Master : irene4683 Slaves : irene4687,irene4684,irene4685,irene4698,irene4699,irene4691,irene4696,irene4700,irene4710,irene4709,irene4689,irene4707,irene4702,irene4940,irene4706,irene4697,irene4708,irene4711,irene4690 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: Two-electron integrals were not saved to disk in a previous run. If the 4-index transformation takes time, you may consider killing this job and running qp_run four_idx_transform furan_opt as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 30/06/2021 10:12:32 =============== Quantum Package =============== Git Commit: Merge branch 'master' into dev Git Date : Sat Jun 19 00:36:08 2021 +0200 Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 EZFIO Dir : furan_opt Task server running : tcp://10.131.4.182:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000278 s ] [ CPU TIME: 0.040374 s ] <<<<< .. * mo_num 90 MO map initialized: 8386560 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018566 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.059870 s ] [ CPU TIME: 1.870638 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064836 s ] [ CPU TIME: 2.497490 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.077340 s ] [ CPU TIME: 4.086902 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.091712 s ] [ CPU TIME: 5.910332 s ] <<<<< .. AO map initialized : 10399080 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019051 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.096851 s ] [ CPU TIME: 6.563428 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019051 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.097670 s ] [ CPU TIME: 6.666686 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019112 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.101456 s ] [ CPU TIME: 7.131841 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019112 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.102333 s ] [ CPU TIME: 7.243507 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019169 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.107128 s ] [ CPU TIME: 7.813707 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.157115 s ] [ CPU TIME: 14.108172 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.158412 s ] [ CPU TIME: 14.273680 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019386 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.162150 s ] [ CPU TIME: 14.742572 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.021873 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.285914 s ] [ CPU TIME: 25.010453 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022091 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.289864 s ] [ CPU TIME: 25.516162 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.022163 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.409694 s ] [ CPU TIME: 40.733351 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.022171 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.413033 s ] [ CPU TIME: 41.159700 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022194 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.416836 s ] [ CPU TIME: 41.643324 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.092041 -0.317778 C 6.000000 0.000000 -1.092041 -0.317778 C 6.000000 0.000000 0.716234 0.986050 C 6.000000 0.000000 -0.716234 0.986050 O 8.000000 0.000000 0.000000 -1.132150 H 1.000000 0.000000 2.044409 -0.813693 H 1.000000 0.000000 -2.044409 -0.813693 H 1.000000 0.000000 1.371462 1.837134 H 1.000000 0.000000 -1.371462 1.837134 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0737 Angstrom Sorting the map AO integrals provided: Size of AO map : 64.6799888610840 MB Number of AO integrals : 5467665 cpu time : 244.424866000000 s wall time : 2.21676707267761 s ( x 110.261862426873 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.111485 GB ] [ VIRT MEM : 8.935913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.311597 s ] [ CPU TIME: 250.767770 s ] <<<<< .. Read mo_coef Buffers : 25.31765 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.627758 GB ] [ VIRT MEM : 10.715870 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.641039 s ] [ CPU TIME: 284.395585 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.627758 GB ] [ VIRT MEM : 10.715870 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.642067 s ] [ CPU TIME: 284.495376 s ] <<<<< .. 