435E-04 11296.2510 250 -552.023630 0.223E-03 0.514363 0.130E-02 0.017770 0.431E-04 11307.4991 251 -552.023613 0.223E-03 0.514261 0.130E-02 0.017767 0.431E-04 11336.8906 253 -552.023604 0.219E-03 0.514240 0.127E-02 0.017765 0.425E-04 11360.5350 254 -552.023618 0.218E-03 0.514326 0.127E-02 0.017768 0.424E-04 11367.7416 255 -552.023630 0.218E-03 0.514391 0.127E-02 0.017770 0.423E-04 11392.1535 256 -552.023628 0.217E-03 0.514371 0.126E-02 0.017770 0.421E-04 11393.3125 257 -552.023615 0.217E-03 0.514297 0.126E-02 0.017767 0.420E-04 11420.3587 258 -552.023606 0.216E-03 0.514239 0.126E-02 0.017765 0.419E-04 11448.9302 259 -552.023612 0.215E-03 0.514262 0.125E-02 0.017767 0.418E-04 11466.5103 260 -552.023607 0.214E-03 0.514244 0.125E-02 0.017766 0.416E-04 11489.2384 261 -552.023593 0.214E-03 0.514165 0.125E-02 0.017763 0.415E-04 11493.6315 262 -552.023589 0.213E-03 0.514142 0.124E-02 0.017763 0.414E-04 11498.7822 263 -552.023602 0.213E-03 0.514206 0.124E-02 0.017765 0.413E-04 11521.8955 264 -552.023582 0.213E-03 0.514079 0.124E-02 0.017762 0.413E-04 11547.1836 265 -552.023577 0.212E-03 0.514041 0.124E-02 0.017761 0.411E-04 11554.3475 266 -552.023566 0.212E-03 0.513982 0.123E-02 0.017759 0.410E-04 11579.4118 267 -552.023554 0.211E-03 0.513923 0.123E-02 0.017757 0.409E-04 11591.8852 268 -552.023548 0.211E-03 0.513866 0.123E-02 0.017756 0.408E-04 11607.9947 269 -552.023547 0.210E-03 0.513893 0.122E-02 0.017755 0.407E-04 11620.5116 270 -552.023559 0.209E-03 0.513947 0.122E-02 0.017758 0.406E-04 11636.6707 271 -552.023542 0.208E-03 0.513882 0.121E-02 0.017753 0.404E-04 11658.0712 272 -552.023557 0.208E-03 0.513982 0.121E-02 0.017756 0.403E-04 11675.1889 274 -552.023531 0.207E-03 0.513819 0.121E-02 0.017752 0.402E-04 11686.3652 275 -552.023517 0.207E-03 0.513740 0.120E-02 0.017750 0.401E-04 11702.8188 276 -552.023534 0.207E-03 0.513864 0.121E-02 0.017752 0.401E-04 11722.1448 277 -552.023531 0.206E-03 0.513852 0.120E-02 0.017752 0.399E-04 11743.2912 278 -552.023554 0.207E-03 0.514009 0.121E-02 0.017755 0.399E-04 11760.4367 279 -552.023548 0.206E-03 0.513988 0.120E-02 0.017754 0.398E-04 11774.1802 280 -552.023556 0.205E-03 0.514035 0.120E-02 0.017755 0.397E-04 11780.7988 281 -552.023549 0.205E-03 0.514023 0.120E-02 0.017753 0.396E-04 11800.1134 282 -552.023563 0.204E-03 0.514133 0.120E-02 0.017755 0.395E-04 11805.1395 284 -552.023577 0.204E-03 0.514212 0.119E-02 0.017758 0.395E-04 11833.2273 286 -552.023570 0.203E-03 0.514249 0.118E-02 0.017754 0.393E-04 11846.3189 287 -552.023564 0.202E-03 0.514230 0.118E-02 0.017752 0.392E-04 11861.9386 288 -552.023570 0.202E-03 0.514261 0.118E-02 0.017754 0.391E-04 11883.0830 289 -552.023573 0.201E-03 0.514270 0.117E-02 0.017755 0.390E-04 11890.3313 290 -552.023560 0.201E-03 0.514196 0.117E-02 0.017752 0.389E-04 11918.3852 292 -552.023546 0.199E-03 0.514149 0.116E-02 0.017749 0.386E-04 11944.5696 293 -552.023547 0.199E-03 0.514152 0.116E-02 0.017749 0.385E-04 11959.6010 294 -552.023547 0.198E-03 0.514173 0.115E-02 0.017748 0.384E-04 11986.8910 296 -552.023533 0.197E-03 0.514121 0.115E-02 0.017745 0.382E-04 12004.8485 297 -552.023543 0.197E-03 0.514159 0.114E-02 0.017747 0.381E-04 12020.7151 298 -552.023531 0.196E-03 0.514114 0.114E-02 0.017745 0.381E-04 12032.5281 299 -552.023529 0.196E-03 0.514084 0.114E-02 0.017745 0.380E-04 12060.6454 300 -552.023535 0.195E-03 0.514098 0.113E-02 0.017746 0.379E-04 12071.0841 301 -552.023543 0.195E-03 0.514154 0.113E-02 0.017747 0.378E-04 12075.6994 302 -552.023538 0.194E-03 0.514132 0.113E-02 0.017746 0.377E-04 12090.2123 303 -552.023539 0.193E-03 0.514157 0.112E-02 0.017746 0.375E-04 12103.8662 305 -552.023541 0.192E-03 0.514209 0.112E-02 0.017745 0.373E-04 12120.0084 306 -552.023531 0.192E-03 0.514167 0.112E-02 0.017742 0.373E-04 12143.4217 307 -552.023531 0.191E-03 0.514156 0.111E-02 