Date: 16/11/2020 09:14:57 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : tetrazine Task server running : tcp://172.28.1.42:41279 * mo_num 94 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056424 s ] [ CPU TIME: 3.522682 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.076132 s ] [ CPU TIME: 4.723505 s ] <<<<< .. * N_int 2 MO map initialized: 9970345 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.079107 s ] [ CPU TIME: 4.908638 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.080780 s ] [ CPU TIME: 5.012910 s ] <<<<< .. AO map initialized : 12753775 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011364 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.087111 s ] [ CPU TIME: 5.400740 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011398 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.090412 s ] [ CPU TIME: 5.613904 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011436 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.103819 s ] [ CPU TIME: 6.498103 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011478 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.107998 s ] [ CPU TIME: 6.755868 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011658 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.117509 s ] [ CPU TIME: 7.403438 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.011658 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.118744 s ] [ CPU TIME: 7.489058 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.013130 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.241024 s ] [ CPU TIME: 14.890796 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.013268 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.244485 s ] [ CPU TIME: 15.124773 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.013287 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.248128 s ] [ CPU TIME: 15.371212 s ] <<<<< .. .. >>>>> [ RES MEM : 0.013290 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.250966 s ] [ CPU TIME: 15.564117 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 1.260543 C 6.000000 0.000000 0.000000 -1.260543 N 7.000000 1.194211 0.000000 0.661330 N 7.000000 -1.194211 0.000000 0.661330 N 7.000000 1.194211 0.000000 -0.661330 N 7.000000 -1.194211 0.000000 -0.661330 H 1.000000 0.000000 0.000000 2.338174 H 1.000000 0.000000 0.000000 -2.338174 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 73.3387241363525 MB Number of AO integrals : 6519315 cpu time : 319.750677000000 s wall time : 4.98733305931091 s ( x 64.1125573923830 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.096508 GB ] [ VIRT MEM : 5.146412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.139615 s ] [ CPU TIME: 327.662903 s ] <<<<< .. Buffers : 29.37022 MB / core 9.000000 % in 3.37966799736023 s 97.9205665588379 MB Molecular integrals provided: Size of MO map 99.0328941345215 MB Number of MO integrals: 5095604 cpu time : 284.394399000000 s wall time : 4.37517309188843 s ( x 65.0018623325480 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.601154 GB ] [ VIRT MEM : 5.718864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.505005 s ] [ CPU TIME: 613.253562 s ] <<<<< .. * mo_label Canonical .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.601154 GB ] [ VIRT MEM : 5.718864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.520608 s ] [ CPU TIME: 614.327621 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.601871 GB ] [ VIRT MEM : 5.718864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.555116 s ] [ CPU TIME: 616.704605 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.601871 GB ] [ VIRT MEM : 5.718864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.555930 s ] [ CPU TIME: 616.761128 s ] <<<<< .. .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.604889 GB ] [ VIRT MEM : 5.721851 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.584799 s ] [ CPU TIME: 618.754112 s ] <<<<< .. .. >>>>> [ RES MEM : 0.605183 GB ] [ VIRT MEM : 5.721851 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.670299 s ] [ CPU TIME: 624.620551 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 0.605183 GB ] [ VIRT MEM : 5.721851 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.671108 s ] [ CPU TIME: 624.676926 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 0.605183 GB ] [ VIRT MEM : 5.724838 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.672377 s ] [ CPU TIME: 624.761106 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 0.618343 GB ] [ VIRT MEM : 5.748299 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.674886 s ] [ CPU TIME: 624.931396 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 0.618343 GB ] [ VIRT MEM : 5.748299 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.675689 s ] [ CPU TIME: 624.987194 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.618343 GB ] [ VIRT MEM : 5.748299 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.691352 s ] [ CPU TIME: 626.065822 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.618343 GB ] [ VIRT MEM : 5.748299 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.692216 s ] [ CPU TIME: 626.125914 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.312462 GB ] [ VIRT MEM : 7.635696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.218691 s ] [ CPU TIME: 656.327537 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.312462 GB ] [ VIRT MEM : 7.635696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.240941 s ] [ CPU TIME: 656.736111 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.315643 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.264870 s ] [ CPU TIME: 658.259903 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.315643 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.266202 s ] [ CPU TIME: 658.349547 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.316185 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.326907 s ] [ CPU TIME: 661.413703 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.316345 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.341775 s ] [ CPU TIME: 662.408115 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.316345 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.367215 s ] [ CPU TIME: 664.119832 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.316345 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.368035 s ] [ CPU TIME: 664.176047 s ] <<<<< .. .. >>>>> [ RES MEM : 1.316345 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.382577 s ] [ CPU TIME: 665.162541 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.316345 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.383407 s ] [ CPU TIME: 665.219936 s ] <<<<< .. .. >>>>> [ RES MEM : 1.316345 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.383764 s ] [ CPU TIME: 665.244293 s ] <<<<< .. * Nuclear repulsion energy 212.8576748109533 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.316345 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.439347 s ] [ CPU TIME: 669.014781 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.321976 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.449699 s ] [ CPU TIME: 669.723691 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.321976 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.450477 s ] [ CPU TIME: 669.777170 s ] <<<<< .. * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.321976 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.461049 s ] [ CPU TIME: 670.494623 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.322201 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.500084 s ] [ CPU TIME: 673.142958 s ] <<<<< .. * Energy of state 1 -294.6157430742468 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.322426 GB ] [ VIRT MEM : 7.706665 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.592754 s ] [ CPU TIME: 679.435444 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.322426 GB ] [ VIRT MEM : 7.706665 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.593650 s ] [ CPU TIME: 679.497218 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.322605 GB ] [ VIRT MEM : 7.713562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.595466 s ] [ CPU TIME: 679.614970 s ] <<<<< .. .. >>>>> [ RES MEM : 1.322605 GB ] [ VIRT MEM : 7.713562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.595896 s ] [ CPU TIME: 679.644541 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 1.322605 GB ] [ VIRT MEM : 7.713562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.596274 s ] [ CPU TIME: 679.670676 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 6 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.6157430742468 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of virtual MOs 0 * Number of active MOs 88 Active MOs: 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.325115 GB ] [ VIRT MEM : 7.721302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.634771 s ] [ CPU TIME: 681.644582 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.325378 GB ] [ VIRT MEM : 7.721302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.154721 s ] [ CPU TIME: 693.846854 s ] <<<<< .. .. >>>>> [ RES MEM : 1.325562 GB ] [ VIRT MEM : 7.721302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.161471 s ] [ CPU TIME: 694.295202 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 5 * Number of unique beta determinants 4 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.325619 GB ] [ VIRT MEM : 7.721306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.205051 s ] [ CPU TIME: 697.252349 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1380706396074094E-10 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.61574307 # PT2 -1.12047969 0.00000000 # rPT2 -0.71223770 0.00000000 # # E+PT2 -295.73622277 0.00000000 # E+rPT2 -295.32798077 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -294.615743074247 Variance = 3.04072919407890 PT norm = 0.757087993909418 PT2 = -1.12047969168284 rPT2 = -0.712237698814592 E+PT2 = -295.736222765930 +/- 0.000000000000000E+000 E+rPT2 = -295.327980773061 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.325619 GB ] [ VIRT MEM : 7.721306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.207631 s ] [ CPU TIME: 697.427347 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 212.857674810953 Ven = -1114.83469281548 Vee = 313.177842539249 Vecp = 0.000000000000000E+000 T = 294.183432391036 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.325653 GB ] [ VIRT MEM : 7.721306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.227579 s ] [ CPU TIME: 698.768297 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.325653 GB ] [ VIRT MEM : 7.721306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.239041 s ] [ CPU TIME: 699.531381 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.325653 GB ] [ VIRT MEM : 7.721306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.242263 s ] [ CPU TIME: 699.744735 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.325890 GB ] [ VIRT MEM : 7.721306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.266960 s ] [ CPU TIME: 701.409399 s ] <<<<< .. * Energy of state 1 -294.6469904388530 * S^2 of state 1 0.1379590516782452E-01 * Saved determinants 5 -------------------------------------------------------------------------------- * Number of unique beta determinants 4 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.326061 GB ] [ VIRT MEM : 7.721306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.318861 s ] [ CPU TIME: 704.936860 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 1.326061 GB ] [ VIRT MEM : 7.721306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.319244 s ] [ CPU TIME: 704.963465 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.6469904388530 .. >>>>> [ RES MEM : 1.330086 GB ] [ VIRT MEM : 7.724293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.326403 s ] [ CPU TIME: 705.455620 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 1.330086 GB ] [ VIRT MEM : 7.724293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.326802 s ] [ CPU TIME: 705.483176 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 5 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4830987565219403E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 4 -295.6829188379 0.00 2.9847886660 0.4601987959 0.3527 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.333183 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.698812 s ] [ CPU TIME: 720.275365 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 1.333183 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.699194 s ] [ CPU TIME: 720.302304 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4218678845593156E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.64699044 # PT2 -1.03592840 0.00000000 # rPT2 -0.70944340 0.00000000 # # E+PT2 -295.68291884 0.00000000 # E+rPT2 -295.35643384 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 1.379590516782452E-002 E = -294.646990438853 Variance = 2.98478866598547 PT norm = 0.678379536767263 PT2 = -1.03592839906070 rPT2 = -0.709443400423409 E+PT2 = -295.682918837914 +/- 0.000000000000000E+000 E+rPT2 = -295.356433839276 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1114.82137340101 Vee = 313.105146349115 Vecp = 0.000000000000000E+000 T = 294.211561802091 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7122 -302.58037245 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.333324 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.797313 s ] [ CPU TIME: 726.919480 s ] <<<<< .. * Energy of state 1 -294.6675720366275 * S^2 of state 1 0.2281697083792343E-01 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 8 * Number of unique alpha determinants 8 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.333492 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.848365 s ] [ CPU TIME: 730.384896 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.333492 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.848761 s ] [ CPU TIME: 730.412243 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.6675720366275 .. >>>>> [ RES MEM : 1.333492 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.853128 s ] [ CPU TIME: 730.712450 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.333492 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.853508 s ] [ CPU TIME: 730.738825 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 10 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4885139688849449E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 9 -295.6532539249 0.00 2.9427151025 0.4057808930 0.3396 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.333500 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.210577 