31.57895 % in 2.91521096229553 s 151.883480072021 MB Molecular integrals provided: Size of MO map 151.883480072021 MB Number of MO integrals: 8386560 cpu time : 330.512767000000 s wall time : 3.57867503166199 s ( x 92.3561832454245 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.542728 GB ] [ VIRT MEM : 9.386932 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.897356 s ] [ CPU TIME: 582.178215 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.542728 GB ] [ VIRT MEM : 9.386932 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.907520 s ] [ CPU TIME: 583.469707 s ] <<<<< .. * mo_label MCSCF * Number of determinants 83886080 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.542728 GB ] [ VIRT MEM : 9.386932 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.955622 s ] [ CPU TIME: 589.579556 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.542728 GB ] [ VIRT MEM : 9.386932 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.962687 s ] [ CPU TIME: 590.473440 s ] <<<<< .. * Dimension of the psi arrays 83886080 Starting slaves Read psi_det .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 5.552067 GB ] [ VIRT MEM : 14.387917 GB ] <<<<< .. .. >>>>> [ WALL TIME: 370.411430 s ] [ CPU TIME: 3958.868486 s ] <<<<< .. Read psi_coef 83886080 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 6.802208 GB ] [ VIRT MEM : 15.638901 GB ] <<<<< .. .. >>>>> [ WALL TIME: 462.640361 s ] [ CPU TIME: 4987.595763 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 6.802208 GB ] [ VIRT MEM : 15.638901 GB ] <<<<< .. .. >>>>> [ WALL TIME: 462.641265 s ] [ CPU TIME: 4987.596068 s ] <<<<< .. .. >>>>> [ RES MEM : 6.802208 GB ] [ VIRT MEM : 15.638901 GB ] <<<<< .. .. >>>>> [ WALL TIME: 462.642176 s ] [ CPU TIME: 4987.596315 s ] <<<<< .. Read n_states_diag * Number of unique alpha determinants 2784680 * Number of unique beta determinants 2783683 .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 20.026871 GB ] [ VIRT MEM : 35.144760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 563.013091 s ] [ CPU TIME: 9567.920646 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 20.026871 GB ] [ VIRT MEM : 35.144760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 563.013874 s ] [ CPU TIME: 9568.024329 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 20.026894 GB ] [ VIRT MEM : 35.144760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 563.015754 s ] [ CPU TIME: 9568.262127 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 20.036613 GB ] [ VIRT MEM : 35.200245 GB ] <<<<< .. .. >>>>> [ WALL TIME: 563.269592 s ] [ CPU TIME: 9600.430521 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 20.036613 GB ] [ VIRT MEM : 35.200245 GB ] <<<<< .. .. >>>>> [ WALL TIME: 563.281548 s ] [ CPU TIME: 9601.950725 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 20.038853 GB ] [ VIRT MEM : 35.200245 GB ] <<<<< .. .. >>>>> [ WALL TIME: 563.343143 s ] [ CPU TIME: 9609.834102 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 19.491508 GB ] [ VIRT MEM : 29.705578 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2293.654243 s ] [ CPU TIME: 12245.032403 s ] <<<<< .. .. >>>>> [ RES MEM : 19.491508 GB ] [ VIRT MEM : 29.705578 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2293.654405 s ] [ CPU TIME: 12245.032533 s ] <<<<< .. * Nuclear repulsion energy 161.1082297632074 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 19.491508 GB ] [ VIRT MEM : 29.705578 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2293.659857 s ] [ CPU TIME: 12245.032838 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 24.179115 GB ] [ VIRT MEM : 34.395538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2297.415193 s ] [ CPU TIME: 12273.836024 s ] <<<<< .. .. >>>>> [ RES MEM : 24.179264 GB ] [ VIRT MEM : 34.395538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2297.736774 s ] [ CPU TIME: 12308.921698 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2314.263274 s ] [ CPU TIME: 12466.452109 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2314.274467 s ] [ CPU TIME: 12466.452500 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2314.277483 s ] [ CPU TIME: 12466.452753 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2314.286352 s ] [ CPU TIME: 12466.452988 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2314.287208 s ] [ CPU TIME: 12466.453231 