0.017743 0.372E-04 12165.5473 308 -552.023529 0.191E-03 0.514144 0.111E-02 0.017742 0.370E-04 12181.4340 310 -552.023489 0.189E-03 0.513822 0.111E-02 0.017738 0.367E-04 12205.2041 311 -552.023476 0.189E-03 0.513747 0.111E-02 0.017736 0.366E-04 12227.4491 312 -552.023492 0.189E-03 0.513833 0.111E-02 0.017739 0.366E-04 12242.1890 313 -552.023475 0.189E-03 0.513723 0.111E-02 0.017736 0.366E-04 12261.3265 314 -552.023488 0.189E-03 0.513802 0.111E-02 0.017738 0.366E-04 12269.7662 316 -552.023504 0.188E-03 0.513887 0.110E-02 0.017741 0.364E-04 12292.2721 317 -552.023504 0.188E-03 0.513889 0.110E-02 0.017741 0.363E-04 12317.5224 318 -552.023513 0.188E-03 0.513949 0.110E-02 0.017743 0.362E-04 12323.3696 319 -552.023526 0.187E-03 0.514022 0.110E-02 0.017745 0.361E-04 12334.0879 320 -552.023543 0.188E-03 0.514097 0.109E-02 0.017749 0.363E-04 12351.9302 322 -552.023546 0.187E-03 0.514116 0.109E-02 0.017749 0.361E-04 12379.3893 324 -552.023516 0.187E-03 0.513965 0.109E-02 0.017743 0.361E-04 12388.9965 325 -552.023509 0.186E-03 0.513914 0.108E-02 0.017742 0.360E-04 12406.8631 327 -552.023502 0.185E-03 0.513870 0.108E-02 0.017741 0.358E-04 12416.8222 328 -552.023497 0.185E-03 0.513839 0.108E-02 0.017740 0.357E-04 12431.4298 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.773971784714527E-002 ------- .. >>>>> [ RES MEM : 6.428047 GB ] [ VIRT MEM : 18.415951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19631.004234 s ] [ CPU TIME: 2483239.299289 s ] <<<<< .. * Number of generators 5242875 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.281708 GB ] [ VIRT MEM : 18.267498 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19631.143276 s ] [ CPU TIME: 2483239.438220 s ] <<<<< .. * Number of selectors 5242875 * pt2_n_tasks_max 525 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8699717145578088 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.93074596 # PT2 -0.09275058 0.00018460 # rPT2 -0.09113389 0.00018138 # # E+PT2 -552.02349654 0.00018460 # E+rPT2 -552.02187985 0.00018138 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 4.934130000898516E-003 E = -551.930745962929 Variance = 0.513838585239453 +/- 1.075353407865285E-003 PT norm = 0.133190532122765 +/- 1.340584193525688E-004 PT2 = -9.275057653386889E-002 +/- 1.845975356928779E-004 rPT2 = -9.113388709056862E-002 +/- 1.813799073139864E-004 E+PT2 = -552.023496539463 +/- 1.845975356928779E-004 E+rPT2 = -552.021879850020 +/- 1.813799073139864E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.46944401454 Vee = 404.039262900718 Vecp = 0.000000000000000E+000 T = 551.798784501812 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0969 -552.04497454 -0.1019 -552.04767301 -0.1063 -552.05206649 -0.1116 -552.05510858 -0.1244 -552.05355169 -0.1587 -552.04631472 -0.2080 -552.04441822 =========== =================== * Number of unique alpha determinants 473643 * Number of unique beta determinants 473543 .. >>>>> [ RES MEM : 7.033970 GB ] [ VIRT MEM : 20.051907 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19730.105573 s ] [ CPU TIME: 2493866.298538 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) 17.17376442253590 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.9307459629 0.004934 0.185E-02 1 -551.9386608472 0.005613 0.146E-03 2 -551.9387968078 0.005682 0.800E-05 3 -551.9388194983 0.005801 0.132E-05 4 -551.9388225211 0.005829 0.208E-06 5 -551.9388229901 0.005824 0.252E-07 6 -551.9388230549 0.005820 0.385E-08 7 -551.9388230642 0.005820 0.578E-09 8 -551.9388230657 0.005819 0.961E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 16.973858 GB ] [ VIRT MEM : 34.059727 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20408.053061 s ] [ CPU TIME: 2572693.044809 s ] <<<<< .. .. >>>>> [ RES MEM : 6.895676 GB ] [ VIRT MEM : 19.880020 