s ] [ CPU TIME: 746.487304 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.333500 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.210970 s ] [ CPU TIME: 746.515487 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6883067593188734E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.66757204 # PT2 -0.98568189 0.00000000 # rPT2 -0.70116324 0.00000000 # # E+PT2 -295.65325392 0.00000000 # E+rPT2 -295.36873528 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 2.281697083792343E-002 E = -294.667572036627 Variance = 2.94271510250357 PT norm = 0.637009335098455 PT2 = -0.985681888291894 rPT2 = -0.701163241866660 E+PT2 = -295.653253924919 +/- 0.000000000000000E+000 E+rPT2 = -295.368735278494 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1114.79452180307 Vee = 313.039498960629 Vecp = 0.000000000000000E+000 T = 294.229775994857 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7094 -296.41042028 -0.7122 -297.60068814 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.333542 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.255576 s ] [ CPU TIME: 749.612744 s ] <<<<< .. * Energy of state 1 -294.6852733996334 * S^2 of state 1 0.9788914271143971E-02 * Saved determinants 20 -------------------------------------------------------------------------------- * Number of unique beta determinants 11 * Number of unique alpha determinants 11 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.333637 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.326897 s ] [ CPU TIME: 754.595237 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 1.333637 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.327280 s ] [ CPU TIME: 754.622759 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.6852733996334 .. >>>>> [ RES MEM : 1.333637 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.331724 s ] [ CPU TIME: 754.936811 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 1.333637 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.332102 s ] [ CPU TIME: 754.963879 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 20 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4993443936109542E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 19 -295.6313202714 0.00 2.9017197883 0.3730364134 0.3910 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.333641 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.739970 s ] [ CPU TIME: 773.493071 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 1.333641 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.740357 s ] [ CPU TIME: 773.520391 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.9166234833854500E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.68527340 # PT2 -0.94604687 0.00000000 # rPT2 -0.68901805 0.00000000 # # E+PT2 -295.63132027 0.00000000 # E+rPT2 -295.37429145 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 9.788914271143971E-003 E = -294.685273399633 Variance = 2.90171978833504 PT norm = 0.610767069659997 PT2 = -0.946046871815489 rPT2 = -0.689018049773260 E+PT2 = -295.631320271449 +/- 0.000000000000000E+000 E+rPT2 = -295.374291449407 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1114.76770290609 Vee = 312.977792928814 Vecp = 0.000000000000000E+000 T = 294.246961766690 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7012 -295.68950277 -0.7094 -295.95675437 -0.7122 -296.51163676 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.334255 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.799616 s ] [ CPU TIME: 777.584595 s ] <<<<< .. * Energy of state 1 -294.6993431173770 * S^2 of state 1 0.1408293203646498E-01 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 19 * Number of unique alpha determinants 19 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.334309 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.870265 s ] [ CPU TIME: 782.525554 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 1.334309 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.870658 s ] [ CPU TIME: 782.553982 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.6993431173770 .. >>>>> [ RES MEM : 1.334309 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.874958 s ] [ CPU TIME: 782.862354 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 1.334309 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.875337 s ] [ CPU TIME: 782.889919 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 40 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5210052430629730E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 39 -295.6200501106 0.00 2.8726238150 0.3536420613 0.5616 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.334309 GB ] [ VIRT MEM : 7.726704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.455015 s ] [ CPU TIME: 812.700773 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 1.334309 GB ] [ VIRT MEM : 7.726704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.455394 s ] [ CPU TIME: 812.725112 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1094570569584557 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.69934312 # PT2 -0.92070699 0.00000000 # rPT2 -0.68017020 0.00000000 # # E+PT2 -295.62005011 0.00000000 # E+rPT2 -295.37951332 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 1.408293203646498E-002 E = -294.699343117377 Variance = 2.87262381499835 PT norm = 0.594678115679598 PT2 = -0.920706993191555 rPT2 = -0.680170201219174 E+PT2 = -295.620050110569 +/- 0.000000000000000E+000 E+rPT2 = -295.379513318596 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1114.86253023588 Vee = 313.016914641691 Vecp = 0.000000000000000E+000 T = 294.288597665856 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6890 -295.78093970 -0.7012 -295.72617393 -0.7094 -295.88240549 -0.7122 -296.25455056 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.335186 GB ] [ VIRT MEM : 7.738586 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.502721 s ] [ CPU TIME: 815.859012 s ] <<<<< .. * Energy of state 1 -294.7161487047682 * S^2 of state 1 0.2084428375902940E-01 * Saved determinants 80 -------------------------------------------------------------------------------- * Number of unique beta determinants 36 * Number of unique alpha determinants 36 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.335369 GB ] [ VIRT MEM : 7.738586 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.575005 s ] [ CPU TIME: 820.831308 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 1.335369 GB ] [ VIRT MEM : 7.738586 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.575388 s ] [ CPU TIME: 820.858724 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.7161487047682 .. >>>>> [ RES MEM : 1.335369 GB ] [ VIRT MEM : 7.738586 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.579897 s ] [ CPU TIME: 821.177579 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 1.335369 GB ] [ VIRT MEM : 7.738586 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.580292 s ] [ CPU TIME: 821.205794 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 80 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5643269419670105E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 77 -295.6064066701 0.00 2.8327801141 0.3328362151 0.8436 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.336021 GB ] [ VIRT MEM : 7.738586 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.441289 s ] [ CPU TIME: 873.442411 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 1.336021 GB ] [ VIRT MEM : 7.738586 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.441677 s ] [ CPU TIME: 873.469516 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1306772612422572 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.71614870 # PT2 -0.89025797 0.00000000 # rPT2 -0.66794251 0.00000000 # # E+PT2 -295.60640667 0.00000000 # E+rPT2 -295.38409121 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 2.084428375902940E-002 E = -294.716148704768 Variance = 2.83278011414236 PT norm = 0.576919591535236 PT2 = -0.890257965360334 rPT2 = -0.667942508821627 E+PT2 = -295.606406670129 +/- 0.000000000000000E+000 E+rPT2 = -295.384091213590 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1114.86637927381 Vee = 312.995126009992 Vecp = 0.000000000000000E+000 T = 294.297429748098 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6802 -295.63416053 -0.6890 -295.69125880 -0.7012 -295.69887192 -0.7094 -295.80480085 -0.7122 -296.06292146 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.337410 GB ] [ VIRT MEM : 7.738655 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.494112 s ] [ CPU TIME: 877.087188 s ] <<<<< .. * Energy of state 1 -294.7391722031275 * S^2 of state 1 0.2528387411164986E-01 * Saved determinants 160 -------------------------------------------------------------------------------- * Number of unique beta determinants 71 * Number of unique alpha determinants 71 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.337471 GB ] [ VIRT MEM : 7.738655 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.547733 s ] [ CPU TIME: 880.777917 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 1.337471 GB ] [ VIRT MEM : 7.738655 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.548113 s ] [ CPU TIME: 880.805670 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.7391722031275 .. >>>>> [ RES MEM : 1.337471 GB ] [ VIRT MEM : 7.738655 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.552784 s ] [ CPU TIME: 881.140518 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 1.337471 GB ] [ VIRT MEM : 7.738655 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.553161 s ] [ CPU TIME: 881.167783 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 160 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.6509703397750854E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 82 -295.5794620577 0.718E-02 2.7694620001 0.3017514013 1.0047 154 -295.5899078015 0.00 2.7789260821 0.3070897571 1.3789 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.337475 GB ] [ VIRT MEM : 7.738655 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.950645 s ] [ CPU TIME: 971.627162 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 1.337475 GB ] [ VIRT MEM : 7.738655 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.951028 s ] [ CPU TIME: 971.653343 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1594091134962848 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.73917220 # PT2 -0.85073560 0.00000000 # rPT2 -0.65086242 0.00000000 # # E+PT2 -295.58990780 0.00000000 # E+rPT2 -295.39003462 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 2.528387411164986E-002 E = -294.739172203127 Variance = 2.77892608213364 PT norm = 0.554156798308392 PT2 = -0.850735598323046 rPT2 = -0.650862416826770 E+PT2 = -295.589907801451 +/- 0.000000000000000E+000 E+rPT2 = -295.390034619954 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1114.86984951432 Vee = 312.960201825729 Vecp = 0.000000000000000E+000 T = 294.312800674511 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6679 -295.61651700 -0.6802 -295.62328459 -0.6890 -295.65239557 -0.7012 -295.66802714 -0.7094 -295.73923741 -0.7122 -295.91424566 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.345520 GB ] [ VIRT MEM : 7.744270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.048675 s ] [ CPU TIME: 978.481770 s ] <<<<< .. * Energy of state 1 -294.7696900870275 * S^2 of state 1 0.2710128383631172E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 129 * Number of unique alpha determinants 129 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.345680 GB ] [ VIRT MEM : 7.744270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.116500 s ] [ CPU TIME: 983.109857 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 1.345680 GB ] [ VIRT MEM : 7.744270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.116898 s ] [ CPU TIME: 983.138664 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.7696900870275 .. >>>>> [ RES MEM : 1.345680 GB ] [ VIRT MEM : 7.744270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.121325 s ] [ CPU TIME: 983.454707 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 1.345680 GB ] [ VIRT MEM : 7.744270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.121716 s ] [ CPU TIME: 983.482766 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 320 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8242571353912353E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 103 -295.5623148862 0.756E-02 2.6786032682 0.2741397068 1.0003 282 -295.5688263935 0.339E-02 2.6985367490 0.2758546315 2.0514 313 -295.5721539772 0.00 2.7081218813 0.2770089781 2.1709 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.345760 GB ] [ VIRT MEM : 7.744270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.367066 s ] [ CPU TIME: 1136.201357 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 1.345760 GB ] [ VIRT MEM : 7.744270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.367445 s ] [ CPU TIME: 1136.229039 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1967775527076718 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.76969009 # PT2 -0.80246389 0.00000000 # rPT2 -0.62839330 0.00000000 # # E+PT2 -295.57215398 0.00000000 # E+rPT2 -295.39808339 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 2.710128383631172E-002 E = -294.769690087027 Variance = 2.70812188127706 PT norm = 0.526316423942748 PT2 = -0.802463890136079 rPT2 = -0.628393303328658 E+PT2 = -295.572153977164 +/- 0.000000000000000E+000 E+rPT2 = -295.398083390356 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1115.10865779854 Vee = 313.057309749572 Vecp = 0.000000000000000E+000 T = 294.423983150991 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6509 -295.62318321 -0.6679 -295.62051779 -0.6802 -295.62260910 -0.6890 -295.63781336 -0.7012 -295.64965832 -0.7094 -295.69587774 -0.7122 -295.81223069 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.357105 GB ] [ VIRT MEM : 7.879612 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.701255 s ] [ CPU TIME: 1159.805723 s ] <<<<< .. * Energy of state 1 -294.8112513864805 * S^2 of state 1 0.3495477416654653E-01 * Saved determinants 640 -------------------------------------------------------------------------------- * Number of unique beta determinants 208 * Number of unique alpha determinants 208 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.354015 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.785142 s ] [ CPU TIME: 1165.336502 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 1.354015 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.785524 s ] [ CPU TIME: 1165.363853 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.8112513864805 .. >>>>> [ RES MEM : 1.354015 