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2314.293601 s ] [ CPU TIME: 12466.453531 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2314.294272 s ] [ CPU TIME: 12466.453788 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2314.294995 s ] [ CPU TIME: 12466.454017 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: csf_based ] <<<<< .. .. >>>>> [ RES MEM : 26.668785 GB ] [ VIRT MEM : 36.855984 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2314.308447 s ] [ CPU TIME: 12467.770666 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 26.668785 GB ] [ VIRT MEM : 36.855984 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2314.315715 s ] [ CPU TIME: 12468.693462 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 26.668785 GB ] [ VIRT MEM : 36.855984 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2314.316466 s ] [ CPU TIME: 12468.793750 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 29.168884 GB ] [ VIRT MEM : 39.356476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2315.079050 s ] [ CPU TIME: 12493.115629 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 29.794769 GB ] [ VIRT MEM : 39.981968 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2315.902238 s ] [ CPU TIME: 12598.419911 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 29.794769 GB ] [ VIRT MEM : 39.981968 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2315.903032 s ] [ CPU TIME: 12598.524288 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 29.794769 GB ] [ VIRT MEM : 39.981968 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2315.904380 s ] [ CPU TIME: 12598.696100 s ] <<<<< .. .. >>>>> [ RES MEM : 29.794769 GB ] [ VIRT MEM : 39.981968 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2315.904635 s ] [ CPU TIME: 12598.730214 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83886080 * Number of threads for diagonalization 128 * Memory(Gb) 132.1167451776564 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.3897820101 0.001219 0.316E-10 1 -229.3897820102 0.001219 0.131E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 83.586887 GB ] [ VIRT MEM : 142.615215 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5794.375595 s ] [ CPU TIME: 19566.510621 s ] <<<<< .. .. >>>>> [ RES MEM : 29.211910 GB ] [ VIRT MEM : 39.487755 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5796.961461 s ] [ CPU TIME: 19569.095039 s ] <<<<< .. * Energy of state 1 -229.3897820102165 * S^2 of state 1 0.1218596294757969E-02 * Saved determinants 83886080 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 26.078465 GB ] [ VIRT MEM : 36.361771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6389.515689 s ] [ CPU TIME: 23700.500922 s ] <<<<< .. * Number of generators 83885694 * Number of comb teeth 100 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 29.475548 GB ] [ VIRT MEM : 39.705509 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6392.299404 s ] [ CPU TIME: 23717.238345 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 30.105843 GB ] [ VIRT MEM : 40.331001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6393.133574 s ] [ CPU TIME: 23823.938590 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 30.105843 GB ] [ VIRT MEM : 40.331001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6393.157510 s ] [ CPU TIME: 23826.848927 s ] <<<<< .. .. >>>>> [ RES MEM : 30.113129 GB ] [ VIRT MEM : 40.329433 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6443.048379 s ] [ CPU TIME: 24367.725055 s ] <<<<< .. * Number of selectors 83885694 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 41.372475 GB ] [ VIRT MEM : 51.580925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6448.875171 s ] [ CPU TIME: 24399.642173 s ] <<<<< .. * Number of core MOs 5 * pt2_n_tasks_max 638 * PT2 Energy denominator -229.3897820102165 .. >>>>> [ RES MEM : 49.193611 GB ] [ VIRT MEM : 59.398159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6514.244078 s ] [ CPU TIME: 31027.063143 s ] <<<<< .. * Number of generators 83885694 * Number of comb teeth 100 .. >>>>> [ RES MEM : 49.193611 GB ] [ VIRT MEM : 59.398159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6515.989878 s ] [ CPU TIME: 31028.808752 s ] <<<<< .. * Number of selectors 83885694 * pt2_n_tasks_max 638 * Number of tasks 87442758 * Number of fragmented tasks 110646 * Number of threads for PT2 128 * Memory (Gb) 41.23303289480508 