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20408.899756 s ] [ CPU TIME: 2572701.659435 s ] <<<<< .. * Energy of state 1 -551.9388230656969 * S^2 of state 1 0.5819381524627597E-02 * Saved determinants 10485760 .. >>>>> [ RES MEM : 6.886604 GB ] [ VIRT MEM : 19.880020 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20466.439661 s ] [ CPU TIME: 2573309.563891 s ] <<<<< .. * Number of generators 10485748 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.636616 GB ] [ VIRT MEM : 18.839493 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20469.689801 s ] [ CPU TIME: 2573517.439606 s ] <<<<< .. * Number of selectors 10485748 * pt2_n_tasks_max 950 * PT2 Energy denominator -551.9388230656969 .. >>>>> [ RES MEM : 7.594116 GB ] [ VIRT MEM : 19.827621 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20473.378336 s ] [ CPU TIME: 2573901.070730 s ] <<<<< .. * Number of generators 10485748 * Number of comb teeth 100 .. >>>>> [ RES MEM : 7.453739 GB ] [ VIRT MEM : 19.677212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20473.612426 s ] [ CPU TIME: 2573901.304692 s ] <<<<< .. * Number of selectors 10485748 * pt2_n_tasks_max 950 * Number of tasks 12596007 * Number of fragmented tasks 34191 * Number of threads for PT2 128 * Memory (Gb) 48.28998576089739 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.027401 0.765E-03 0.499343 0.560E-02 0.016595 0.948E-04 352.8428 4 -552.025829 0.180E-02 0.490555 0.104E-01 0.016298 0.329E-03 411.0265 5 -552.025255 0.149E-02 0.489552 0.796E-02 0.016126 0.309E-03 460.9011 6 -552.024961 0.124E-02 0.488213 0.654E-02 0.016067 0.258E-03 502.4415 7 -552.025337 0.111E-02 0.491446 0.644E-02 0.016114 0.221E-03 555.0362 8 -552.025260 0.963E-03 0.491390 0.555E-02 0.016109 0.190E-03 606.0403 9 -552.025371 0.853E-03 0.491748 0.488E-02 0.016138 0.170E-03 659.2500 10 -552.025366 0.761E-03 0.490520 0.453E-02 0.016167 0.154E-03 664.0875 11 -552.025336 0.687E-03 0.491057 0.412E-02 0.016143 0.141E-03 698.7589 12 -552.025328 0.623E-03 0.490073 0.387E-02 0.016164 0.130E-03 730.4865 13 -552.025395 0.576E-03 0.490992 0.368E-02 0.016153 0.120E-03 767.2044 14 -552.025317 0.538E-03 0.490426 0.345E-02 0.016139 0.112E-03 805.1603 15 -552.025191 0.516E-03 0.489513 0.334E-02 0.016119 0.106E-03 845.8945 17 -552.024667 0.591E-03 0.486211 0.377E-02 0.016031 0.114E-03 861.1631 18 -552.024545 0.571E-03 0.486014 0.356E-02 0.015992 0.114E-03 897.4791 19 -552.024480 0.543E-03 0.485774 0.337E-02 0.015975 0.110E-03 958.8771 20 -552.024396 0.522E-03 0.485267 0.324E-02 0.015966 0.104E-03 985.0773 21 -552.024488 0.505E-03 0.486380 0.328E-02 0.015965 0.992E-04 991.9881 22 -552.024566 0.488E-03 0.486640 0.314E-02 0.015986 0.968E-04 1011.9516 23 -552.024462 0.477E-03 0.485841 0.310E-02 0.015970 0.938E-04 1029.4483 24 -552.024631 0.486E-03 0.486214 0.297E-02 0.016020 0.105E-03 1060.4611 25 -552.024391 0.526E-03 0.485012 0.310E-02 0.015971 0.112E-03 1081.0496 26 -552.024303 0.513E-03 0.484766 0.298E-02 0.015946 0.110E-03 1082.2378 27 -552.024469 0.521E-03 0.485837 0.307E-02 0.015972 0.110E-03 1124.3968 28 -552.024574 0.513E-03 0.486153 0.297E-02 0.016000 0.109E-03 1171.8516 29 -552.024785 0.538E-03 0.487889 0.336E-02 0.016023 0.108E-03 1196.6995 30 -552.024758 0.521E-03 0.487855 0.325E-02 0.016012 0.105E-03 1235.2936 31 -552.024829 0.508E-03 0.488480 0.320E-02 0.016016 0.101E-03 1248.6318 32 -552.024958 0.506E-03 0.488982 0.314E-02 0.016049 0.102E-03 1298.0403 33 -552.024821 0.510E-03 0.488100 0.317E-02 0.016026 0.102E-03 1302.7094 34 -552.024921 0.505E-03 0.488928 0.318E-02 0.016038 0.996E-04 1338.6928 35 -552.024978 0.493E-03 0.489302 0.311E-02 0.016047 0.971E-04 1365.2489 36 -552.025134 0.504E-03 0.490134 0.314E-02 0.016076 0.989E-04 1384.1673 37 -552.025154 0.488E-03 0.490191 0.304E-02 0.016081 0.955E-04 1408.1946 38 -552.025040 0.489E-03 0.489183 0.312E-02 