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.790710 s ] [ CPU TIME: 1165.730687 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 1.354015 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.791088 s ] [ CPU TIME: 1165.757625 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 640 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1170830726623535E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -295.4194934136 0.142 2.4893326300 0.1817986103 1.2752 300 -295.5448527479 0.424E-02 2.5943008296 0.2394431456 2.2923 493 -295.5491354162 0.328E-02 2.6006847282 0.2414277309 3.3359 625 -295.5538670982 0.00 2.6116065214 0.2434331488 3.8979 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.355095 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.706552 s ] [ CPU TIME: 1438.301462 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 1.355095 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.706943 s ] [ CPU TIME: 1438.329911 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2466239905302224 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.81125139 # PT2 -0.74261571 0.00000000 # rPT2 -0.59723011 0.00000000 # # E+PT2 -295.55386710 0.00000000 # E+rPT2 -295.40848149 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 3.495477416654653E-002 E = -294.811251386480 Variance = 2.61160652135414 PT norm = 0.493389449429722 PT2 = -0.742615711718868 rPT2 = -0.597230106363522 E+PT2 = -295.553867098199 +/- 0.000000000000000E+000 E+rPT2 = -295.408481492844 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1115.09967610102 Vee = 312.989535209812 Vecp = 0.000000000000000E+000 T = 294.441214693778 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6284 -295.60775694 -0.6509 -295.61360562 -0.6679 -295.61501987 -0.6802 -295.61718111 -0.6890 -295.62623359 -0.7012 -295.63471637 -0.7094 -295.66428069 =========== =================== * Number of unique alpha determinants 338 * Number of unique beta determinants 338 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.355156 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.753120 s ] [ CPU TIME: 1441.586352 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.355156 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.754105 s ] [ CPU TIME: 1441.656159 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.355156 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.755348 s ] [ CPU TIME: 1441.743584 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.355156 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.756128 s ] [ CPU TIME: 1441.798422 s ] <<<<< .. .. >>>>> [ RES MEM : 1.355156 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.756478 s ] [ CPU TIME: 1441.823647 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 72 * Memory(Gb) 0.2820622175931931E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -294.8114963059 0.035320 0.238E-01 2 -294.8621207919 0.047801 0.249E-02 3 -294.8629368534 0.046537 0.786E-04 4 -294.8630321758 0.047277 0.370E-05 5 -294.8630379076 0.047224 0.159E-06 6 -294.8630381453 0.047202 0.495E-08 7 -294.8630381530 0.047199 0.185E-09 8 -294.8630381532 0.047198 0.497E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.356712 GB ] [ VIRT MEM : 7.909332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.839080 s ] [ CPU TIME: 1447.668773 s ] <<<<< .. .. >>>>> [ RES MEM : 1.356712 GB ] [ VIRT MEM : 7.909332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.839472 s ] [ CPU TIME: 1447.697365 s ] <<<<< .. * Energy of state 1 -294.8630381532381 * S^2 of state 1 0.4719821122730349E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.356926 GB ] [ VIRT MEM : 7.909332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.966585 s ] [ CPU TIME: 1455.879471 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 1.356926 GB ] [ VIRT MEM : 7.909332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.966972 s ] [ CPU TIME: 1455.908103 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 67 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.8630381532381 .. >>>>> [ RES MEM : 1.356926 GB ] [ VIRT MEM : 7.909332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.976072 s ] [ CPU TIME: 1456.558875 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 1.356926 GB ] [ VIRT MEM : 7.909332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.976453 s ] [ CPU TIME: 1456.586663 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 67 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1864174604415893E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -295.5366750603 0.896E-03 2.4877736315 0.2083626035 2.1345 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.357925 GB ] [ VIRT MEM : 7.921894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.490479 s ] [ CPU TIME: 1627.799413 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 1.357925 GB ] [ VIRT MEM : 7.921894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.490900 s ] [ CPU TIME: 1627.829186 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 67 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3071873413314113 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.86303815 # PT2 -0.67402574 0.00073225 # rPT2 -0.55773510 0.00060591 # # E+PT2 -295.53706389 0.00073225 # E+rPT2 -295.42077325 0.00060591 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 4.719821122730349E-002 E = -294.863038153238 Variance = 2.48839695687094 PT norm = 0.456623643901530 PT2 = -0.674025736475468 rPT2 = -0.557735095514680 E+PT2 = -295.537063889714 +/- 7.322474099630456E-004 E+rPT2 = -295.420773248753 +/- 6.059116989681599E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1115.23809850715 Vee = 312.991704033603 Vecp = 0.000000000000000E+000 T = 294.525681509355 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5972 -295.59435324 -0.6284 -295.59974684 -0.6509 -295.60469804 -0.6679 -295.60723179 -0.6802 -295.60959829 -0.6890 -295.61567828 -0.7012 -295.62187045 =========== =================== * Number of unique alpha determinants 582 * Number of unique beta determinants 583 .. >>>>> [ RES MEM : 1.358059 GB ] [ VIRT MEM : 7.921894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.557532 s ] [ CPU TIME: 1632.486293 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 72 * Memory(Gb) 0.5241930484771729E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -294.8631980587 0.047195 0.266E-01 2 -294.9253786376 0.052063 0.232E-02 3 -294.9262790831 0.050037 0.775E-04 4 -294.9263797138 0.050448 0.221E-05 5 -294.9263835111 0.050412 0.985E-07 6 -294.9263836634 0.050406 0.346E-08 7 -294.9263836690 0.050407 0.115E-09 8 -294.9263836692 0.050407 0.415E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.361790 GB ] [ VIRT MEM : 7.921894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.601354 s ] [ CPU TIME: 1635.631837 s ] <<<<< .. .. >>>>> [ RES MEM : 1.361790 GB ] [ VIRT MEM : 7.921894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.601779 s ] [ CPU TIME: 1635.662530 s ] <<<<< .. * Energy of state 1 -294.9263836692250 * S^2 of state 1 0.5040677343758934E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.361824 GB ] [ VIRT MEM : 7.921894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.738430 s ] [ CPU TIME: 1643.641722 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 1.361824 GB ] [ VIRT MEM : 7.921894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.738840 s ] [ CPU TIME: 1643.671259 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 89 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.9263836692250 .. >>>>> [ RES MEM : 1.361824 GB ] [ VIRT MEM : 7.921894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.745741 s ] [ CPU TIME: 1644.165742 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 1.361824 GB ] [ VIRT MEM : 7.921894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.746126 s ] [ CPU TIME: 1644.193800 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 89 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3250534534454345E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -295.5210743347 0.559E-03 2.3287954108 0.1717142065 3.6124 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.387020 GB ] [ VIRT MEM : 7.949329 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.780931 s ] [ CPU TIME: 1922.476260 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 1.387020 GB ] [ VIRT MEM : 7.949329 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.781317 s ] [ CPU TIME: 1922.502644 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 89 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3797950424845313 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.92638367 # PT2 -0.59434218 0.00031861 # rPT2 -0.50727581 0.00027193 # # E+PT2 -295.52072585 0.00031861 # E+rPT2 -295.43365948 0.00027193 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 5.040677343758934E-002 E = -294.926383669225 Variance = 2.32737863295855 PT norm = 0.414288748986849 PT2 = -0.594342176189872 rPT2 = -0.507275807911474 E+PT2 = -295.520725845415 +/- 3.186058978890707E-004 E+rPT2 = -295.433659477136 +/- 2.719326858025412E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1115.22954985529 Vee = 312.888088550999 Vecp = 0.000000000000000E+000 T = 294.557402824108 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5577 -295.56320692 -0.5972 -295.57544093 -0.6284 -295.58333913 -0.6509 -295.58923660 -0.6679 -295.59300245 -0.6802 -295.59602598 -0.6890 -295.60087442 =========== =================== * Number of unique alpha determinants 1058 * Number of unique beta determinants 1057 .. >>>>> [ RES MEM : 1.387093 GB ] [ VIRT MEM : 7.949329 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.838462 s ] [ CPU TIME: 1926.386865 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 72 * Memory(Gb) 0.1004023477435112E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -294.9264357127 0.050356 0.276E-01 2 -294.9998768820 0.052362 0.224E-02 3 -295.0008999903 0.050259 0.718E-04 4 -295.0010026875 0.050527 0.338E-05 5 -295.0010082821 0.050465 0.228E-06 6 -295.0010086640 0.050450 0.973E-08 7 -295.0010086800 0.050454 0.289E-09 8 -295.0010086805 0.050455 0.732E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.394138 GB ] [ VIRT MEM : 7.949329 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.019481 s ] [ CPU TIME: 1939.154679 s ] <<<<< .. .. >>>>> [ RES MEM : 1.392891 GB ] [ VIRT MEM : 7.945423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.020664 s ] [ CPU TIME: 1939.238718 s ] <<<<< .. * Energy of state 1 -295.0010086804682 * S^2 of state 1 0.5045504966799810E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.392891 GB ] [ VIRT MEM : 7.945423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.229146 s ] [ CPU TIME: 1950.327372 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 1.392891 GB ] [ VIRT MEM : 7.945423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.229548 s ] [ CPU TIME: 1950.356193 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 100 * pt2_n_tasks_max 1 * PT2 Energy denominator -295.0010086804682 .. >>>>> [ RES MEM : 1.394592 GB ] [ VIRT MEM : 7.945423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.235998 s ] [ CPU TIME: 1950.819150 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 1.394592 GB ] [ VIRT MEM : 7.945423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.236389 s ] [ CPU TIME: 1950.847565 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 100 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.6023156046867371E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -295.5109201851 0.195E-03 2.1365800258 0.1364634426 6.8526 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.444672 GB ] [ VIRT MEM : 8.000298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.654094 s ] [ CPU TIME: 2472.728815 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 1.444672 GB ] [ VIRT MEM : 8.000298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.654498 s ] [ CPU TIME: 2472.758574 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 100 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4626239955601387 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.00100868 # PT2 -0.50845866 0.00029788 # rPT2 -0.44751784 0.00026218 # # E+PT2 -295.50946734 0.00029788 # E+rPT2 -295.44852652 0.00026218 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 5.045504966799810E-002 E = -295.001008680468 Variance = 2.12893492687256 PT norm = 0.369019207255977 PT2 = -0.508458662531363 rPT2 = -0.447517841944086 E+PT2 = -295.509467343000 +/- 2.978811298187586E-004 E+rPT2 = -295.448526522412 +/- 2.621788754835778E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1115.22236181489 Vee = 312.773756369208 Vecp = 0.000000000000000E+000 T = 294.589921954260 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5073 -295.55986344 -0.5577 -295.56122765 -0.5972 -295.56768991 -0.6284 -295.57351373 -0.6509 -295.57836454 -0.6679 -295.58187018 -0.6802 -295.58472397 =========== =================== * Number of unique alpha determinants 1850 * Number of unique beta determinants 1850 .. >>>>> [ RES MEM : 1.445141 GB ] [ VIRT MEM : 8.000298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.763143 s ] [ CPU TIME: 2480.475053 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 72 * Memory(Gb) 0.1917008683085442E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -295.0010452178 0.050545 0.280E-01 2 -295.0846970715 0.048325 0.201E-02 3 -295.0857922170 0.046326 0.676E-04 4 -295.0859014330 0.046511 0.194E-05 5 -295.0859049977 0.046491 0.104E-06 6 -295.0859051683 0.046483 0.407E-08 7 -295.0859051759 0.046483 0.142E-09 8 -295.0859051762 0.046484 0.458E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.458309 GB ] [ VIRT MEM : 8.009476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.919109 s ] [ CPU TIME: 2491.675154 s ] <<<<< .. .. >>>>> [ RES MEM : 1.455612 GB ] [ VIRT MEM : 8.004887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.919984 s ] [ CPU TIME: 2491.738444 s ] <<<<< .. * Energy of state 1 -295.0859051761528 * S^2 of state 1 0.4648360206031776E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.455612 GB ] [ VIRT MEM : 8.004887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.221410 s ] [ CPU TIME: 2505.760942 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 1.455612 GB ] [ VIRT MEM : 8.004887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.221840 s ] [ CPU TIME: 2505.791544 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * PT2 Energy denominator -295.0859051761528 .. >>>>> [ RES MEM : 1.455017 GB ] [ VIRT MEM : 8.000980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.231264 s ] [ CPU TIME: 2506.458906 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 1.455017 GB ] [ VIRT MEM : 8.000980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.231687 s ] [ CPU TIME: 2506.489052 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * Number of tasks 10643 * Number of fragmented tasks 403 * Number of threads for PT2 72 * Memory (Gb) 0.1157201111316681 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -295.5041349026 0.237E-02 1.8852131079 0.1031163599 6.7685 9 -295.5046040187 0.645E-03 1.8913322186 0.1030697193 8.6574 13 -295.5047289557 0.420E-03 1.8921346808 0.1030951528 10.3578 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.590088 GB ] [ VIRT MEM : 8.125668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48.638806 s ] [ CPU TIME: 3244.433041 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 1.590088 GB ] [ VIRT MEM : 8.125668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48.639215 s ] [ CPU TIME: 3244.462465 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5532342937185272 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.08590518 # PT2 -0.41882378 0.00041969 # rPT2 -0.37968055 0.00038046 # # E+PT2 -295.50472896 0.00041969 # E+rPT2 -295.46558573 0.00038046 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 4.648360206031776E-002 E = -295.085905176153 Variance = 1.89213468079930 PT norm = 0.321084339112712 PT2 = -0.418823779532961 rPT2 = -0.379680554720010 E+PT2 = -295.504728955686 +/- 4.196862480689795E-004 E+rPT2 = -295.465585730873 +/- 3.804624170406007E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1115.17207403855 Vee = 312.625765757551 Vecp = 0.000000000000000E+000 T = 294.602728293890 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4475 -295.56106493 -0.5073 -295.56057163 -0.5577 -295.56103217 -0.5972 -295.56456653 -0.6284 -295.56841667 -0.6509 -295.57194213 -0.6679 -295.57471045 =========== =================== * Number of unique alpha determinants 3159 * Number of unique beta determinants 3159 .. >>>>> [ RES MEM : 1.591705 GB ] [ VIRT MEM : 8.121761 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48.749717 s ] [ CPU TIME: 3252.237715 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 72 * Memory(Gb) 0.3661739826202393E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -295.0859208689 0.046494 0.255E-01 2 -295.1733045664 0.040181 0.171E-02 3 -295.1743690377 0.038563 0.593E-04 4 -295.1744764035 0.038600 0.158E-05 5 -295.1744795551 0.038573 0.900E-07 6 -295.1744797105 0.038563 0.383E-08 7 -295.1744797175 0.038565 0.137E-09 8 -295.1744797178 0.038565 0.558E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.609776 GB ] [ VIRT MEM : 8.145554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49.174149 s ] [ CPU TIME: 3282.692066 s ] <<<<< .. .. >>>>> [ RES MEM : 1.601658 GB ] [ VIRT MEM : 8.131683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49.175771 s ] [ CPU TIME: 3282.808976 s ] <<<<< .. * Energy of state 1 -295.1744797177992 * S^2 of state 1 0.3856470351994858E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.601658 GB ] [ VIRT MEM : 8.131683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49.725485 s ] [ CPU TIME: 3310.535299 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 1.601658 GB ] [ VIRT MEM : 8.131683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49.725945 s ] [ CPU TIME: 3310.568452 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -295.1744797177992 .. >>>>> [ RES MEM : 1.601933 GB ] [ VIRT MEM : 8.127777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49.737017 s ] [ CPU TIME: 3311.363120 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 1.601933 GB ] [ VIRT MEM : 8.127777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49.737448 s ] [ CPU TIME: 3311.394516 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 21608 * Number of fragmented tasks 564 * Number of threads for PT2 72 * Memory (Gb) 0.2266604363918304 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -295.5039300645 0.193E-02 1.6099059016 0.0745218553 9.1525 8 -295.5049911740 0.545E-03 1.6154616013 0.0747618237 10.5311 9 -295.5045541915 0.658E-03 1.6119618012 0.0747162577 11.5484 12 -295.5044289862 0.634E-03 1.6108705822 0.0747004432 12.6150 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.812042 GB ] [ VIRT MEM : 8.306686 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.024585 s ] [ CPU TIME: 4256.524243 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 1.812042 GB ] [ VIRT MEM : 8.306686 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.025027 s ] [ CPU TIME: 4256.556698 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6453774365592736 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.17447972 # PT2 -0.32994927 0.00063416 # rPT2 -0.30701510 0.00059008 # # E+PT2 -295.50442899 0.00063416 # E+rPT2 -295.48149482 0.00059008 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 3.856470351994858E-002 E = -295.174479717799 Variance = 1.61087058215681 PT norm = 0.273313818173264 PT2 = -0.329949268378893 rPT2 = -0.307015104036879 E+PT2 = -295.504428986178 +/- 6.341565504650500E-004 E+rPT2 = -295.481494821836 +/- 5.900774997116196E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1115.20465512296 Vee = 312.499251553356 Vecp = 0.000000000000000E+000 T = 294.673249040856 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3797 -295.54871151 -0.4475 -295.55384462 -0.5073 -295.55575124 -0.5577 -295.55707151 -0.5972 -295.55979062 -0.6284 -295.56274370 -0.6509 -295.56550978 =========== =================== * Number of unique alpha determinants 5819 * Number of unique beta determinants 5818 .. >>>>> [ RES MEM : 1.813175 GB ] [ VIRT MEM : 8.306686 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.532185 s ] [ CPU TIME: 4285.178014 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 72 * Memory(Gb) 0.7163609564304352E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -295.1744865952 0.038558 0.215E-01 2 -295.2577102188 0.026537 0.122E-02 3 -295.2586025414 0.025430 0.504E-04 4 -295.2586994186 0.025339 0.204E-05 5 -295.2587031109 0.025301 0.157E-06 6 -295.2587034034 0.025289 0.762E-08 7 -295.2587034192 0.025290 0.332E-09 8 -295.2587034199 0.025291 0.116E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.848602 GB ] [ VIRT MEM : 8.357967 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65.710047 s ] [ CPU TIME: 4369.609969 s ] <<<<< .. .. >>>>> [ RES MEM : 1.832310 GB ] [ VIRT MEM : 8.330128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65.712802 s ] [ CPU TIME: 4369.808285 s ] <<<<< .. * Energy of state 1 -295.2587034198705 * S^2 of state 1 0.2529064490259285E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.818569 GB ] [ VIRT MEM : 8.312378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.448960 s ] [ CPU TIME: 4403.360615 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 1.818569 GB ] [ VIRT MEM : 8.312378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.449441 s ] [ CPU TIME: 4403.395624 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -295.2587034198705 .. >>>>> [ RES MEM : 1.819393 GB ] [ VIRT MEM : 8.312378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.463717 s ] [ CPU TIME: 4404.420175 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 1.819393 GB ] [ VIRT MEM : 8.312378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.464205 s ] [ CPU TIME: 4404.455697 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 54332 * Number of fragmented tasks 11143 * Number of threads for PT2 72 * Memory (Gb) 0.4485410869121552 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -295.5111969984 0.148E-02 1.3408512694 0.0523271710 11.0468 5 -295.5106512297 0.988E-03 1.3389548015 0.0521911767 12.3503 8 -295.5107604144 0.110E-02 1.3415653237 0.0521483122 13.6698 9 -295.5110018508 0.999E-03 1.3432424995 0.0521941661 14.9204 11 -295.5113328216 0.923E-03 1.3447602251 0.0522641013 16.1663 12 -295.5112839387 0.842E-03 1.3450015204 0.0522409223 18.3078 13 -295.5110174351 0.819E-03 1.3429529621 0.0522268118 20.1734 17 -295.5109913157 0.659E-03 1.3424857399 0.0522290160 21.3693 18 -295.5109618710 0.626E-03 1.3427205798 0.0522069630 25.6229 21 -295.5107265885 0.568E-03 1.3422075452 0.0521306244 27.4913 26 -295.5105594347 0.508E-03 1.3396614948 0.0521429052 28.9985 27 -295.5106743054 0.502E-03 1.3402452492 0.0521695473 30.6526 29 -295.5106772570 0.493E-03 1.3405851710 0.0521654228 32.6513 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.099640 GB ] [ VIRT MEM : 8.538612 GB ] <<<<< .. .. >>>>> [ WALL TIME: 102.417138 s ] [ CPU TIME: 6965.076430 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 2.099640 GB ] [ VIRT MEM : 8.538612 GB ] <<<<< .. .. >>>>> [ WALL TIME: 102.417632 s ] [ CPU TIME: 6965.111656 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7286152260364097 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.25870342 # PT2 -0.25197384 0.00049323 # rPT2 -0.23948120 0.00046878 # # E+PT2 -295.51067726 0.00049323 # E+rPT2 -295.49818462 0.00046878 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 2.529064490259285E-002 E = -295.258703419871 Variance = 1.34058517103702 PT norm = 0.228397510448005 PT2 = -0.251973837176023 rPT2 = -0.239481199173550 E+PT2 = -295.510677257047 +/- 4.932349000153442E-004 E+rPT2 = -295.498184619044 +/- 4.687807538026429E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1115.31791632969 Vee = 312.434210196007 Vecp = 0.000000000000000E+000 T = 294.767327902861 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3070 -295.55736812 -0.3797 -295.55348635 -0.4475 -295.55468506 -0.5073 -295.55558828 -0.5577 -295.55642166 -0.5972 -295.55823262 -0.6284 -295.56031926 =========== =================== * Number of unique alpha determinants 11469 * Number of unique beta determinants 11470 .. >>>>> [ RES MEM : 2.103828 GB ] [ VIRT MEM : 8.538612 GB ] <<<<< .. .. >>>>> [ WALL TIME: 102.941200 s ] [ CPU TIME: 7002.529539 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 81920 * Number of threads for diagonalization 72 * Memory(Gb) 0.1426513157784939 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -295.2587051232 0.025291 0.154E-01 2 -295.3240594179 0.011304 0.603E-03 3 -295.3246232964 0.010797 0.429E-04 4 -295.3246946762 0.010701 0.152E-05 5 -295.3246973843 0.010680 0.974E-07 6 -295.3246975824 0.010672 0.477E-08 7 -295.3246975929 0.010670 0.214E-09 8 -295.3246975934 0.010670 0.858E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.173927 GB ] [ VIRT MEM : 8.641163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 106.675914 s ] [ CPU TIME: 7270.739757 s ] <<<<< .. .. >>>>> [ RES MEM : 2.140953 GB ] [ VIRT MEM : 8.585491 GB ] <<<<< .. .. >>>>> [ WALL TIME: 106.681193 s ] [ CPU TIME: 7271.119399 s ] <<<<< .. * Energy of state 1 -295.3246975934231 * S^2 of state 1 0.1067042748845497E-01 * Saved determinants 81920 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.108116 GB ] [ VIRT MEM : 8.548378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.856794 s ] [ CPU TIME: 7317.771172 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 2.108116 GB ] [ VIRT MEM : 8.548378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.857388 s ] [ CPU TIME: 7317.814294 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * PT2 Energy denominator -295.3246975934231 .. >>>>> [ RES MEM : 2.118080 GB ] [ VIRT MEM : 8.558167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.889620 s ] [ CPU TIME: 7320.128477 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 2.118080 GB ] [ VIRT MEM : 8.558167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.890187 s ] [ CPU TIME: 7320.169642 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * Number of tasks 119728 * Number of fragmented tasks 16207 * Number of threads for PT2 72 * Memory (Gb) 0.8923023879528046 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -295.5181676059 0.156E-02 1.1156791644 0.0368507293 13.3584 4 -295.5178630507 0.103E-02 1.1158280961 0.0367594659 15.6726 5 -295.5177369652 0.789E-03 1.1206718035 0.0365818030 20.6268 6 -295.5182957900 0.866E-03 1.1206841627 0.0367867438 22.5624 7 -295.5182604972 0.726E-03 1.1182569980 0.0368355429 25.8604 11 -295.5173516830 0.771E-03 1.1131956429 0.0366430706 31.3691 14 -295.5177175602 0.733E-03 1.1164660947 0.0366857691 33.1974 15 -295.5178934312 0.704E-03 1.1161754973 0.0367651495 34.2987 17 -295.5177391535 0.679E-03 1.1156759069 0.0367365607 35.7344 18 -295.5179804324 0.685E-03 1.1183785002 0.0367356246 37.5212 19 -295.5176738611 0.699E-03 1.1166934253 0.0366694668 40.0429 20 -295.5175553855 0.674E-03 1.1157571030 0.0366590440 42.8533 23 -295.5176259804 0.648E-03 1.1180599186 0.0366267617 44.6131 24 -295.5175816381 0.622E-03 1.1175756475 0.0366256595 47.0995 26 -295.5178131610 0.626E-03 1.1189988044 0.0366545513 48.3984 27 -295.5179621673 0.620E-03 1.1192230331 0.0367003306 52.5503 29 -295.5180538052 0.593E-03 1.1176855823 0.0367754509 54.7270 30 -295.5181563565 0.582E-03 1.1184099792 0.0367914010 60.0194 34 -295.5180327640 0.479E-03 1.1174418449 0.0367635717 66.6058 40 -295.5180946390 0.439E-03 1.1171087618 0.0367949834 68.2977 41 -295.5179036628 0.469E-03 1.1158028766 0.0367649001 71.2915 42 -295.5179013507 0.458E-03 1.1154190445 0.0367706277 72.6516 43 -295.5178920828 0.447E-03 1.1154362377 0.0367652481 74.2596 45 -295.5177545066 0.477E-03 1.1144742769 0.0367350928 75.9717 47 -295.5176967470 0.471E-03 1.1140306469 0.0367244252 77.6189 48 -295.5177016513 0.443E-03 1.1141664953 0.0367239429 82.7064 53 -295.5177004086 0.394E-03 1.1132468379 0.0367502977 85.1462 55 -295.5178483492 0.393E-03 1.1142394885 0.0367718461 90.4289 61 -295.5177180857 0.375E-03 1.1126336231 0.0367721775 92.6898 63 -295.5177765488 0.366E-03 1.1128880883 0.0367837234 96.3108 69 -295.5177244454 0.345E-03 1.1127021079 0.0367707629 97.7344 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.844265 GB ] [ VIRT MEM : 9.191357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 207.045958 s ] [ CPU TIME: 14382.130877 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 2.844265 GB ] [ VIRT MEM : 9.191357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 207.046532 s ] [ CPU TIME: 14382.172180 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7919893919906563 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.32469759 # PT2 -0.19305024 0.00034113 # rPT2 -0.18620207 0.00032903 # # E+PT2 -295.51774783 0.00034113 # E+rPT2 -295.51089966 0.00032903 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 1.067042748845497E-002 E = -295.324697593423 Variance = 1.11272488171321 PT norm = 0.191776366693524 PT2 = -0.193050237544071 rPT2 = -0.186202065429457 E+PT2 = -295.517747830967 +/- 3.411323940574008E-004 E+rPT2 = -295.510899658853 +/- 3.290312261018734E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1115.37644597908 Vee = 