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== * Number of active MOs 85 Active MOs: 6 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 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 72.737049 GB ] [ VIRT MEM : 103.771854 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6764.172709 s ] [ CPU TIME: 35928.582445 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 141.855022 GB ] [ VIRT MEM : 180.874577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6936.003671 s ] [ CPU TIME: 51825.935402 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 141.860058 GB ] [ VIRT MEM : 180.874577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6936.010904 s ] [ CPU TIME: 51826.855855 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 141.839054 GB ] [ VIRT MEM : 180.873383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6936.075836 s ] [ CPU TIME: 51834.333692 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 141.841270 GB ] [ VIRT MEM : 180.873383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6936.080281 s ] [ CPU TIME: 51834.906518 s ] <<<<< .. 3 -229.404618 0.313E-02 0.129786 0.301E-01 0.001808 0.356E-03 5775.6734 4 -229.404585 0.210E-02 0.128808 0.202E-01 0.001809 0.239E-03 6616.9747 5 -229.404261 0.163E-02 0.124640 0.159E-01 0.001783 0.182E-03 7474.6621 6 -229.404369 0.131E-02 0.124195 0.128E-01 0.001814 0.151E-03 8355.2190 7 -229.404835 0.120E-02 0.128956 0.118E-01 0.001865 0.137E-03 8958.5003 8 -229.405571 0.129E-02 0.136550 0.129E-01 0.001940 0.141E-03 9715.4516 9 -229.405491 0.113E-02 0.136199 0.113E-01 0.001927 0.125E-03 10435.1494 11 -229.405965 0.104E-02 0.140937 0.101E-01 0.001977 0.117E-03 10537.9789 12 -229.405894 0.953E-03 0.140370 0.926E-02 0.001965 0.107E-03 10891.1044 13 -229.405799 0.880E-03 0.139271 0.857E-02 0.001958 0.985E-04 10981.1941 14 -229.405581 0.843E-03 0.136814 0.830E-02 0.001938 0.932E-04 11329.9183 15 -229.405425 0.799E-03 0.135516 0.783E-02 0.001919 0.887E-04 11500.1787 16 -229.405141 0.801E-03 0.132632 0.788E-02 0.001889 0.883E-04 11565.1246 17 -229.405301 0.769E-03 0.134216 0.758E-02 0.001908 0.848E-04 11627.9657 18 -229.405277 0.725E-03 0.133781 0.715E-02 0.001908 0.799E-04 11861.2840 19 -229.405360 0.690E-03 0.134631 0.681E-02 0.001916 0.759E-04 12176.1186 20 -229.405382 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-229.405075 0.811E-04 0.130982 0.806E-03 0.001891 0.886E-05 38010.9330 964 -229.405071 0.810E-04 0.130942 0.805E-03 0.001890 0.885E-05 38037.9510 965 -229.405072 0.809E-04 0.130948 0.804E-03 0.001891 0.884E-05 38046.3070 966 -229.405071 0.808E-04 0.130929 0.804E-03 0.001891 0.883E-05 38063.1934 967 -229.405069 0.807E-04 0.130920 0.803E-03 0.001890 0.882E-05 38113.0452 971 -229.405069 0.806E-04 0.130912 0.801E-03 0.001890 0.881E-05 38142.9682 974 -229.405061 0.805E-04 0.130828 0.801E-03 0.001890 0.880E-05 38176.2582 975 -229.405062 0.804E-04 0.130841 0.800E-03 0.001890 0.879E-05 38199.3160 976 -229.405065 0.804E-04 0.130866 0.799E-03 0.001890 0.879E-05 38230.3806 981 -229.405056 0.801E-04 0.130785 0.796E-03 0.001889 0.876E-05 38264.5350 985 -229.405055 0.799E-04 0.130770 0.794E-03 0.001889 0.874E-05 38326.3304 986 -229.405058 0.799E-04 0.130810 0.794E-03 0.001889 0.873E-05 38346.1671 987 -229.405060 0.798E-04 0.130823 0.794E-03 0.001889 0.872E-05 38372.4769 989 -229.405066 0.798E-04 0.130886 0.794E-03 0.001890 0.872E-05 38398.9860 991 -229.405071 0.798E-04 0.130932 0.794E-03 0.001891 0.872E-05 38415.4180 996 -229.405071 0.795E-04 0.130931 0.791E-03 0.001891 0.869E-05 38470.4368 998 -229.405065 0.795E-04 0.130881 0.791E-03 0.001890 0.869E-05 38498.1265 1001 -229.405070 0.795E-04 0.130953 0.791E-03 0.001890 0.869E-05 38519.7992 1003 -229.405069 0.794E-04 0.130936 0.789E-03 0.001890 0.868E-05 38550.4602 1005 -229.405068 0.792E-04 0.130925 0.788E-03 0.001890 0.866E-05 38594.8293 1010 -229.405064 0.789E-04 0.130871 0.785E-03 0.001890 0.863E-05 38613.8501 1015 -229.405069 0.788E-04 0.130907 0.784E-03 0.001890 0.862E-05 38674.1932 1017 -229.405070 0.787E-04 0.130935 0.783E-03 0.001890 0.860E-05 38695.8870 1018 -229.405068 0.787E-04 0.130910 0.783E-03 0.001890 0.860E-05 38714.5442 1019 -229.405067 0.786E-04 0.130910 0.782E-03 0.001890 0.859E-05 38723.0542 1021 -229.405063 0.786E-04 0.130868 0.782E-03 0.001890 0.860E-05 38754.2144 1022 -229.405066 0.786E-04 0.130892 0.781E-03 0.001890 0.859E-05 38764.0025 1027 -229.405069 0.783E-04 