0.016070 0.936E-04 1410.2290 39 -552.025012 0.477E-03 0.489033 0.305E-02 0.016063 0.914E-04 1426.9853 40 -552.024905 0.477E-03 0.488352 0.305E-02 0.016046 0.908E-04 1446.1273 41 -552.025035 0.483E-03 0.489117 0.307E-02 0.016068 0.912E-04 1489.9314 42 -552.025021 0.472E-03 0.488791 0.301E-02 0.016074 0.892E-04 1517.0374 43 -552.024973 0.462E-03 0.488311 0.296E-02 0.016072 0.872E-04 1554.4966 45 -552.024924 0.456E-03 0.488058 0.298E-02 0.016062 0.845E-04 1569.6721 46 -552.024934 0.446E-03 0.488117 0.291E-02 0.016063 0.826E-04 1583.5404 47 -552.024906 0.436E-03 0.488072 0.284E-02 0.016054 0.809E-04 1613.4097 48 -552.025006 0.439E-03 0.488573 0.283E-02 0.016075 0.818E-04 1621.7206 49 -552.024943 0.434E-03 0.488237 0.279E-02 0.016061 0.814E-04 1631.4248 50 -552.024934 0.426E-03 0.488158 0.273E-02 0.016059 0.798E-04 1669.3564 51 -552.025012 0.424E-03 0.488428 0.269E-02 0.016079 0.807E-04 1675.9214 52 -552.024999 0.416E-03 0.488275 0.264E-02 0.016080 0.791E-04 1687.6725 53 -552.025008 0.408E-03 0.488212 0.259E-02 0.016084 0.777E-04 1696.7805 54 -552.024998 0.401E-03 0.487987 0.255E-02 0.016086 0.763E-04 1718.7530 55 -552.024988 0.397E-03 0.487872 0.253E-02 0.016086 0.757E-04 1734.7609 56 -552.025053 0.395E-03 0.488256 0.251E-02 0.016097 0.751E-04 1743.8803 58 -552.025225 0.410E-03 0.489072 0.255E-02 0.016135 0.786E-04 1777.6286 61 -552.025344 0.398E-03 0.489898 0.248E-02 0.016152 0.757E-04 1788.8331 62 -552.025380 0.396E-03 0.490010 0.248E-02 0.016162 0.751E-04 1803.2880 63 -552.025329 0.393E-03 0.489716 0.245E-02 0.016153 0.745E-04 1826.9941 64 -552.025279 0.390E-03 0.489312 0.245E-02 0.016148 0.735E-04 1835.9361 65 -552.025281 0.384E-03 0.489527 0.242E-02 0.016143 0.725E-04 1840.1585 67 -552.025309 0.379E-03 0.489648 0.239E-02 0.016149 0.713E-04 1846.0393 68 -552.025362 0.378E-03 0.490074 0.240E-02 0.016155 0.704E-04 1855.8594 69 -552.025405 0.375E-03 0.490370 0.238E-02 0.016161 0.697E-04 1880.7384 71 -552.025390 0.364E-03 0.490295 0.232E-02 0.016158 0.677E-04 1901.5897 72 -552.025409 0.360E-03 0.490415 0.229E-02 0.016161 0.669E-04 1905.6705 73 -552.025380 0.355E-03 0.490305 0.225E-02 0.016154 0.665E-04 1911.7912 74 -552.025359 0.351E-03 0.490264 0.222E-02 0.016147 0.660E-04 1944.6005 75 -552.025381 0.347E-03 0.490439 0.220E-02 0.016149 0.651E-04 1949.0465 76 -552.025349 0.344E-03 0.490307 0.217E-02 0.016142 0.647E-04 1964.2972 77 -552.025342 0.339E-03 0.490317 0.214E-02 0.016139 0.639E-04 1985.1136 78 -552.025243 0.349E-03 0.489615 0.223E-02 0.016126 0.644E-04 2008.5537 79 -552.025285 0.347E-03 0.489802 0.221E-02 0.016135 0.643E-04 2010.7178 80 -552.025333 0.346E-03 0.490152 0.221E-02 0.016142 0.638E-04 2039.6479 81 -552.025331 0.342E-03 0.490089 0.218E-02 0.016143 0.630E-04 2052.0004 82 -552.025270 0.343E-03 0.489828 0.217E-02 0.016129 0.637E-04 2058.9982 83 -552.025254 0.339E-03 0.489630 0.215E-02 0.016130 0.630E-04 2062.5428 84 -552.025243 0.336E-03 0.489437 0.214E-02 0.016132 0.622E-04 2081.3209 85 -552.025273 0.334E-03 0.489525 0.212E-02 0.016140 0.620E-04 2094.4654 86 -552.025271 0.330E-03 0.489452 0.210E-02 0.016142 0.613E-04 2112.8939 87 -552.025253 0.327E-03 0.489241 0.208E-02 0.016142 0.606E-04 2133.7668 89 -552.025214 0.332E-03 0.488969 0.211E-02 0.016138 0.609E-04 2142.5499 90 -552.025249 0.330E-03 0.489194 0.210E-02 0.016142 0.604E-04 2147.3280 91 -552.025180 0.333E-03 0.488766 0.212E-02 0.016131 0.608E-04 2183.8256 92 -552.025188 0.330E-03 0.488852 0.210E-02 0.016131 0.602E-04 2190.3913 93 -552.025313 0.349E-03 0.489736 0.226E-02 0.016149 0.622E-04 2195.8701 94 -552.025339 0.347E-03 0.489928 0.224E-02 0.016152 0.616E-04 2205.1216 96 -552.025360 0.341E-03 0.490089 0.220E-02 0.016155 0.610E-04 2219.0310 97 -552.025369 0.337E-03 0.490221 0.218E-02 0.016154 0.604E-04 2240.2801 98 -552.025340 0.335E-03 0.490127 0.216E-02 0.016147 