312.378763193585 Vecp = 0.000000000000000E+000 T = 294.815310381120 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2395 -295.55533669 -0.3070 -295.55634381 -0.3797 -295.55447542 -0.4475 -295.55496956 -0.5073 -295.55550549 -0.5577 -295.55607950 -0.5972 -295.55736819 =========== =================== * Number of unique beta determinants 24571 * Number of unique alpha determinants 24572 .. >>>>> [ RES MEM : 2.837578 GB ] [ VIRT MEM : 9.180183 GB ] <<<<< .. .. >>>>> [ WALL TIME: 208.844095 s ] [ CPU TIME: 14511.030010 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 163840 * Number of threads for diagonalization 72 * Memory(Gb) 0.2899992354214191 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -295.3246983355 0.010670 0.779E-02 2 -295.3585447068 0.002815 0.332E-03 3 -295.3590150884 0.002669 0.266E-04 4 -295.3590773084 0.002709 0.299E-05 5 -295.3590849802 0.002737 0.258E-06 6 -295.3590855138 0.002739 0.172E-07 7 -295.3590855495 0.002739 0.134E-08 8 -295.3590855521 0.002739 0.108E-09 9 -295.3590855523 0.002739 0.546E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.030186 GB ] [ VIRT MEM : 9.391758 GB ] <<<<< .. .. >>>>> [ WALL TIME: 224.438519 s ] [ CPU TIME: 15622.123046 s ] <<<<< .. .. >>>>> [ RES MEM : 2.956978 GB ] [ VIRT MEM : 9.280910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 224.454570 s ] [ CPU TIME: 15623.276305 s ] <<<<< .. * Energy of state 1 -295.3590855523399 * S^2 of state 1 0.2739309769504149E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.886711 GB ] [ VIRT MEM : 9.207176 GB ] <<<<< .. .. >>>>> [ WALL TIME: 226.664318 s ] [ CPU TIME: 15689.206807 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 2.886711 GB ] [ VIRT MEM : 9.207176 GB ] <<<<< .. .. >>>>> [ WALL TIME: 226.665140 s ] [ CPU TIME: 15689.265961 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * PT2 Energy denominator -295.3590855523399 .. >>>>> [ RES MEM : 2.903107 GB ] [ VIRT MEM : 9.224705 GB ] <<<<< .. .. >>>>> [ WALL TIME: 226.720383 s ] [ CPU TIME: 15693.233130 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 2.903107 GB ] [ VIRT MEM : 9.224705 GB ] <<<<< .. .. >>>>> [ WALL TIME: 226.721165 s ] [ CPU TIME: 15693.289455 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * Number of tasks 235992 * Number of fragmented tasks 19778 * Number of threads for PT2 72 * Memory (Gb) 1.779824990034103 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -295.5241975833 0.104E-02 0.9976277942 0.0297532196 26.7654 4 -295.5238033836 0.799E-03 0.9966247140 0.0296870821 35.3667 6 -295.5247180151 0.807E-03 1.0058488830 0.0297542163 39.4656 8 -295.5239736877 0.866E-03 1.0003777568 0.0296505394 42.7002 9 -295.5233695783 0.983E-03 0.9982036187 0.0294971917 47.0199 10 -295.5231445117 0.906E-03 0.9989112946 0.0294038578 50.9546 11 -295.5229388843 0.844E-03 0.9962826401 0.0294027989 52.7239 12 -295.5225337777 0.840E-03 0.9944399268 0.0293357951 58.8606 14 -295.5228933388 0.789E-03 0.9956735892 0.0294181526 64.1640 15 -295.5227922452 0.740E-03 0.9943186079 0.0294061890 65.3424 18 -295.5222997637 0.696E-03 0.9914949889 0.0293055379 68.1286 19 -295.5226852666 0.765E-03 0.9932308368 0.0293845450 69.7926 20 -295.5228043935 0.735E-03 0.9949056975 0.0293850560 74.8926 22 -295.5226441907 0.655E-03 0.9927646171 0.0293853396 79.2126 23 -295.5225573731 0.631E-03 0.9915655571 0.0293845792 80.9220 24 -295.5225940367 0.605E-03 0.9916953456 0.0293971281 83.4909 25 -295.5226137043 0.581E-03 0.9917236160 0.0294056086 87.2308 27 -295.5227247367 0.561E-03 0.9928685690 0.0294148602 91.5666 28 -295.5228768383 0.540E-03 0.9936011056 0.0294431014 93.1496 29 -295.5229204800 0.523E-03 0.9940760953 0.0294380915 94.4803 30 -295.5230962226 0.535E-03 0.9951228265 0.0294736708 97.7246 31 -295.5229649804 0.534E-03 0.9945113143 0.0294426209 103.3798 32 -295.5229931224 0.518E-03 0.9951264425 0.0294311816 106.9116 33 -295.5230654250 0.513E-03 0.9956119119 0.0294378309 108.7606 34 -295.5232035431 0.517E-03 0.9964895682 0.0294608699 110.1786 35 -295.5233247621 0.517E-03 0.9972386945 0.0294836456 113.8156 37 -295.5230706064 0.523E-03 0.9953752052 0.0294441037 115.5046 38 -295.5231457424 0.515E-03 0.9958054156 0.0294568927 117.4836 39 -295.5231619045 0.502E-03 0.9957927303 0.0294585189 119.4222 40 -295.5232609417 0.499E-03 0.9964229729 0.0294781927 121.9178 41 -295.5232017839 0.490E-03 0.9961211890 0.0294651664 126.1204 42 -295.5231744839 0.479E-03 0.9961620668 0.0294517885 127.1636 43 -295.5232177111 0.477E-03 0.9965474964 0.0294540760 128.9546 44 -295.5232094219 0.466E-03 0.9963577248 0.0294561876 130.5971 45 -295.5231189581 0.465E-03 0.9957278966 0.0294423182 132.9266 47 -295.5229958436 0.426E-03 0.9950722612 0.0294200284 134.1126 48 -295.5230036788 0.417E-03 0.9950214489 0.0294243000 138.8436 50 -295.5231283972 0.410E-03 0.9962462537 0.0294325423 143.8595 52 -295.5230440723 0.401E-03 0.9956078449 0.0294210449 146.4496 54 -295.5230001265 0.387E-03 0.9956042800 0.0294056387 149.2206 55 -295.5229841261 0.380E-03 0.9953571204 0.0294087546 151.0071 58 -295.5230120701 0.358E-03 0.9955914799 0.0294154414 152.2521 59 -295.5229703951 0.354E-03 0.9953939917 0.0294069106 154.4874 61 -295.5229782702 0.343E-03 0.9954133912 0.0294072038 158.2756 63 -295.5229515320 0.333E-03 0.9948148775 0.0294127610 160.7886 65 -295.5229218832 0.328E-03 0.9944697621 0.0294122406 162.1996 67 -295.5229618455 0.323E-03 0.9950442618 0.0294102475 163.7514 69 -295.5230426940 0.325E-03 0.9957942491 0.0294185198 165.1615 70 -295.5230066457 0.322E-03 0.9953684571 0.0294167406 166.1750 71 -295.5230389608 0.319E-03 0.9957523083 0.0294181784 168.5778 73 -295.5230861320 0.313E-03 0.9959158525 0.0294260344 172.9218 74 -295.5229364439 0.303E-03 0.9953541371 0.0293908461 174.7477 75 -295.5229377473 0.299E-03 0.9952751706 0.0293927704 175.8999 77 -295.5228420387 0.300E-03 0.9945764732 0.0293794427 178.3837 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.629272 GB ] [ VIRT MEM : 9.613453 GB ] <<<<< .. .. >>>>> [ WALL TIME: 407.593850 s ] [ CPU TIME: 28600.288185 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 3.629272 GB ] [ VIRT MEM : 9.613453 GB ] <<<<< .. .. >>>>> [ WALL TIME: 407.594630 s ] [ CPU TIME: 28600.343790 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8237164430800845 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.35908555 # PT2 -0.16375649 0.00029961 # rPT2 -0.15908272 0.00029106 # # E+PT2 -295.52284204 0.00029961 # E+rPT2 -295.51816828 0.00029106 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 2.739309769504149E-003 E = -295.359085552340 Variance = 0.994576473246460 PT norm = 0.171404325204898 PT2 = -0.163756486375093 rPT2 = -0.159082724583791 E+PT2 = -295.522842038715 +/- 2.996148981198049E-004 E+rPT2 = -295.518168276924 +/- 2.910636114261616E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1115.40832700141 Vee = 312.346298508833 Vecp = 0.000000000000000E+000 T = 294.845268129288 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1862 -295.56080617 -0.2395 -295.55726538 -0.3070 -295.55712165 -0.3797 -295.55553972 -0.4475 -295.55567246 -0.5073 -295.55596136 -0.5577 -295.55634122 =========== =================== * Number of unique beta determinants 48527 * Number of unique alpha determinants 49177 .. >>>>> [ RES MEM : 3.714550 GB ] [ VIRT MEM : 9.700397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 411.524740 s ] [ CPU TIME: 28882.190488 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 327680 * Number of threads for diagonalization 72 * Memory(Gb) 0.5799713805317879 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -295.3590856636 0.002739 0.262E-02 2 -295.3700143509 0.002466 0.762E-03 3 -295.3708809455 0.002733 0.141E-03 4 -295.3712512704 0.002927 0.452E-04 5 -295.3713293878 0.002957 0.273E-05 6 -295.3713361530 0.002938 0.442E-06 7 -295.3713371350 0.002929 0.504E-07 8 -295.3713372785 0.002929 0.778E-08 9 -295.3713372935 0.002930 0.655E-09 10 -295.3713372953 0.002930 0.841E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.662937 GB ] [ VIRT MEM : 9.706036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 448.450418 s ] [ CPU TIME: 31477.513844 s ] <<<<< .. .. >>>>> [ RES MEM : 3.355381 GB ] [ VIRT MEM : 9.338348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 448.489339 s ] [ CPU TIME: 31480.309731 s ] <<<<< .. * Energy of state 1 -295.3713372953100 * S^2 of state 1 0.2930245043706389E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.353455 GB ] [ VIRT MEM : 9.332417 GB ] <<<<< .. .. >>>>> [ WALL TIME: 452.599417 s ] [ CPU TIME: 31568.901192 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 3.353455 GB ] [ VIRT MEM : 9.332417 GB ] <<<<< .. .. >>>>> [ WALL TIME: 452.600586 s ] [ CPU TIME: 31568.984870 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * PT2 Energy denominator -295.3713372953100 .. >>>>> [ RES MEM : 3.388786 GB ] [ VIRT MEM : 9.368019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 452.728463 s ] [ CPU TIME: 31578.169099 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 3.388786 GB ] [ VIRT MEM : 9.368019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 452.729605 s ] [ CPU TIME: 31578.251190 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * Number of tasks 442468 * Number of fragmented tasks 21550 * Number of threads for PT2 72 * Memory (Gb) 3.554870194196701 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -295.5266880638 0.518E-02 0.9655051277 0.0272025241 47.9110 4 -295.5268359971 0.348E-02 0.9686041339 0.0271740703 52.1282 6 -295.5251971405 0.243E-02 0.9573457682 0.0269030248 68.0052 7 -295.5251783344 0.204E-02 0.9589467489 0.0268434098 69.3944 8 -295.5245099168 0.187E-02 0.9542479535 0.0267477928 71.1974 10 -295.5251224898 0.153E-02 0.9605954384 0.0267748061 76.9958 12 -295.5243857408 0.136E-02 0.9566573567 0.0266403600 88.8944 13 -295.5245845049 0.127E-02 0.9588635563 0.0266469887 96.1868 14 -295.5245487193 0.117E-02 0.9574496701 0.0266749025 98.1384 17 -295.5252049841 0.111E-02 0.9617432483 0.0267682355 99.5916 18 -295.5248390243 0.106E-02 0.9596881787 0.0266908012 104.0889 19 -295.5247795084 0.100E-02 0.9594307776 0.0266831076 116.9564 20 -295.5247916190 0.950E-03 0.9603201850 0.0266668909 122.7121 22 -295.5246899505 0.835E-03 0.9591272031 0.0266520338 134.7984 26 -295.5249696262 0.735E-03 0.9598424606 0.0267202482 136.8828 27 -295.5249778384 0.707E-03 0.9597943848 0.0267179574 143.3120 29 -295.5252942380 0.643E-03 0.9616131227 0.0267749343 144.6834 30 -295.5254954371 0.653E-03 0.9621991761 0.0268229124 154.7301 32 -295.5255153753 0.632E-03 0.9618355640 0.0268385378 161.6445 34 -295.5257677762 0.613E-03 0.9635093949 0.0268744590 169.9862 35 -295.5257839541 0.596E-03 0.9636971763 0.0268751535 176.0128 38 -295.5259746275 0.555E-03 0.9651130651 0.0269011444 181.5324 40 -295.5259154507 0.538E-03 0.9644822651 0.0268973140 184.6523 41 -295.5260289737 0.537E-03 0.9652303662 0.0269160803 191.8224 42 -295.5260779558 0.526E-03 0.9652731838 0.0269317945 197.4944 45 -295.5259771262 0.491E-03 0.9639458590 0.0269336263 203.6334 47 -295.5258888993 0.476E-03 0.9635003048 0.0269185041 210.0764 49 -295.5259917426 0.431E-03 0.9643951136 0.0269304504 213.3901 51 -295.5261308049 0.443E-03 0.9650205196 0.0269600914 215.3551 53 -295.5260437124 0.440E-03 0.9641980245 0.0269535353 221.7635 54 -295.5260384542 0.432E-03 0.9641278732 0.0269543591 225.9884 56 -295.5259143748 0.427E-03 0.9630298547 0.0269407426 231.3777 59 -295.5260093301 0.411E-03 0.9636268933 0.0269562188 233.2604 60 -295.5259643670 0.392E-03 0.9634759359 0.0269462671 237.1457 62 -295.5260061834 0.380E-03 0.9636335562 0.0269547718 241.8769 63 -295.5260752488 0.381E-03 0.9641832537 0.0269647368 245.1482 65 -295.5260516149 0.372E-03 0.9639542981 0.0269647273 246.7904 67 -295.5259715061 0.367E-03 0.9635351702 0.0269504798 249.8659 69 -295.5258770304 0.363E-03 0.9628204129 0.0269370771 255.6965 71 -295.5257112192 0.367E-03 0.9617695530 0.0269100972 258.6212 73 -295.5257310867 0.357E-03 0.9618618883 0.0269135655 262.1320 75 -295.5257505889 0.355E-03 0.9618344151 0.0269185548 266.6324 80 -295.5257581982 0.337E-03 0.9618123198 0.0269166913 272.9531 81 -295.5257794216 0.333E-03 0.9619469169 0.0269199995 274.8305 82 -295.5257758225 0.329E-03 0.9617851694 0.0269215981 281.7655 84 -295.5258307769 0.324E-03 0.9619555608 0.0269339700 289.1025 87 -295.5258144639 0.312E-03 0.9615801152 0.0269343737 297.9586 91 -295.5258085368 0.302E-03 0.9614869394 0.0269325108 300.6271 92 -295.5258308178 0.300E-03 0.9618751258 0.0269301416 302.1105 93 -295.5258647316 0.298E-03 0.9620692036 0.0269356691 306.7325 97 -295.5258761904 0.289E-03 0.9621192998 0.0269351157 321.0402 104 -295.5258398036 0.277E-03 0.9617858691 0.0269303379 327.3612 105 -295.5258451560 0.274E-03 0.9617445237 0.0269338282 331.2296 107 -295.5258028898 0.272E-03 0.9617400151 0.0269238961 333.2844 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.879517 GB ] [ VIRT MEM : 9.539349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 787.252703 s ] [ CPU TIME: 55488.850382 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 3.879517 GB ] [ VIRT MEM : 9.539349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 787.253842 s ] [ CPU TIME: 55488.932557 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8339222921353207 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.37133730 # PT2 -0.15453124 0.00027471 # rPT2 -0.15047848 0.00026750 # # E+PT2 -295.52586854 0.00027471 # E+rPT2 -295.52181577 0.00026750 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 2.930245043706389E-003 E = -295.371337295310 Variance = 0.962178940403155 PT norm = 0.164111325256576 PT2 = -0.154531242477476 rPT2 = -0.150478476825789 E+PT2 = -295.525868537787 +/- 2.747063149767560E-004 E+rPT2 = -295.521815772136 +/- 2.675018150983475E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1115.42224780798 Vee = 312.327800500278 Vecp = 0.000000000000000E+000 T = 294.865435201437 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1591 -295.58560630 -0.1862 -295.56596446 -0.2395 -295.55991781 -0.3070 -295.55873855 -0.3797 -295.55698229 -0.4475 -295.55681602 -0.5073 -295.55689621 =========== =================== * Number of unique beta determinants 93663 * Number of unique alpha determinants 95133 .. >>>>> [ RES MEM : 4.018623 GB ] [ VIRT MEM : 9.671524 GB ] <<<<< .. .. >>>>> [ WALL TIME: 796.288122 s ] [ CPU TIME: 56133.725021 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 655360 * Number of threads for diagonalization 72 * Memory(Gb) 1.150302849709988 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -295.3713373371 0.002930 0.115E-02 2 -295.3765907745 0.003469 0.238E-03 3 -295.3768553842 0.003612 0.497E-04 4 -295.3770046415 0.003851 0.184E-04 5 -295.3770447682 0.003930 0.159E-05 