0.130905 0.778E-03 0.001890 0.856E-05 38825.3144 1029 -229.405069 0.782E-04 0.130893 0.777E-03 0.001891 0.854E-05 38853.3287 1031 -229.405071 0.786E-04 0.130924 0.782E-03 0.001891 0.857E-05 38865.0446 1033 -229.405065 0.785E-04 0.130872 0.781E-03 0.001890 0.857E-05 38896.4787 1037 -229.405075 0.784E-04 0.130944 0.780E-03 0.001891 0.857E-05 38961.0592 1044 -229.405085 0.780E-04 0.131034 0.776E-03 0.001892 0.853E-05 39027.8222 1045 -229.405085 0.780E-04 0.131038 0.775E-03 0.001892 0.852E-05 39053.1382 1047 -229.405089 0.779E-04 0.131099 0.775E-03 0.001893 0.851E-05 39079.2541 1049 -229.405089 0.778E-04 0.131103 0.773E-03 0.001893 0.850E-05 39094.3089 1050 -229.405089 0.777E-04 0.131108 0.772E-03 0.001893 0.849E-05 39112.4068 1051 -229.405090 0.776E-04 0.131114 0.772E-03 0.001893 0.848E-05 39114.0179 1056 -229.405086 0.774E-04 0.131065 0.769E-03 0.001892 0.846E-05 39173.8557 1057 -229.405085 0.773E-04 0.131054 0.769E-03 0.001892 0.846E-05 39198.3743 1058 -229.405084 0.773E-04 0.131039 0.768E-03 0.001892 0.845E-05 39211.4360 1062 -229.405085 0.770E-04 0.131053 0.766E-03 0.001892 0.842E-05 39249.6069 1067 -229.405083 0.768E-04 0.131027 0.764E-03 0.001892 0.839E-05 39329.0025 1072 -229.405082 0.764E-04 0.131019 0.761E-03 0.001892 0.835E-05 39383.2553 1073 -229.405083 0.764E-04 0.131026 0.760E-03 0.001892 0.835E-05 39566.9408 1098 -229.405100 0.758E-04 0.131169 0.753E-03 0.001894 0.829E-05 39572.8145 1099 -229.405096 0.758E-04 0.131135 0.753E-03 0.001894 0.829E-05 39574.5776 1100 -229.405100 0.759E-04 0.131162 0.753E-03 0.001894 0.830E-05 39575.8625 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.894238503402521E-003 ------- .. >>>>> [ RES MEM : 48.562027 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46493.903652 s ] [ CPU TIME: 5027355.409464 s ] <<<<< .. * Number of generators 83885694 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 48.562038 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46495.761676 s ] [ CPU TIME: 5027357.267335 s ] <<<<< .. * Number of selectors 83885694 * pt2_n_tasks_max 638 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9799298509540261 Summary at N_det = 83886080 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.38978201 # PT2 -0.01531756 0.00007585 # rPT2 -0.01528860 0.00007571 # # E+PT2 -229.40509957 0.00007585 # E+rPT2 -229.40507061 0.00007571 # ============ ============================= N_det = 83886080 N_states = 1 * State 1 < S^2 > = 1.218596294757969E-003 E = -229.389782010217 Variance = 0.131162428918029 +/- 7.531529307968847E-004 PT norm = 4.352285035935171E-002 +/- 9.531811476284977E-005 PT2 = -1.531755750089045E-002 +/- 7.585001981178374E-005 rPT2 = -1.528859725131400E-002 +/- 7.570661342966307E-005 E+PT2 = -229.405099567717 +/- 7.585001981178374E-005 E+rPT2 = -229.405070607468 +/- 7.570661342966307E-005 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 51.702019 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46531.175039 s ] [ CPU TIME: 5031095.559808 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 = 161.108229763207 Ven = -858.127741113970 Vee = 238.333367264732 Vecp = 0.000000000000000E+000 T = 229.296362075814 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 51.702103 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46923.112094 s ] [ CPU TIME: 5081050.668920 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 51.702129 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46923.436942 s ] [ CPU TIME: 5081086.276900 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 51.702129 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46923.700061 s ] [ CPU TIME: 5081111.293724 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 51.702133 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46924.907991 s ] [ CPU TIME: 5081160.408556 s ] <<<<< .. * Number of unique alpha determinants 4979242 * Number of unique beta determinants 4966739 * Saved determinants 167772160 .. >>>>> [ RES MEM : 78.197437 GB ] [ VIRT MEM : 88.369118 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58094.117748 s ] [ CPU TIME: 5111197.792915 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 167772160 * Number of threads for diagonalization 128 * Memory(Gb) 161.1357528679073 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.3897820102 0.001219 0.456E-03 1 -229.3930725411 0.000934 0.234E-04 2 -229.3931481986 0.000942 0.283E-05