0.602E-04 2244.3212 99 -552.025320 0.330E-03 0.490083 0.214E-02 0.016140 0.590E-04 2248.9418 100 -552.025361 0.330E-03 0.490300 0.213E-02 0.016148 0.589E-04 2258.9670 101 -552.025328 0.328E-03 0.490050 0.212E-02 0.016145 0.584E-04 2264.0900 102 -552.025370 0.327E-03 0.490326 0.212E-02 0.016151 0.581E-04 2266.5452 103 -552.025355 0.325E-03 0.490201 0.210E-02 0.016149 0.576E-04 2293.5707 104 -552.025345 0.322E-03 0.490124 0.208E-02 0.016148 0.571E-04 2313.4293 105 -552.025280 0.325E-03 0.489732 0.210E-02 0.016136 0.577E-04 2336.0755 107 -552.025284 0.320E-03 0.489771 0.207E-02 0.016137 0.568E-04 2340.0413 108 -552.025267 0.318E-03 0.489656 0.205E-02 0.016134 0.563E-04 2346.5458 109 -552.025286 0.316E-03 0.489547 0.202E-02 0.016146 0.568E-04 2358.2018 110 -552.025277 0.313E-03 0.489460 0.200E-02 0.016145 0.563E-04 2364.0541 111 -552.025289 0.310E-03 0.489576 0.199E-02 0.016145 0.558E-04 2379.0514 112 -552.025290 0.308E-03 0.489526 0.197E-02 0.016148 0.553E-04 2392.0712 113 -552.025287 0.305E-03 0.489455 0.195E-02 0.016149 0.549E-04 2404.9220 114 -552.025270 0.303E-03 0.489329 0.194E-02 0.016147 0.544E-04 2418.3991 115 -552.025274 0.300E-03 0.489308 0.192E-02 0.016149 0.540E-04 2429.6862 117 -552.025221 0.299E-03 0.488991 0.191E-02 0.016140 0.538E-04 2437.6416 118 -552.025174 0.301E-03 0.488697 0.192E-02 0.016132 0.540E-04 2443.9655 119 -552.025161 0.298E-03 0.488612 0.190E-02 0.016130 0.536E-04 2447.2862 120 -552.025138 0.297E-03 0.488499 0.189E-02 0.016125 0.533E-04 2474.9014 121 -552.025085 0.292E-03 0.488000 0.188E-02 0.016121 0.525E-04 2485.1664 123 -552.025152 0.295E-03 0.488481 0.191E-02 0.016131 0.525E-04 2504.2938 124 -552.025200 0.297E-03 0.488741 0.191E-02 0.016139 0.528E-04 2519.3860 125 -552.025182 0.295E-03 0.488620 0.190E-02 0.016137 0.524E-04 2527.8914 126 -552.025188 0.292E-03 0.488608 0.188E-02 0.016139 0.521E-04 2568.8622 128 -552.025255 0.294E-03 0.489062 0.190E-02 0.016150 0.522E-04 2582.1432 131 -552.025187 0.296E-03 0.488644 0.191E-02 0.016138 0.522E-04 2587.9267 132 -552.025165 0.294E-03 0.488510 0.191E-02 0.016134 0.519E-04 2596.8841 134 -552.025139 0.291E-03 0.488375 0.188E-02 0.016128 0.513E-04 2608.8898 135 -552.025126 0.289E-03 0.488365 0.186E-02 0.016124 0.512E-04 2615.0206 136 -552.025154 0.288E-03 0.488488 0.185E-02 0.016130 0.512E-04 2622.8635 137 -552.025135 0.287E-03 0.488393 0.184E-02 0.016127 0.510E-04 2643.0565 138 -552.025166 0.287E-03 0.488586 0.184E-02 0.016132 0.509E-04 2651.6565 139 -552.025166 0.284E-03 0.488658 0.183E-02 0.016129 0.506E-04 2659.9418 140 -552.025185 0.283E-03 0.488762 0.182E-02 0.016132 0.503E-04 2667.8432 141 -552.025201 0.281E-03 0.488847 0.181E-02 0.016135 0.500E-04 2674.6602 142 -552.025166 0.282E-03 0.488642 0.181E-02 0.016130 0.500E-04 2683.9118 143 -552.025148 0.280E-03 0.488571 0.180E-02 0.016126 0.498E-04 2703.5957 144 -552.025138 0.278E-03 0.488486 0.178E-02 0.016125 0.495E-04 2709.7744 145 -552.025152 0.275E-03 0.488630 0.176E-02 0.016124 0.489E-04 2715.7202 146 -552.025133 0.274E-03 0.488584 0.175E-02 0.016119 0.488E-04 2734.8548 147 -552.025177 0.275E-03 0.488786 0.175E-02 0.016128 0.494E-04 2747.8909 149 -552.025143 0.273E-03 0.488672 0.172E-02 0.016120 0.492E-04 2758.5247 150 -552.025180 0.273E-03 0.488835 0.172E-02 0.016129 0.496E-04 2760.3770 151 -552.025153 0.273E-03 0.488676 0.172E-02 0.016124 0.495E-04 2766.1892 152 -552.025109 0.275E-03 0.488386 0.173E-02 0.016117 0.497E-04 2783.6464 153 -552.025104 0.273E-03 0.488337 0.172E-02 0.016117 0.493E-04 2805.0675 154 -552.025129 0.272E-03 0.488493 0.172E-02 0.016120 0.491E-04 2820.1137 155 -552.025131 0.271E-03 0.488516 0.170E-02 0.016122 0.488E-04 2831.0016 156 -552.025114 0.269E-03 0.488425 0.170E-02 0.016118 0.486E-04 2835.4010 157 -552.025136 0.269E-03 0.488606 0.169E-02 0.016120 0.483E-04 2860.0995 158 -552.025117 0.268E-03 