6 -295.3770491588 0.003904 0.393E-06 7 -295.3770500929 0.003894 0.531E-07 8 -295.3770502581 0.003889 0.121E-07 9 -295.3770502826 0.003887 0.165E-08 10 -295.3770502874 0.003887 0.254E-09 11 -295.3770502880 0.003887 0.204E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.650581 GB ] [ VIRT MEM : 10.391647 GB ] <<<<< .. .. >>>>> [ WALL TIME: 888.098445 s ] [ CPU TIME: 62522.425691 s ] <<<<< .. .. >>>>> [ RES MEM : 4.006149 GB ] [ VIRT MEM : 9.657749 GB ] <<<<< .. .. >>>>> [ WALL TIME: 888.179224 s ] [ CPU TIME: 62528.228259 s ] <<<<< .. * Energy of state 1 -295.3770502879504 * S^2 of state 1 0.3886860350057379E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.004993 GB ] [ VIRT MEM : 9.653664 GB ] <<<<< .. .. >>>>> [ WALL TIME: 897.362479 s ] [ CPU TIME: 62671.874397 s ] <<<<< .. * Number of generators 655355 .. >>>>> [ RES MEM : 4.004993 GB ] [ VIRT MEM : 9.653664 GB ] <<<<< .. .. >>>>> [ WALL TIME: 897.364405 s ] [ CPU TIME: 62672.011104 s ] <<<<< .. * Number of selectors 655355 * Number of comb teeth 100 * pt2_n_tasks_max 66 * PT2 Energy denominator -295.3770502879504 .. >>>>> [ RES MEM : 4.080990 GB ] [ VIRT MEM : 9.731014 GB ] <<<<< .. .. >>>>> [ WALL TIME: 897.709523 s ] [ CPU TIME: 62696.452800 s ] <<<<< .. * Number of generators 655355 .. >>>>> [ RES MEM : 4.080990 GB ] [ VIRT MEM : 9.731014 GB ] <<<<< .. .. >>>>> [ WALL TIME: 897.711398 s ] [ CPU TIME: 62696.585861 s ] <<<<< .. * Number of selectors 655355 * Number of comb teeth 100 * pt2_n_tasks_max 66 * Number of tasks 875632 * Number of fragmented tasks 22793 * Number of threads for PT2 72 * Memory (Gb) 7.104997243173420 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -295.5287190779 0.492E-03 0.9530996101 0.0261014587 84.8581 4 -295.5287218042 0.330E-03 0.9522298629 0.0261445531 91.4811 5 -295.5274990645 0.135E-02 0.9422553819 0.0259920555 94.1531 6 -295.5269936398 0.121E-02 0.9381202265 0.0259170213 103.3241 7 -295.5272911930 0.111E-02 0.9402254779 0.0259580572 128.7991 9 -295.5268990791 0.105E-02 0.9368252968 0.0259318595 136.4201 10 -295.5275684622 0.116E-02 0.9424261756 0.0260163621 143.5433 11 -295.5275099509 0.103E-02 0.9420654391 0.0260032699 145.9721 12 -295.5277169039 0.961E-03 0.9439926881 0.0260266470 148.5052 13 -295.5273733658 0.950E-03 0.9424639865 0.0259549273 155.0461 14 -295.5268975064 0.100E-02 0.9383292556 0.0259059077 162.9121 15 -295.5266357912 0.970E-03 0.9370193218 0.0258537132 172.8211 18 -295.5265895264 0.792E-03 0.9370585999 0.0258435707 183.1201 19 -295.5266602095 0.752E-03 0.9375127067 0.0258536050 194.7169 21 -295.5267678543 0.678E-03 0.9386472135 0.0258650444 199.1796 23 -295.5267179067 0.623E-03 0.9393939474 0.0258287723 210.6111 24 -295.5266040795 0.607E-03 0.9385347954 0.0258077365 215.3781 25 -295.5264680602 0.598E-03 0.9372040712 0.0257968136 227.6531 27 -295.5264068619 0.629E-03 0.9366605888 0.0257952767 229.7871 28 -295.5266132425 0.641E-03 0.9378736781 0.0258395768 235.9981 29 -295.5267050731 0.625E-03 0.9387310098 0.0258501358 244.9954 30 -295.5266717260 0.605E-03 0.9384700387 0.0258462655 252.5731 31 -295.5265281240 0.602E-03 0.9371976805 0.0258288529 256.6071 32 -295.5263811267 0.602E-03 0.9359273362 0.0258140496 273.4891 34 -295.5263813749 0.569E-03 0.9359715375 0.0258085592 279.9560 35 -295.5266218444 0.603E-03 0.9379457323 0.0258427354 281.9451 36 -295.5266820004 0.589E-03 0.9383832102 0.0258537491 290.6902 38 -295.5268491154 0.592E-03 0.9396748891 0.0258812289 300.0987 40 -295.5269324175 0.570E-03 0.9400319681 0.0259003419 301.1293 41 -295.5271120468 0.585E-03 0.9415526485 0.0259199207 310.1054 43 -295.5272094833 0.528E-03 0.9414253700 0.0259573217 313.1132 44 -295.5271766638 0.517E-03 0.9408534244 0.0259589450 324.3961 45 -295.5271375490 0.507E-03 0.9408539494 0.0259450952 329.0411 47 -295.5270355530 0.533E-03 0.9400616968 0.0259278323 338.7361 48 -295.5271165901 0.528E-03 0.9404578944 0.0259441243 342.1731 51 -295.5270034612 0.500E-03 0.9398161694 0.0259246850 350.9831 52 -295.5269844186 0.491E-03 0.9395366594 0.0259246484 352.2551 53 -295.5270336049 0.484E-03 0.9400450166 0.0259281453 359.5721 54 -295.5270501389 0.475E-03 0.9402434482 0.0259272459 366.5851 55 -295.5271063596 0.456E-03 0.9404611824 0.0259389015 374.1581 56 -295.5271410177 0.449E-03 0.9407654685 0.0259425412 379.8001 61 -295.5272161612 0.443E-03 0.9420942816 0.0259349623 385.3130 62 -295.5271688856 0.427E-03 0.9420007616 0.0259203759 387.7932 67 -295.5271007781 0.402E-03 0.9412562728 0.0259135423 401.7411 69 -295.5271032466 0.391E-03 0.9416722608 0.0259054050 402.8061 70 -295.5271418810 0.387E-03 0.9421078053 0.0259103039 405.9576 71 -295.5270979051 0.385E-03 0.9419673683 0.0258992621 413.5251 73 -295.5270829583 0.385E-03 0.9422440182 0.0258868425 417.3837 75 -295.5270743516 0.375E-03 0.9422453893 0.0258831407 429.4581 77 -295.5271292028 0.368E-03 0.9421432814 0.0259017145 434.2945 78 -295.5271004413 0.364E-03 0.9421442743 0.0258919478 437.8111 81 -295.5271197598 0.354E-03 0.9422404846 0.0258973002 440.1691 82 -295.5270181930 0.347E-03 0.9413291745 0.0258879647 453.5864 84 -295.5269897878 0.342E-03 0.9412707298 0.0258807184 456.5841 86 -295.5270310765 0.335E-03 0.9415037057 0.0258871125 460.0106 87 -295.5270042028 0.332E-03 0.9415016110 0.0258796038 467.7571 89 -295.5269768222 0.325E-03 0.9413521760 0.0258754409 470.7263 90 -295.5270014274 0.323E-03 0.9416150438 0.0258781898 474.7691 91 -295.5270181051 0.327E-03 0.9416296977 0.0258837388 481.3285 94 -295.5269982457 0.318E-03 0.9413378716 0.0258836125 482.4581 96 -295.5270415539 0.313E-03 0.9414776425 0.0258933533 492.4261 98 -295.5270232021 0.307E-03 0.9414650657 0.0258874839 498.5691 103 -295.5270543924 0.320E-03 0.9417658980 0.0258909963 508.0891 105 -295.5270782968 0.315E-03 0.9419738805 0.0258925119 522.9281 110 -295.5271264361 0.309E-03 0.9422899488 0.0258995072 524.3921 111 -295.5270631702 0.306E-03 0.9421567944 0.0258805452 531.5927 113 -295.5270836308 0.301E-03 0.9423354066 0.0258815937 536.3221 114 -295.5271171332 0.300E-03 0.9424962781 0.0258882946 542.8189 115 -295.5271234687 0.297E-03 0.9425869967 0.0258883938 545.7800 118 -295.5271077437 0.290E-03 0.9423317785 0.0258874261 551.0877 121 -295.5271448379 0.291E-03 0.9427736435 0.0258896112 553.2060 122 -295.5271871930 0.290E-03 0.9429424660 0.0259003685 565.2144 125 -295.5271273348 0.285E-03 0.9424446874 0.0258943616 569.5720 126 -295.5271144385 0.283E-03 0.9423829062 0.0258914297 580.1818 128 -295.5270729385 0.281E-03 0.9419423334 0.0258886798 586.8436 132 -295.5271499559 0.266E-03 0.9424040939 0.0258993656 590.3830 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.304813 GB ] [ VIRT MEM : 9.735233 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1490.698209 s ] [ CPU TIME: 105040.308610 s ] <<<<< .. * Number of generators 655355 .. >>>>> [ RES MEM : 4.304813 GB ] [ VIRT MEM : 9.735233 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1490.700150 s ] [ CPU TIME: 105040.448570 s ] <<<<< .. * Number of selectors 655355 * Number of comb teeth 100 * pt2_n_tasks_max 66 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8387891227990548 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.37705029 # PT2 -0.15010915 0.00026367 # rPT2 -0.14631926 0.00025701 # # E+PT2 -295.52715943 0.00026367 # E+rPT2 -295.52336955 0.00025701 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 3.886860350057379E-003 E = -295.377050287950 Variance = 0.942440582656855 PT norm = 0.160939401142598 PT2 = -0.150109146970347 rPT2 = -0.146319259997779 E+PT2 = -295.527159434921 +/- 2.636699899609765E-004 E+rPT2 = -295.523369547948 +/- 2.570129708506906E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1115.43398666623 Vee = 312.318884972843 Vecp = 0.000000000000000E+000 T = 294.880376594483 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1505 -295.57803064 -0.1591 -295.58341855 -0.1862 -295.56803883 -0.2395 -295.56142337 -0.3070 -295.55979848 -0.3797 -295.55796907 -0.4475 -295.55764874 =========== =================== * Number of unique beta determinants 189661 * Number of unique alpha determinants 193064 .. >>>>> [ RES MEM : 4.477150 GB ] [ VIRT MEM : 10.133106 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1511.955104 s ] [ CPU TIME: 106545.599885 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1310720 * Number of threads for diagonalization 72 * Memory(Gb) 2.308746848255396 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -295.3770502886 0.003887 0.656E-03 2 -295.3800905655 0.004341 0.684E-04 3 -295.3801664264 0.004427 0.120E-04 4 -295.3801961952 0.004601 0.364E-05 5 -295.3802044184 0.004690 0.372E-06 6 -295.3802053626 0.004693 0.991E-07 7 -295.3802056193 0.004694 0.216E-07 8 -295.3802056726 0.004694 0.259E-08 9 -295.3802056796 0.004693 0.298E-09 10 -295.3802056803 0.004693 0.546E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.258682 GB ] [ VIRT MEM : 11.129734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1712.698352 s ] [ CPU TIME: 120422.199315 s ] <<<<< .. .. >>>>> [ RES MEM : 4.028194 GB ] [ VIRT MEM : 9.663414 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1712.855244 s ] [ CPU TIME: 120428.269852 s ] <<<<< .. * Energy of state 1 -295.3802056803357 * S^2 of state 1 0.4693157739852626E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.036816 GB ] [ VIRT MEM : 9.687592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1731.816619 s ] [ CPU TIME: 120692.483381 s ] <<<<< .. * Number of generators 1310710 .. >>>>> [ RES MEM : 4.036816 GB ] [ VIRT MEM : 9.687592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1731.819887 s ] [ CPU TIME: 120692.719276 s ] <<<<< .. * Number of selectors 1310710 * Number of comb teeth 100 * pt2_n_tasks_max 132 * PT2 Energy denominator -295.3802056803357 .. >>>>> [ RES MEM : 4.153385 GB ] [ VIRT MEM : 9.805271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1732.515844 s ] [ CPU TIME: 120741.793835 s ] <<<<< .. * Number of generators 1310710 .. >>>>> [ RES MEM : 4.153385 GB ] [ VIRT MEM : 9.805271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1732.519099 s ] [ CPU TIME: 120742.027931 s ] <<<<< .. * Number of selectors 1310710 * Number of comb teeth 100 * pt2_n_tasks_max 132 * Number of tasks 1671633 * Number of fragmented tasks 23351 * Number of threads for PT2 72 * Memory (Gb) 14.20525147654116 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -295.5280668701 0.180E-02 0.9411620568 0.0251895825 156.8867 4 -295.5283903605 0.126E-02 0.9400024048 0.0253052909 177.3586 5 -295.5279952670 0.973E-03 0.9375039312 0.0252204417 195.4637 6 -295.5287516016 0.112E-02 0.9416730263 0.0253535032 229.5527 8 -295.5275428552 0.115E-02 0.9296544381 0.0252926958 250.2466 11 -295.5281441893 0.129E-02 0.9319242047 0.0254434903 275.2099 13 -295.5288709449 0.121E-02 0.9361597737 0.0255621918 288.1108 14 -295.5288659785 0.110E-02 0.9355869976 0.0255737114 326.8699 18 -295.5289430674 0.112E-02 0.9364014156 0.0255798995 330.7657 19 -295.5285778506 0.111E-02 0.9344109534 0.0255123119 358.5279 20 -295.5284810411 0.106E-02 0.9340987211 0.0254890847 375.9597 22 -295.5284792483 0.963E-03 0.9345036596 0.0254748086 395.0045 24 -295.5283336130 0.886E-03 0.9335825266 0.0254525201 396.7967 25 -295.5280988195 0.882E-03 0.9320837402 0.0254148821 407.7857 26 -295.5281109791 0.847E-03 0.9324731585 0.0254099343 418.4137 27 -295.5281975453 0.858E-03 0.9339455168 0.0254048238 421.4547 28 -295.5281623339 0.827E-03 0.9335536365 0.0254083514 450.9248 29 -295.5278615849 0.854E-03 0.9318132882 0.0253485002 452.4387 30 -295.5281523144 0.875E-03 0.9335064619 0.0253945940 491.5647 33 -295.5280728848 0.801E-03 0.9326856323 0.0253927403 509.6247 34 -295.5280036107 0.777E-03 0.9316839569 0.0254014142 533.2628 36 -295.5280370572 0.734E-03 0.9321005553 0.0253992759 535.2213 37 -295.5280097600 0.715E-03 0.9319948465 0.0253968547 539.5399 38 -295.5281619889 0.672E-03 0.9331288805 0.0254162206 551.1658 40 -295.5279853785 0.652E-03 0.9322612306 0.0253826488 563.3197 41 -295.5280127841 0.637E-03 0.9322609177 0.0253911446 567.7127 42 -295.5280278455 0.622E-03 0.9325230927 0.0253957024 598.5007 43 -295.5279779643 0.609E-03 0.9320365746 0.0253895062 615.1892 47 -295.5278561078 0.553E-03 0.9317478286 0.0253577806 618.3498 48 -295.5278960385 0.543E-03 0.9318914258 0.0253649782 654.5547 50 -295.5277273191 0.548E-03 0.9311728431 0.0253225518 669.0767 54 -295.5277982761 0.506E-03 0.9320816762 0.0253205640 679.6237 58 -295.5277131711 0.478E-03 0.9318291894 0.0253029246 696.6056 62 -295.5277908104 0.447E-03 0.9319256089 0.0253315216 718.7368 63 -295.5277832267 0.439E-03 0.9318978650 0.0253294299 730.1807 67 -295.5277192412 0.421E-03 0.9316617759 0.0253130396 735.8678 68 -295.5277297756 0.415E-03 0.9318367059 0.0253100858 745.1777 69 -295.5277497977 0.401E-03 0.9317316576 0.0253190628 756.2907 71 -295.5277697267 0.393E-03 0.9321252920 0.0253183158 772.3508 74 -295.5277710910 0.387E-03 0.9319540927 0.0253220688 775.6977 76 -295.5278373730 0.383E-03 0.9325829634 0.0253260982 778.4628 77 -295.5277835097 0.368E-03 0.9320641080 0.0253228259 803.6370 80 -295.5278674721 0.363E-03 0.9323351446 0.0253434284 814.4618 81 -295.5279159437 0.362E-03 0.9329195651 0.0253461126 822.6617 84 -295.5278535244 0.358E-03 0.9325068579 0.0253366240 826.4277 86 -295.5278698963 0.350E-03 0.9325405605 0.0253411209 835.3168 87 -295.5279364140 0.353E-03 0.9329026218 0.0253534627 855.5797 91 -295.5278045360 0.345E-03 0.9318865544 0.0253327643 881.6908 95 -295.5277971318 0.338E-03 0.9319126892 0.0253271901 886.6207 97 -295.5278122049 0.337E-03 0.9322908362 0.0253227535 903.0492 101 -295.5279251784 0.335E-03 0.9333571373 0.0253335930 922.6547 103 -295.5278810470 0.330E-03 0.9329539578 0.0253284812 949.6367 105 -295.5279187775 0.329E-03 0.9329546411 0.0253402131 952.1467 114 -295.5280025268 0.310E-03 0.9330394331 0.0253631474 982.1508 119 -295.5279509588 0.305E-03 0.9328243636 0.0253534397 994.0527 122 -295.5278730331 0.313E-03 0.9321004795 0.0253440854 1001.6207 123 -295.5278483935 0.312E-03 0.9318904572 0.0253414684 1029.5377 124 -295.5278169463 0.311E-03 0.9315420656 0.0253392752 1040.9308 126 -295.5278639310 0.314E-03 0.9318312834 0.0253467418 1079.4407 137 -295.5278942899 0.296E-03 0.9319526878 0.0253528392 1099.2847 142 -295.5279297984 0.291E-03 0.9321947897 0.0253585018 1107.3857 143 -295.5279214538 0.289E-03 0.9321070502 0.0253574903 1112.7887 144 -295.5279423788 0.288E-03 0.9321947137 0.0253615483 1123.8586 146 -295.5279203102 0.284E-03 0.9319771360 0.0253591073 1147.0610 147 -295.5278909299 0.284E-03 0.9317088488 0.0253558654 1164.1860 156 -295.5279067228 0.275E-03 0.9318145180 0.0253583846 1170.6459 157 -295.5279176174 0.273E-03 0.9318593849 0.0253604567 1184.1075 159 -295.5278520585 0.267E-03 0.9314032366 