0.488506 0.169E-02 0.016116 0.482E-04 2861.1739 160 -552.025047 0.265E-03 0.488234 0.167E-02 0.016099 0.475E-04 2872.5252 161 -552.025042 0.263E-03 0.488231 0.166E-02 0.016097 0.472E-04 2879.1258 162 -552.025058 0.262E-03 0.488360 0.165E-02 0.016099 0.470E-04 2882.7469 163 -552.025073 0.261E-03 0.488434 0.165E-02 0.016102 0.468E-04 2902.0713 164 -552.025086 0.259E-03 0.488487 0.164E-02 0.016105 0.466E-04 2906.4247 165 -552.025078 0.258E-03 0.488419 0.163E-02 0.016104 0.463E-04 2916.1699 167 -552.025057 0.258E-03 0.488304 0.163E-02 0.016100 0.462E-04 2918.5371 168 -552.025050 0.257E-03 0.488246 0.162E-02 0.016099 0.459E-04 2929.5908 169 -552.025036 0.256E-03 0.488092 0.162E-02 0.016099 0.456E-04 2942.5937 170 -552.025040 0.255E-03 0.487988 0.161E-02 0.016104 0.455E-04 2973.5611 172 -552.025024 0.253E-03 0.487936 0.160E-02 0.016100 0.452E-04 2981.0421 173 -552.025018 0.251E-03 0.487908 0.159E-02 0.016098 0.449E-04 2990.9779 174 -552.025022 0.250E-03 0.487998 0.159E-02 0.016097 0.447E-04 2999.5549 175 -552.025038 0.249E-03 0.488092 0.158E-02 0.016099 0.445E-04 3015.4096 176 -552.025037 0.248E-03 0.488086 0.157E-02 0.016100 0.443E-04 3022.6327 177 -552.025063 0.248E-03 0.488234 0.157E-02 0.016104 0.443E-04 3028.8735 178 -552.025052 0.247E-03 0.488212 0.156E-02 0.016101 0.441E-04 3029.9278 179 -552.025034 0.246E-03 0.488130 0.155E-02 0.016097 0.441E-04 3031.8678 180 -552.025015 0.245E-03 0.488075 0.154E-02 0.016092 0.441E-04 3037.3661 181 -552.025023 0.243E-03 0.488108 0.153E-02 0.016094 0.439E-04 3053.8836 182 -552.025058 0.244E-03 0.488258 0.153E-02 0.016102 0.444E-04 3074.4866 185 -552.025066 0.244E-03 0.488275 0.152E-02 0.016104 0.444E-04 3076.5332 186 -552.025047 0.243E-03 0.488173 0.151E-02 0.016100 0.443E-04 3088.5895 187 -552.025056 0.242E-03 0.488255 0.151E-02 0.016101 0.441E-04 3108.8706 189 -552.025037 0.241E-03 0.488012 0.149E-02 0.016103 0.444E-04 3110.8390 191 -552.025116 0.246E-03 0.488405 0.150E-02 0.016118 0.455E-04 3119.6174 192 -552.025094 0.245E-03 0.488269 0.150E-02 0.016115 0.454E-04 3124.4117 193 -552.025122 0.246E-03 0.488429 0.150E-02 0.016119 0.454E-04 3137.2529 194 -552.025110 0.245E-03 0.488363 0.149E-02 0.016117 0.452E-04 3163.5792 198 -552.025022 0.244E-03 0.487910 0.148E-02 0.016100 0.451E-04 3186.9135 201 -552.025074 0.243E-03 0.488277 0.148E-02 0.016107 0.449E-04 3188.2656 202 -552.025069 0.242E-03 0.488219 0.147E-02 0.016107 0.447E-04 3195.4978 203 -552.025083 0.241E-03 0.488287 0.147E-02 0.016110 0.446E-04 3204.1728 205 -552.025090 0.239E-03 0.488311 0.145E-02 0.016112 0.444E-04 3206.0352 206 -552.025061 0.239E-03 0.488166 0.145E-02 0.016106 0.445E-04 3224.9155 207 -552.025076 0.241E-03 0.488314 0.146E-02 0.016107 0.448E-04 3227.6787 208 -552.025083 0.240E-03 0.488337 0.145E-02 0.016109 0.447E-04 3232.5370 210 -552.025066 0.238E-03 0.488272 0.144E-02 0.016105 0.443E-04 3238.4601 211 -552.025100 0.240E-03 0.488441 0.144E-02 0.016113 0.447E-04 3240.8595 213 -552.025082 0.238E-03 0.488345 0.143E-02 0.016109 0.445E-04 3253.2354 214 -552.025080 0.237E-03 0.488351 0.143E-02 0.016108 0.443E-04 3257.6792 215 -552.025099 0.237E-03 0.488440 0.142E-02 0.016112 0.443E-04 3270.5840 216 -552.025112 0.236E-03 0.488540 0.142E-02 0.016113 0.441E-04 3274.4951 217 -552.025122 0.235E-03 0.488522 0.141E-02 0.016117 0.441E-04 3281.6081 218 -552.025167 0.238E-03 0.488755 0.143E-02 0.016127 0.448E-04 3291.0001 219 -552.025166 0.237E-03 0.488755 0.142E-02 0.016126 0.446E-04 3295.3098 220 -552.025170 0.236E-03 0.488787 0.141E-02 0.016127 0.444E-04 3299.3541 221 -552.025168 0.235E-03 0.488752 0.141E-02 0.016127 0.442E-04 3305.9421 222 -552.025174 0.234E-03 0.488798 0.140E-02 0.016127 0.440E-04 3332.1515 223 -552.025151 0.234E-03 0.488655 0.140E-02 0.016123 0.440E-04 3333.7983 228 -552.025174 0.234E-03 0.488775 0.140E-02 0.016128 0.440E-04 3347.7833 229 -552.025167 0.233E-03 0.488705 0.139E-02 0.016127 0.438E-04 3361.0928 231 -552.025179 0.231E-03 0.488778 0.138E-02 0.016129 0.435E-04 3373.0615 233 -552.025194 0.230E-03 0.488863 0.137E-02 0.016131 0.432E-04 3378.2532 235 -552.025226 0.229E-03 0.489039 0.137E-02 0.016137 0.430E-04 3381.5325 236 -552.025238 0.228E-03 0.489123 0.137E-02 0.016139 0.429E-04 3386.6482 237 -552.025269 0.230E-03 0.489308 0.137E-02 0.016144 0.430E-04 3409.5505 242 -552.025231 0.227E-03 0.489114 0.136E-02 0.016136 0.425E-04 3413.4547 244 -552.025218 0.226E-03 0.489026 0.135E-02 0.016134 0.422E-04 3425.0731 247 -552.025243 0.223E-03 0.489133 0.134E-02 0.016140 0.418E-04 3427.2766 248 -552.025237 0.223E-03 0.489087 0.133E-02 0.016139 0.417E-04 3438.7561 250 -552.025212 0.222E-03 0.488915 0.133E-02 0.016135 0.415E-04 3452.1181 252 -552.025202 0.221E-03 0.488874 0.132E-02 0.016133 0.414E-04 3455.3999 253 -552.025192 0.220E-03 0.488822 0.132E-02 0.016131 0.412E-04 3459.4603 254 -552.025198 0.219E-03 0.488833 0.131E-02 0.016133 0.411E-04 3473.1816 257 -552.025208 0.218E-03 0.488835 0.129E-02 0.016136 0.409E-04 3494.8512 258 -552.025233 0.218E-03 0.488983 0.130E-02 0.016141 0.410E-04 3499.9255 259 -552.025221 0.218E-03 0.488890 0.129E-02 0.016140 0.409E-04 3507.1862 263 -552.025237 0.216E-03 0.488958 0.128E-02 0.016143 0.407E-04 3522.5023 265 -552.025254 0.215E-03 0.489035 0.127E-02 0.016147 0.406E-04 3530.2210 266 -552.025253 0.214E-03 0.489060 0.127E-02 0.016146 0.404E-04 3534.2626 267 -552.025262 0.214E-03 0.489123 0.127E-02 0.016148 0.403E-04 3537.6791 268 -552.025279 0.214E-03 0.489206 0.126E-02 0.016152 0.403E-04 3549.0816 269 -552.025272 0.213E-03 0.489186 0.126E-02 0.016150 0.402E-04 3553.9528 270 -552.025282 0.212E-03 0.489284 0.126E-02 0.016151 0.401E-04 3562.3523 272 -552.025283 0.211E-03 0.489277 0.125E-02 0.016151 0.398E-04 3568.2521 274 -552.025249 0.208E-03 0.489051 0.124E-02 0.016146 0.391E-04 3577.7560 275 -552.025248 0.207E-03 0.489055 0.123E-02 0.016145 0.390E-04 3591.9402 277 -552.025215 0.207E-03 0.488839 0.123E-02 0.016140 0.389E-04 3594.3960 279 -552.025179 0.207E-03 0.488643 0.123E-02 0.016133 0.389E-04 3596.1590 280 -552.025184 0.207E-03 0.488693 0.123E-02 0.016133 0.388E-04 3600.5307 281 -552.025175 0.206E-03 0.488651 0.123E-02 0.016131 0.387E-04 3606.4373 282 -552.025179 0.205E-03 0.488705 0.122E-02 0.016131 0.385E-04 3615.5026 283 -552.025169 0.205E-03 0.488660 0.122E-02 0.016129 0.385E-04 3629.8343 286 -552.025179 0.203E-03 0.488714 0.121E-02 0.016131 0.381E-04 3636.5847 289 -552.025172 0.202E-03 0.488742 0.120E-02 0.016128 0.380E-04 3648.4151 291 -552.025182 0.201E-03 0.488783 0.119E-02 0.016131 0.378E-04 3656.3677 293 -552.025170 0.199E-03 0.488733 0.119E-02 0.016128 0.376E-04 3659.0269 294 -552.025150 0.200E-03 0.488591 0.119E-02 0.016125 0.376E-04 3668.1567 295 -552.025151 0.196E-03 0.488571 0.117E-02 0.016127 0.369E-04 3669.3965 296 -552.025147 0.195E-03 0.488578 0.117E-02 0.016125 0.368E-04 3686.1705 299 -552.025168 0.195E-03 0.488714 0.117E-02 0.016129 0.368E-04 3704.8590 304 -552.025172 0.195E-03 0.488728 0.116E-02 0.016130 0.368E-04 3715.9373 306 -552.025173 0.194E-03 0.488674 0.115E-02 0.016132 0.366E-04 3737.6341 310 -552.025175 0.192E-03 0.488675 0.114E-02 0.016132 0.362E-04 3743.8796 311 -552.025187 0.191E-03 0.488740 0.114E-02 0.016134 0.362E-04 3756.5729 312 -552.025186 0.191E-03 0.488731 0.114E-02 0.016134 0.361E-04 3777.8224 316 -552.025205 0.190E-03 0.488802 0.113E-02 0.016138 0.360E-04 3784.3079 317 -552.025214 0.190E-03 0.488859 0.113E-02 0.016140 0.360E-04 3791.0326 322 -552.025223 0.188E-03 0.488945 0.112E-02 0.016141 0.357E-04 3799.5393 325 -552.025209 0.188E-03 0.488858 0.112E-02 0.016138 0.355E-04 3816.7925 329 -552.025168 0.188E-03 0.488663 0.111E-02 0.016130 0.356E-04 3823.1870 330 -552.025187 