0.0253506008 1204.3397 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.829823 GB ] [ VIRT MEM : 10.387577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2942.126236 s ] [ CPU TIME: 207114.055705 s ] <<<<< .. * Number of generators 1310710 .. >>>>> [ RES MEM : 4.829823 GB ] [ VIRT MEM : 10.387577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2942.129483 s ] [ CPU TIME: 207114.285980 s ] <<<<< .. * Number of selectors 1310710 * Number of comb teeth 100 * pt2_n_tasks_max 132 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8414941601830130 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.38020568 # PT2 -0.14764638 0.00026728 # rPT2 -0.14399599 0.00026067 # # E+PT2 -295.52785206 0.00026728 # E+rPT2 -295.52420167 0.00026067 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 4.693157739852626E-003 E = -295.380205680336 Variance = 0.931403236630125 PT norm = 0.159218720124602 PT2 = -0.147646378171257 rPT2 = -0.143995993224729 E+PT2 = -295.527852058507 +/- 2.672778962551542E-004 E+rPT2 = -295.524201673560 +/- 2.606697611886925E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1115.44180344384 Vee = 312.315020810247 Vecp = 0.000000000000000E+000 T = 294.888902142304 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1463 -295.57577679 -0.1505 -295.57730328 -0.1591 -295.58214554 -0.1862 -295.56910595 -0.2395 -295.56235827 -0.3070 -295.56050932 -0.3797 -295.55865261 =========== =================== * Number of unique beta determinants 377567 * Number of unique alpha determinants 385643 .. >>>>> [ RES MEM : 4.801319 GB ] [ VIRT MEM : 10.732029 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2997.380350 s ] [ CPU TIME: 211000.382298 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2621440 * Number of threads for diagonalization 72 * Memory(Gb) 4.615936353802681 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -295.3802056820 0.004693 0.306E-03 2 -295.3816682377 0.005052 0.115E-04 3 -295.3816831946 0.005067 0.188E-05 4 -295.3816865850 0.005109 0.338E-06 5 -295.3816874410 0.005141 0.657E-07 6 -295.3816875680 0.005145 0.680E-08 7 -295.3816875831 0.005148 0.970E-09 8 -295.3816875855 0.005149 0.216E-09 9 -295.3816875861 0.005150 0.351E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.253052 GB ] [ VIRT MEM : 13.773666 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3477.847013 s ] [ CPU TIME: 244215.516096 s ] <<<<< .. .. >>>>> [ RES MEM : 4.909370 GB ] [ VIRT MEM : 10.842503 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3478.103330 s ] [ CPU TIME: 244222.310981 s ] <<<<< .. * Energy of state 1 -295.3816875860693 * S^2 of state 1 0.5150305498323302E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.899677 GB ] [ VIRT MEM : 10.829300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3512.012153 s ] [ CPU TIME: 244695.144750 s ] <<<<< .. * Number of generators 2621390 .. >>>>> [ RES MEM : 4.899677 GB ] [ VIRT MEM : 10.829300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3512.018443 s ] [ CPU TIME: 244695.596704 s ] <<<<< .. * Number of selectors 2621390 * Number of comb teeth 100 * pt2_n_tasks_max 263 * PT2 Energy denominator -295.3816875860693 .. >>>>> [ RES MEM : 5.145866 GB ] [ VIRT MEM : 11.075363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3513.631693 s ] [ CPU TIME: 244794.581877 s ] <<<<< .. * Number of generators 2621390 .. >>>>> [ RES MEM : 5.145866 GB ] [ VIRT MEM : 11.075363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3513.637921 s ] [ CPU TIME: 244795.029564 s ] <<<<< .. * Number of selectors 2621390 * Number of comb teeth 100 * pt2_n_tasks_max 263 * Number of tasks 3238744 * Number of fragmented tasks 23587 * Number of threads for PT2 72 * Memory (Gb) 25.49444196112454 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -295.5284810050 0.302E-02 0.9178921706 0.0254575841 287.5878 4 -295.5290832494 0.228E-02 0.9237304958 0.0254687708 304.1053 5 -295.5288739155 0.174E-02 0.9215136614 0.0254309528 375.0848 6 -295.5278175230 0.179E-02 0.9141382655 0.0252702277 388.2877 7 -295.5276740319 0.151E-02 0.9123245929 0.0252543852 421.5437 8 -295.5276086413 0.138E-02 0.9133562149 0.0252089941 495.5149 9 -295.5282488963 0.138E-02 0.9199315108 0.0252531957 532.6355 11 -295.5281814439 0.117E-02 0.9182790102 0.0252540587 556.9748 12 -295.5280166702 0.102E-02 0.9185689287 0.0251811733 570.3360 13 -295.5290248815 0.139E-02 0.9258212656 0.0253427164 606.4479 14 -295.5292774316 0.131E-02 0.9273687365 0.0253831029 640.7300 15 -295.5289766665 0.126E-02 0.9262086912 0.0253135761 683.5011 17 -295.5291475052 0.115E-02 0.9274704496 0.0253386717 690.7067 18 -295.5288946632 0.111E-02 0.9258086925 0.0252945029 707.1350 19 -295.5287336740 0.106E-02 0.9243052971 0.0252768781 726.2479 20 -295.5287603031 0.100E-02 0.9238568897 0.0252965321 778.8950 22 -295.5286166649 0.915E-03 0.9228656293 0.0252693909 815.2630 24 -295.5283903128 0.853E-03 0.9216854830 0.0252260385 898.7787 27 -295.5284120173 0.773E-03 0.9221329976 0.0252314376 907.8029 28 -295.5284138103 0.745E-03 0.9223584977 0.0252245816 941.0909 29 -295.5285419812 0.730E-03 0.9231196017 0.0252510288 976.8679 30 -295.5284568685 0.710E-03 0.9226425721 0.0252388443 1033.7120 32 -295.5285305246 0.667E-03 0.9235292814 0.0252511788 1037.1334 33 -295.5288004102 0.672E-03 0.9252774895 0.0252905520 1061.6919 34 -295.5287942700 0.652E-03 0.9254031724 0.0252817439 1089.9382 35 -295.5288108749 0.633E-03 0.9257018954 0.0252816614 1137.3639 36 -295.5287831755 0.616E-03 0.9254609748 0.0252796532 1174.4140 41 -295.5289990227 0.592E-03 0.9264726736 0.0253246342 1260.1739 43 -295.5292008331 0.581E-03 0.9286955761 0.0253376690 1294.9769 45 -295.5293263196 0.576E-03 0.9299127317 0.0253500723 1306.4735 47 -295.5293548569 0.552E-03 0.9301930713 0.0253554155 1323.3984 48 -295.5292526577 0.550E-03 0.9295035399 0.0253394707 1340.1759 49 -295.5291886255 0.546E-03 0.9289668443 0.0253313107 1369.1581 50 -295.5291533052 0.536E-03 0.9289937782 0.0253212505 1370.8735 51 -295.5289920284 0.550E-03 0.9275859917 0.0253054465 1431.2809 54 -295.5288098079 0.512E-03 0.9269964262 0.0252581072 1487.8779 58 -295.5288202354 0.478E-03 0.9273762887 0.0252534187 1506.6469 60 -295.5288318045 0.462E-03 0.9272125370 0.0252596337 1517.3180 63 -295.5289997810 0.449E-03 0.9285334483 0.0252849447 1556.7771 68 -295.5289749190 0.425E-03 0.9289654382 0.0252704663 1571.9149 69 -295.5288691404 0.432E-03 0.9281684014 0.0252542820 1632.7237 74 -295.5287331370 0.405E-03 0.9274441233 0.0252264357 1647.4081 76 -295.5286680153 0.397E-03 0.9273014140 0.0252102428 1704.9120 77 -295.5286296371 0.394E-03 0.9269539710 0.0252056830 1717.8827 78 -295.5286182422 0.389E-03 0.9270089704 0.0252011332 1732.1417 80 -295.5286920969 0.382E-03 0.9275489973 0.0252074100 1764.3459 85 -295.5286848190 0.368E-03 0.9278391971 0.0251991175 1794.1399 87 -295.5286387099 0.363E-03 0.9274258166 0.0251945321 1821.3459 91 -295.5286599540 0.357E-03 0.9273547041 0.0252035916 1856.6963 92 -295.5286597998 0.353E-03 0.9273821343 0.0252029863 1871.4440 93 -295.5286696024 0.349E-03 0.9275414504 0.0252020369 1903.6859 96 -295.5285697887 0.347E-03 0.9270019460 0.0251822415 1910.3219 100 -295.5284669810 0.336E-03 0.9261978714 0.0251673851 1940.9020 103 -295.5284675864 0.329E-03 0.9263024947 0.0251645586 1998.9064 107 -295.5284890788 0.319E-03 0.9262748457 0.0251720778 2015.1459 112 -295.5284874290 0.308E-03 0.9263088829 0.0251698353 2016.4594 113 -295.5284368288 0.309E-03 0.9259262368 0.0251636517 2052.9259 114 -295.5284086148 0.308E-03 0.9256814395 0.0251599003 2057.3788 115 -295.5284560051 0.309E-03 0.9260108238 0.0251672017 2108.4154 120 -295.5283744734 0.299E-03 0.9253571170 0.0251563104 2132.0820 122 -295.5283180901 0.297E-03 0.9250015736 0.0251464999 2150.2139 123 -295.5283296756 0.294E-03 0.9251695265 0.0251464302 2180.5364 124 -295.5282762385 0.297E-03 0.9247937053 0.0251387392 2182.9241 125 -295.5282977228 0.295E-03 0.9250142085 0.0251402777 2200.5157 126 -295.5282878515 0.293E-03 0.9248144478 0.0251422503 2221.2519 127 -295.5282709514 0.291E-03 0.9246453816 0.0251410379 2232.4491 128 -295.5282563073 0.289E-03 0.9245073597 0.0251396127 2270.6573 133 -295.5283785698 0.290E-03 0.9252801868 0.0251607953 2285.3748 138 -295.5283579100 0.284E-03 0.9253617733 0.0251536129 2304.7059 139 -295.5283470673 0.282E-03 0.9252681098 0.0251521448 2310.5589 141 -295.5283853437 0.279E-03 0.9254309816 0.0251593657 2346.9621 143 -295.5284640825 0.275E-03 0.9261089332 0.0251674337 2352.1973 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 6.337265 GB ] [ VIRT MEM : 11.513798 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5876.205757 s ] [ CPU TIME: 413107.485947 s ] <<<<< .. * Number of generators 2621390 .. >>>>> [ RES MEM : 6.337265 GB ] [ VIRT MEM : 11.513798 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5876.212007 s ] [ CPU TIME: 413107.928821 s ] <<<<< .. * Number of selectors 2621390 * Number of comb teeth 100 * pt2_n_tasks_max 263 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8424614019047981 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.38168759 # PT2 -0.14683612 0.00027538 # rPT2 -0.14323009 0.00026862 # # E+PT2 -295.52852370 0.00027538 # E+rPT2 -295.52491768 0.00026862 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 5.150305498323302E-003 E = -295.381687586069 Variance = 0.926551501373096 PT norm = 0.158670834096880 PT2 = -0.146836115522192 rPT2 = -0.143230092607149 E+PT2 = -295.528523701591 +/- 2.753798385096561E-004 E+rPT2 = -295.524917678676 +/- 2.686170199450598E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1115.44509472774 Vee = 312.313037212551 Vecp = 0.000000000000000E+000 T = 294.892695118164 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1440 -295.65881688 -0.1463 -295.59177164 -0.1505 -295.58280583 -0.1591 -295.58373561 -0.1862 -295.57035900 -0.2395 -295.56324407 -0.3070 -295.56117586 =========== =================== * Number of unique beta determinants 724420 * Number of unique alpha determinants 727607 .. >>>>> [ RES MEM : 7.180904 GB ] [ VIRT MEM : 13.660797 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6046.134307 s ] [ CPU TIME: 424886.125972 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 72 * Memory(Gb) 9.102713584899902 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -295.3816875870 0.005150 0.274E-03 2 -295.3830507351 0.005532 0.727E-05 3 -295.3830602800 0.005539 0.113E-05 4 -295.3830621830 0.005562 0.127E-06 5 -295.3830625523 0.005581 0.341E-07 6 -295.3830626205 0.005583 0.416E-08 7 -295.3830626302 0.005583 0.608E-09 8 -295.3830626317 0.005583 0.112E-09 9 -295.3830626321 0.005584 0.278E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 10.900120 GB ] [ VIRT MEM : 18.551346 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7539.360982 s ] [ CPU TIME: 528389.165408 s ] <<<<< .. .. >>>>> [ RES MEM : 6.056561 GB ] [ VIRT MEM : 12.533752 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7539.865388 s ] [ CPU TIME: 528396.148781 s ] <<<<< .. * Energy of state 1 -295.3830626320556 * S^2 of state 1 0.5583512931362335E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 6.086269 GB ] [ VIRT MEM : 12.573910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7607.704441 s ] [ CPU TIME: 529300.402755 s ] <<<<< .. * Number of generators 5242724 .. >>>>> [ RES MEM : 6.086269 GB ] [ VIRT MEM : 12.573910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7607.716576 s ] [ CPU TIME: 529301.273889 s ] <<<<< .. * Number of selectors 5242724 * Number of comb teeth 100 * pt2_n_tasks_max 525 * PT2 Energy denominator -295.3830626320556 .. >>>>> [ RES MEM : 6.806740 GB ] [ VIRT MEM : 12.666737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7611.164239 s ] [ CPU TIME: 529470.908923 s ] <<<<< .. * Number of generators 5242724 .. >>>>> [ RES MEM : 6.806740 GB ] [ VIRT MEM : 12.666737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7611.176095 s ] [ CPU TIME: 529470.920692 s ] <<<<< .. * Number of selectors 5242724 * Number of comb teeth 100 * pt2_n_tasks_max 525 * Number of tasks 6276602 * Number of fragmented tasks 23723 * Number of threads for PT2 72 * Memory (Gb) 25.77038301333785 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -295.5277349700 0.707E-03 0.9264897678 0.0245189889 509.9585 4 -295.5273521055 0.603E-03 0.9194669896 0.0245708583 675.6466 5 -295.5274208349 0.462E-03 0.9205789099 0.0245734810 790.3452 6 -295.5278031481 0.548E-03 0.9234453883 0.0246160816 851.3155 7 -295.5285171204 0.876E-03 0.9245622904 0.0248242633 963.2506 8 -295.5289614851 0.839E-03 0.9238701874 0.0249821328 1048.9034 9 -295.5291244159 0.756E-03 0.9251338011 0.0250001351 1146.4210 11 -295.5297314984 0.850E-03 0.9281624240 0.0251043247 1174.1714 12 -295.5298347786 0.772E-03 0.9279588528 0.0251426243 1262.9384 13 -295.5298665176 0.709E-03 0.9283643508 0.0251458195 1345.7854 14 -295.5295002858 0.754E-03 0.9262517819 0.0250833650 1422.1045 15 -295.5294739475 0.702E-03 0.9267585823 0.0250479125 1540.4765 17 -295.5295145368 0.646E-03 0.9262846232 0.0250846969 1543.9465 18 -295.5295869556 0.612E-03 0.9258910472 0.0251226611 1650.8261 19 -295.5294872462 0.588E-03 0.9249782856 0.0251145360 1715.6633 20 -295.5292104631 0.620E-03 0.9244152368 0.0250312108 1812.5837 21 -295.5290376384 0.615E-03 0.9226529412 0.0250205881 1819.2756 22 -295.5291806908 0.604E-03 0.9242405594 0.0250207798 1861.0748 23 -295.5293801728 0.611E-03 0.9259435909 0.0250457062 1893.3497 24 -295.5293274605 0.587E-03 0.9253635931 0.0250447352 1982.6476 25 -295.5292516594 0.552E-03 0.9247824536 0.0250401411 2023.6696 27 -295.5289203217 0.573E-03 0.9229112487 0.0249739602 2111.8491 28 -295.5287756720 0.571E-03 0.9216697087 0.0249557305 2213.0499 29 -295.5286370794 0.568E-03 0.9207480923 0.0249273347 2241.2325 30 -295.5286681320 0.550E-03 0.9203003322 0.0249503277 2292.5556 31 -295.5286415725 0.532E-03 0.9206682285 0.0249361317 2365.9259 32 -295.5285878612 0.518E-03 0.9201708771 0.0249324289 2554.1885 35 -295.5286876120 0.501E-03 0.9203215466 0.0249491608 2587.0885 36 -295.5287601487 0.492E-03 0.9204482951 0.0249714373 2632.7747 37 -295.5287713839 0.479E-03 0.9205825292 0.0249730752 2670.9495 39 -295.5288815595 0.494E-03 0.9215281519 0.0249846417 2739.9716 40 -295.5289616646 0.488E-03 0.9216681003 0.0250058708 2773.0445 41 -295.5289425362 0.476E-03 0.9216993792 0.0249967542 2880.4827 42 -295.5288803994 0.469E-03 0.9217101206 0.0249795882 2895.2117 43 -295.5287985374 0.465E-03 0.9214642685 0.0249581782 3001.4964 44 -295.5288393767 0.451E-03 0.9215819318 0.0249674225 3016.2395 47 -295.5289169451 0.452E-03 0.9223618890 0.0249717138 3123.0335 48 -295.5289297928 0.442E-03 0.9223507015 0.0249757660 3144.8565 49 -295.5288592422 0.437E-03 0.9214255311 0.0249744442 3206.5656 50 -295.5288686412 0.428E-03 0.9213993680 0.0249769665 3270.0775 52 -295.5290238918 0.431E-03 0.9222202620 0.0250097896 3288.9590 54 -295.5289468796 0.420E-03 0.9219722265 0.0249921437 3414.8348 58 -295.5286641013 0.423E-03 0.9197952630 0.0249516546 3439.0634 60 -295.5285651559 0.415E-03 0.9188783368 0.0249402773 3451.8414 61 -295.5285877858 0.409E-03 0.9189186913 0.0249450227 3490.6687 62 -295.5284715110 0.398E-03 0.9181317255 0.0249262437 3548.0935 63 -295.5285352837 0.397E-03 0.9189149088 0.0249296622 3618.9993 65 -295.5285287666 0.385E-03 0.9191096699 0.0249243613 3659.3965 68 -295.5286828243 0.381E-03 0.9201682338 0.0249470043 3672.0675 69 -295.5286921042 0.375E-03 0.9204416164 0.0249463295 3706.4573 70 -295.5286179041 0.377E-03 0.9196973690 0.0249434076 3720.2384 71 -295.5286879878 0.378E-03 0.9201761829 0.0249532386 3781.5494 73 -295.5286452326 0.369E-03 0.9197156265 0.0249502874 3868.5731 77 -295.5285965622 0.361E-03 0.9193110471 0.0249408045 3956.6055 78 -295.5285824264 0.357E-03 0.9190722738 0.0249409235 3997.6837 80 -295.5286749592 0.345E-03 0.9198592599 0.0249518677 4051.5859 81 -295.5287306522 0.345E-03 0.9203514364 0.0249562495 4082.6316 83 -295.5287227964 0.342E-03 0.9202716548 0.0249562896 4088.1388 84 -295.5287298025 0.338E-03 0.9203758466 0.0249549734 4189.7756 85 -295.5287229264 0.334E-03 0.9201415259 0.0249571045 4196.5418 86 -295.5287114107 0.330E-03 0.9201477152 0.0249532955 4222.1460 88 -295.5288162446 0.331E-03 0.9208835983 0.0249662765 4249.8548 89 -295.5287770672 0.330E-03 0.9205444870 0.0249617001 4253.0033 91 -295.5286373735 0.331E-03 0.9196540254 0.0249381293 4351.8393 93 -295.5286527189 0.324E-03 0.9197111840 0.0249421961 4366.4742 96 -295.5286994255 0.316E-03 0.9202634112 0.0249447384 4421.4146 97 -295.5286830334 0.313E-03 0.9201771997 0.0249411254 4451.8225 98 -295.5286620178 0.310E-03 0.9201715592 0.0249342756 4479.6076 100 -295.5286765525 0.307E-03 0.9202282164 0.0249367515 4499.7724 103 -295.5286953207 0.299E-03 0.9202979388 0.0249389293 4558.2645 104 -295.5287126496 0.296E-03 0.9205676782 0.0249388200 4587.2724 105 -295.5287173329 0.293E-03 0.9205772577 0.0249407087 4678.0475 111 -295.5286437166 0.287E-03 0.9207179533 0.0249133824 4717.9245 112 -295.5286304328 0.285E-03 0.9206778238 0.0249094206 4736.6336 113 -295.5286020430 0.284E-03 0.9204042776 0.0249068491 4747.7908 114 -295.5286023865 0.282E-03 0.9203621381 0.0249075269 4784.1241 115 -295.5285902601 0.279E-03 0.9203315886 0.0249045835 4791.0908 118 -295.5285138430 0.276E-03 0.9198917647 0.0248916805 4828.4320 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.550507 GB ] [ VIRT MEM : 13.689926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12460.262696 s ] [ CPU TIME: 874900.354339 s ] <<<<< .. * Number of generators 5242724 .. >>>>> [ RES MEM : 8.550507 GB ] [ VIRT MEM : 13.689926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12460.273937 s ] [ CPU TIME: 874900.365495 s ] <<<<< .. * Number of selectors 5242724 * Number of comb teeth 100 * pt2_n_tasks_max 525 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8439286562511821 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.38306263 # PT2 -0.14543570 0.00027390 # rPT2 -0.14190369 0.00026725 # # E+PT2 -295.52849833 0.00027390 # E+rPT2 -295.52496633 0.00026725 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 5.583512931362335E-003 E = -295.383062632056 Variance = 0.919724673330407 PT norm = 0.157766151812576 PT2 = -0.145435700282366 rPT2 = -0.141903694804560 E+PT2 = -295.528498332338 +/- 2.739001050359807E-004 E+rPT2 = -295.524966326860 +/- 2.672482536028008E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1115.44758207421 Vee = 312.310951961199 Vecp = 0.000000000000000E+000 T = 294.895892670006 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1432 -295.53017092 -0.1440 -295.57177174 -0.1463 -295.58021223 -0.1505 -295.57986980 -0.1591 -295.58249990 -0.1862 -295.57065558 -0.2395 -295.56365256 =========== =================== * Number of unique beta determinants 1291354 * Number of unique alpha determinants 1338708 .. >>>>> [ RES MEM : 9.602661 GB ] [ VIRT MEM : 16.891979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13093.621382 s ] [ CPU TIME: 918822.651532 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 72 * Memory(Gb) 17.86112578585744 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -295.3830626324 0.005584 0.241E-03 2 -295.3843099068 0.006038 0.486E-05 3 -295.3843165652 0.006044 0.779E-06 4 -295.3843176822 0.006057 0.363E-07 5 -295.3843177877 0.006064 0.142E-07 6 -295.3843178172 0.006067 0.266E-08 7 -295.3843178247 0.006068 0.491E-09 8 -295.3843178260 0.006069 0.850E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 18.722435 GB ] [ VIRT MEM : 28.833370 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18073.614319 s ] [ CPU TIME: 1265095.080022 s ] <<<<< .. .. >>>>> [ RES MEM : 9.503799 GB ] [ VIRT MEM : 16.800152 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18074.526232 s ] [ CPU TIME: 1265101.996466 s ] <<<<< .. * Energy of state 1 -295.3843178260325 * S^2 of state 1 0.6068525191629725E-02 * Saved determinants 10485760 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.037949 GB ] [ VIRT MEM : 13.166046 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18218.492956 s ] [ CPU TIME: 1266855.886236 s ] <<<<< .. * Number of generators 10485274 .. >>>>> [ RES MEM : 8.037949 GB ] [ VIRT MEM : 13.166046 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18218.516018 s ] [ CPU TIME: 1266857.542820 s ] <<<<< .. * Number of selectors 10485274 * Number of comb teeth 100 * pt2_n_tasks_max 870 * PT2 Energy denominator -295.3843178260325 .. >>>>> [ RES MEM : 9.091343 GB ] [ VIRT MEM : 14.220257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18225.267886 s ] [ CPU TIME: 1267192.086892 s ] <<<<< .. * Number of generators 10485274 .. >>>>> [ RES MEM : 9.091343 GB ] [ VIRT MEM : 14.220257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18225.289882 s ] [ CPU TIME: 1267192.108775 s ] <<<<< .. * Number of selectors 10485274 * Number of comb teeth 100 * pt2_n_tasks_max 870 * Number of tasks 12044031 * Number of fragmented tasks 23802 * Number of threads for PT2 72 * Memory (Gb) 25.53442908070981 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -295.5333252638 0.177E-02 0.9464674465 0.0253765956 1211.9346 4 -295.5323639097 0.145E-02 0.9362016839 0.0253311922 1434.8227 5 -295.5320837135 0.114E-02 0.9320816313 0.0253439655 1653.8100 6 -295.5331137195 0.142E-02 0.9379583016 0.0255145087 1945.4685 7 -295.5329417081 0.120E-02 0.9391880051 0.0254169622 2162.3140 8 -295.5324520819 0.109E-02 0.9333006016 0.0254240130 2373.0597 9 -295.5319790609 0.107E-02 0.9310732475 0.0253264040 2650.3145 10 -295.5307249445 0.159E-02 0.9231534112 0.0251232725 2755.2252 11 -295.5307184013 0.143E-02 0.9239727724 0.0250952570 2826.1066 12 -295.5303874598 0.135E-02 0.9216490205 0.0250497204 3062.0377 13 -295.5301313683 0.126E-02 0.9205520227 0.0249977983 3275.7166 14 -295.5300054071 0.117E-02 0.9193942493 0.0249805128 3464.5061 15 -295.5304704694 0.122E-02 0.9239190604 0.0250134157 3683.7222 17 -295.5309523218 0.112E-02 0.9284166594 0.0250602095 3751.3245 18 -295.5305004451 0.115E-02 0.9232705976 0.0250436090 3944.5156 19 -295.5304739924 0.107E-02 0.9234390324 0.0250209689 4109.7016 20 -295.5302469381 0.104E-02 0.9222555247 0.0249833170 4393.5276 22 -295.5304313180 0.982E-03 0.9229107166 0.0250240839 4536.9317 23 -295.5302889916 0.948E-03 0.9224056111 0.0249905688 4607.9678 24 -295.5302678141 0.879E-03 0.9228129878 0.0249767520 4774.2517 25 -295.5300173137 0.880E-03 0.9210033446 0.0249433303 4882.7656 27 -295.5300710597 0.814E-03 0.9221215320 0.0249374631 5140.7377 28 -295.5301440512 0.788E-03 0.9233717300 0.0249288583 5346.3741 29 -295.5299774777 0.778E-03 0.9226313707 0.0248910387 5522.7406 30 -295.5299547517 0.752E-03 0.9221508977 0.0248926765 5700.6070 31 -295.5299664308 0.727E-03 0.9223003981 0.0248939285 5786.8799 32 -295.5298750476 0.710E-03 0.9215667852 0.0248820407 5954.3645 33 -295.5299111111 0.685E-03 0.9229874828 0.0248531254 6037.4983 34 -295.5298275885 0.670E-03 0.9223187063 0.0248450445 6244.8416 35 -295.5298575579 0.651E-03 0.9219574609 0.0248643195 6300.1408 36 -295.5297231445 0.647E-03 0.9209807429 0.0248475334 6446.8956 37 -295.5297321005 0.625E-03 0.9208718196 0.0248528816 6499.1267 39 -295.5296334617 0.596E-03 0.9203583981 0.0248293464 6600.1116 40 -295.5296852867 0.584E-03 0.9209719995 0.0248327252 6697.9716 41 -295.5295162917 0.594E-03 0.9200776109 0.0247983464 6876.2716 42 -295.5294252885 0.587E-03 0.9195408052 0.0247820243 7079.9242 43 -295.5292203551 0.611E-03 0.9183227809 0.0247450317 7196.6576 44 -295.5292736893 0.599E-03 0.9186492527 0.0247566290 7238.9467 45 -295.5292349024 0.587E-03 0.9186821113 0.0247419105 7356.0197 47 -295.5291019690 0.574E-03 0.9182707425 0.0247068929 7541.5533 48 -295.5290757667 0.562E-03 0.9179617188 0.0247044881 7604.8757 49 -295.5291433172 0.555E-03 0.9183313684 0.0247196899 7640.2117 50 -295.5291722500 0.544E-03 0.9182652599 0.0247293530 7790.3466 51 -295.5292019687 0.534E-03 0.9182496347 0.0247390696 7905.1529 52 -295.5291984512 0.524E-03 0.9182899499 0.0247378208 7969.2106 53 -295.5292118409 0.514E-03 0.9185562628 0.0247380631 7983.9384 54 -295.5292332387 0.505E-03 0.9186776682 0.0247420321 8093.0478 55 -295.5290643107 0.524E-03 0.9173463416 0.0247206004 8191.7809 58 -295.5291288877 0.500E-03 0.9178422064 0.0247321714 8352.5796 60 -295.5292136127 0.515E-03 0.9187709035 0.0247365199 8420.5616 61 -295.5292451707 0.507E-03 0.9189188890 0.0247448235 8469.5386 63 -295.5293684056 0.490E-03 0.9197886259 0.0247649549 8646.4657 67 -295.5293567706 0.464E-03 0.9201241469 0.0247554010 8745.9148 68 -295.5294115130 0.460E-03 0.9204095365 0.0247651197 8805.9766 69 -295.5294995040 0.462E-03 0.9209528371 0.0247791070 8932.6238 70 -295.5295550774 0.449E-03 0.9212209848 0.0247897967 9003.6187 71 -295.5294960296 0.446E-03 0.9206957248 0.0247842575 9037.3207 72 -295.5294563562 0.442E-03 0.9204290907 0.0247781966 9147.0469 74 -295.5294118640 0.433E-03 0.9198285489 0.0247772843 9275.4820 75 -295.5293811684 0.428E-03 0.9196724012 0.0247719657 9283.3659 77 -295.5293642088 0.420E-03 0.9192918467 0.0247746597 9467.0007 78 -295.5293262672 0.416E-03 0.9190210305 0.0247688664 9609.3226 80 -295.5293716453 0.404E-03 0.9191137498 0.0247807340 9704.1228 81 -295.5293675958 0.399E-03 0.9190781721 0.0247804930 9717.4405 82 -295.5293508119 0.394E-03 0.9192199223 0.0247724406 9777.2357 83 -295.5293262436 0.390E-03 0.9189911093 0.0247688958 9846.0747 84 -295.5292910775 0.387E-03 0.9188037022 0.0247623244 9895.8966 85 -295.5292834545 0.383E-03 0.9187033570 0.0247618235 9942.0900 86 -295.5292879022 0.378E-03 0.9188027381 0.0247616914 10052.8486 87 -295.5292675558 0.374E-03 0.9186543741 0.0247579501 10153.8507 89 -295.5293157233 0.370E-03 0.9189985848 0.0247656719 10220.1526 91 -295.5292919626 0.380E-03 0.9186698903 0.0247684292 10367.0714 93 -295.5292613009 0.373E-03 0.9181787839 0.0247695953 10406.7013 95 -295.5292585173 0.366E-03 0.9182853546 0.0247673669 10441.4864 96 -295.5292872481 0.364E-03 0.9186941677 0.0247676604 10586.1216 97 -295.5292351183 0.364E-03 0.9184750445 0.0247558869 10630.9017 100 -295.5292324794 0.354E-03 0.9182884291 0.0247584120 10656.3606 101 -295.5292327711 0.351E-03 0.9183624340 0.0247577889 10750.7293 103 -295.5292092937 0.345E-03 0.9181099048 0.0247561117 10892.9517 104 -295.5292082177 0.342E-03 0.9179787840 0.0247587887 10965.8456 105 -295.5292644334 0.343E-03 0.9182782351 0.0247685848 11134.6796 110 -295.5293056915 0.331E-03 0.9189156170 0.0247659004 11189.9956 111 -295.5293207376 0.328E-03 0.9189360514 0.0247701964 11235.8901 112 -295.5293272906 0.326E-03 0.9189171257 0.0247720522 11309.0567 113 -295.5293835101 0.328E-03 0.9192631051 0.0247821095 11350.0826 114 -295.5293807256 0.325E-03 0.9193280346 0.0247803255 11377.0967 115 -295.5293451489 0.324E-03 0.9190765308 0.0247746797 11457.1689 118 -295.5292733095 0.318E-03 0.9185866648 0.0247638332 11498.1838 119 -295.5292441307 0.317E-03 0.9183093218 0.0247610314 11548.3857 120 -295.5292535804 0.314E-03 0.9183189146 0.0247633385 11695.2216 122 -295.5292600568 0.309E-03 0.9184206169 0.0247631593 11729.1843 123 -295.5292456090 0.307E-03 0.9182263942 0.0247624025 11838.5112 124 -295.5291862686 0.311E-03 0.9177852103 0.0247541553 11961.8817 126 -295.5292034170 0.306E-03 0.9178428439 0.0247576917 12111.7518 128 -295.5291904111 0.301E-03 0.9176746167 0.0247579556 12136.5942 129 -295.5291893024 0.302E-03 0.9178450903 0.0247531910 12137.9247 131 -295.5291500440 0.300E-03 0.9176597482 0.0247452657 12244.1336 132 -295.5291553480 0.298E-03 0.9177886734 0.0247439840 12277.8989 133 -295.5291531621 0.296E-03 0.9176734319 0.0247452275 12321.9724 134 -295.5291423108 0.294E-03 0.9176422108 0.0247426562 12335.3860 136 -295.5291330921 0.290E-03 0.9176982624 0.0247387048 12394.8918 137 -295.5291500689 0.288E-03 0.9178538480 0.0247404660 12487.4211 138 -295.5291789818 0.288E-03 0.9181049479 0.0247441577 12523.0331 139 -295.5291744526 0.286E-03 0.9180368860 0.0247439599 12531.4839 140 -295.5291948295 0.284E-03 0.9182059276 0.0247471198 12541.1413 141 -295.5291054866 0.277E-03 0.9175465639 0.0247339560 12559.5145 142 -295.5290854171 0.276E-03 0.9173837579 0.0247309917 12613.3303 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 10.885880 GB ] [ VIRT MEM : 16.568336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30874.024946 s ] [ CPU TIME: 2167813.215180 s ] <<<<< .. * Number of generators 10485274 .. >>>>> [ RES MEM : 10.885880 GB ] [ VIRT MEM : 16.568336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30874.048123 s ] [ CPU TIME: 2167813.237531 s ] <<<<< .. * Number of selectors 10485274 * Number of comb teeth 100 * pt2_n_tasks_max 870 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.38431783 # PT2 -0.14476759 0.00027624 # rPT2 -0.14127375 0.00026957 # # E+PT2 -295.52908542 0.00027624 # E+rPT2 -295.52559158 0.00026957 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 6.068525191629725E-003 E = -295.384317826032 Variance = 0.917383757948706 PT norm = 0.157260903329268 PT2 = -0.144767591114639 rPT2 = -0.141273751145383 E+PT2 = -295.529085417147 +/- 2.762354379110775E-004 E+rPT2 = -295.525591577178 +/- 2.695687357406009E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674810953 Ven = -1115.44978190875 Vee = 312.309058188368 Vecp = 0.000000000000000E+000 T = 294.898731083397 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1419 -295.66581278 -0.1432 -295.56736564 -0.1440 -295.58479765 -0.1463 -295.58448430 -0.1505 -295.58175912 -0.1591 -295.58307571 -0.1862 -295.57131149 =========== =================== Wall time: 8:34:58