0.188E-03 0.488794 0.112E-02 0.016132 0.356E-04 3834.2076 332 -552.025160 0.188E-03 0.488634 0.112E-02 0.016128 0.356E-04 3835.4822 333 -552.025164 0.188E-03 0.488661 0.111E-02 0.016128 0.355E-04 3837.2898 335 -552.025174 0.189E-03 0.488688 0.112E-02 0.016132 0.356E-04 3852.5575 340 -552.025152 0.187E-03 0.488554 0.111E-02 0.016127 0.353E-04 3867.8900 344 -552.025143 0.185E-03 0.488525 0.109E-02 0.016125 0.350E-04 3880.1433 346 -552.025145 0.184E-03 0.488517 0.109E-02 0.016126 0.348E-04 3881.7956 348 -552.025141 0.183E-03 0.488495 0.108E-02 0.016125 0.346E-04 3890.8060 349 -552.025125 0.183E-03 0.488386 0.109E-02 0.016123 0.346E-04 3896.5118 350 -552.025133 0.183E-03 0.488406 0.108E-02 0.016125 0.346E-04 3899.1097 351 -552.025124 0.183E-03 0.488358 0.108E-02 0.016123 0.345E-04 3920.4912 357 -552.025141 0.181E-03 0.488595 0.107E-02 0.016123 0.343E-04 3936.6360 360 -552.025135 0.181E-03 0.488564 0.107E-02 0.016121 0.342E-04 3943.1365 361 -552.025141 0.181E-03 0.488558 0.107E-02 0.016124 0.342E-04 3954.8130 364 -552.025151 0.180E-03 0.488619 0.106E-02 0.016125 0.340E-04 3961.8374 365 -552.025139 0.180E-03 0.488547 0.106E-02 0.016123 0.339E-04 3977.6029 370 -552.025119 0.178E-03 0.488424 0.105E-02 0.016120 0.336E-04 3983.3171 371 -552.025140 0.178E-03 0.488534 0.106E-02 0.016124 0.337E-04 3993.2759 373 -552.025137 0.177E-03 0.488541 0.105E-02 0.016122 0.335E-04 4005.6696 375 -552.025135 0.177E-03 0.488543 0.105E-02 0.016122 0.334E-04 4008.3386 378 -552.025111 0.176E-03 0.488415 0.104E-02 0.016118 0.332E-04 4019.9645 379 -552.025111 0.175E-03 0.488419 0.104E-02 0.016117 0.331E-04 4040.7473 383 -552.025108 0.175E-03 0.488428 0.103E-02 0.016116 0.330E-04 4043.9043 385 -552.025116 0.175E-03 0.488455 0.103E-02 0.016118 0.331E-04 4053.0482 386 -552.025116 0.174E-03 0.488459 0.103E-02 0.016118 0.330E-04 4064.8193 387 -552.025103 0.175E-03 0.488372 0.103E-02 0.016116 0.330E-04 4073.5800 389 -552.025089 0.174E-03 0.488294 0.103E-02 0.016114 0.329E-04 4083.8244 393 -552.025070 0.173E-03 0.488191 0.102E-02 0.016110 0.326E-04 4091.5924 394 -552.025072 0.172E-03 0.488206 0.102E-02 0.016110 0.325E-04 4096.0957 395 -552.025060 0.172E-03 0.488144 0.102E-02 0.016108 0.325E-04 4116.9018 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.610705037280236E-002 ------- .. >>>>> [ RES MEM : 9.088741 GB ] [ VIRT MEM : 21.053493 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24633.933112 s ] [ CPU TIME: 3054672.469783 s ] <<<<< .. * Number of generators 10485748 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 9.054543 GB ] [ VIRT MEM : 21.017982 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24634.206115 s ] [ CPU TIME: 3054672.742660 s ] <<<<< .. * Number of selectors 10485748 * pt2_n_tasks_max 950 Using 1/c_max^2 weight in selection # Total weight 1.000000 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.93882307 # PT2 -0.08623548 0.00017094 # rPT2 -0.08486850 0.00016823 # # E+PT2 -552.02505855 0.00017094 # E+rPT2 -552.02369157 0.00016823 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 5.819381524627597E-003 E = -551.938823065697 Variance = 0.488158042174432 +/- 1.010173330278492E-003 PT norm = 0.126913554724475 +/- 1.271132284753849E-004 PT2 = -8.623548279188126E-002 +/- 1.709395700279939E-004 rPT2 = -8.486850156215538E-002 +/- 1.682298828310240E-004 E+PT2 = -552.025058548489 +/- 1.709395700279939E-004 E+rPT2 = -552.023691567259 +/- 1.682298828310240E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.47982856370 Vee = 404.023851297415 Vecp = 0.000000000000000E+000 T = 551.816503551517 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0911 -552.04823239 -0.0969 -552.04677178 -0.1019 -552.04761507 -0.1063 -552.05022079 -0.1116 -552.05262550 -0.1244 -552.05242731 -0.1587 -552.04688093 =========== =================== Wall time: 6:50:46