~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 cyclopentadiene_opt as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 19/06/2021 02:57:49 =============== Quantum Package =============== Git Commit: Merge branch 'master' into dev Git Date : Sat Jun 19 00:36:08 2021 +0200 Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 EZFIO Dir : cyclopentadiene_opt Task server running : tcp://10.131.14.218:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000310 s ] [ CPU TIME: 0.046676 s ] <<<<< .. * mo_num 100 MO map initialized: 12753775 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.221083 s ] [ CPU TIME: 0.385976 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.504476 s ] [ CPU TIME: 35.741667 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.597274 s ] [ CPU TIME: 47.528262 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.715111 s ] [ CPU TIME: 49.072662 s ] <<<<< .. AO map initialized : 15487395 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.918317 s ] [ CPU TIME: 74.850392 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.919191 s ] [ CPU TIME: 74.964439 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.224713 s ] [ CPU TIME: 109.401104 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.232492 s ] [ CPU TIME: 110.389395 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019321 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.488178 s ] [ CPU TIME: 126.557414 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019375 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.906144 s ] [ CPU TIME: 160.164634 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.907378 s ] [ CPU TIME: 160.165374 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.166202 s ] [ CPU TIME: 168.832356 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.021988 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.314799 s ] [ CPU TIME: 184.280683 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022141 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.321999 s ] [ CPU TIME: 185.197345 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.022224 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.535481 s ] [ CPU TIME: 212.303313 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.022236 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.834201 s ] [ CPU TIME: 250.243053 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022259 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.970323 s ] [ CPU TIME: 267.530362 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 -1.233581 C 6.000000 0.000000 1.175880 -0.300949 C 6.000000 0.000000 -1.175880 -0.300949 C 6.000000 0.000000 0.732987 0.972484 C 6.000000 0.000000 -0.732987 0.972484 H 1.000000 0.879125 0.000000 -1.886063 H 1.000000 -0.879125 0.000000 -1.886063 H 1.000000 0.000000 2.204290 -0.625046 H 1.000000 0.000000 -2.204290 -0.625046 H 1.000000 0.000000 1.346833 1.859276 H 1.000000 0.000000 -1.346833 1.859276 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0783 Angstrom Sorting the map AO integrals provided: Size of AO map : 126.203941345215 MB Number of AO integrals : 10511221 cpu time : 494.149450000000 s wall time : 4.83415102958679 s ( x 102.220523722909 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.176239 GB ] [ VIRT MEM : 9.010166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.551491 s ] [ CPU TIME: 543.250040 s ] <<<<< .. Read mo_coef Buffers : 34.28730 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.960262 GB ] [ VIRT MEM : 12.222919 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.904809 s ] [ CPU TIME: 568.620990 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.960262 GB ] [ VIRT MEM : 12.222919 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.905768 s ] [ CPU TIME: 568.746028 s ] <<<<< .. 20.95238 % in 2.90708804130554 s 129.466529846191 MB Molecular integrals provided: Size of MO map 129.466529846191 MB Number of MO integrals: 12753775 cpu time : 383.318258000000 s wall time : 3.99924802780151 s ( x 95.8475831794608 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.463566 GB ] [ VIRT MEM : 9.305725 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.642756 s ] [ CPU TIME: 938.454229 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.463768 GB ] [ VIRT MEM : 9.305725 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.691542 s ] [ CPU TIME: 944.650671 s ] <<<<< .. * mo_label MCSCF * Number of determinants 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.463768 GB ] [ VIRT MEM : 9.305725 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.704157 s ] [ CPU TIME: 946.254388 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.463768 GB ] [ VIRT MEM : 9.305725 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.705122 s ] [ CPU TIME: 946.377400 s ] <<<<< .. * Dimension of the psi arrays 163840 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.468494 GB ] [ VIRT MEM : 9.310619 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.710217 s ] [ CPU TIME: 947.028122 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.469414 GB ] [ VIRT MEM : 9.310619 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.844031 s ] [ CPU TIME: 950.966131 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.469414 GB ] [ VIRT MEM : 9.310619 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.844926 s ] [ CPU TIME: 950.966402 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.345985 GB ] [ VIRT MEM : 11.200535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.219075 s ] [ CPU TIME: 993.236940 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.345985 GB ] [ VIRT MEM : 11.200535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.219882 s ] [ CPU TIME: 993.278271 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.345985 GB ] [ VIRT MEM : 11.200535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.365198 s ] [ CPU TIME: 994.220540 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.351963 GB ] [ VIRT MEM : 11.256020 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.583986 s ] [ CPU TIME: 1021.845164 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.351963 GB ] [ VIRT MEM : 11.256020 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.584825 s ] [ CPU TIME: 1021.954088 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.352806 GB ] [ VIRT MEM : 11.256020 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.698109 s ] [ CPU TIME: 1036.450260 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.352806 GB ] [ VIRT MEM : 11.256020 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.699176 s ] [ CPU TIME: 1036.586114 s ] <<<<< .. .. >>>>> [ RES MEM : 1.352806 GB ] [ VIRT MEM : 11.256020 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.699503 s ] [ CPU TIME: 1036.627607 s ] <<<<< .. * Nuclear repulsion energy 156.8900159770432 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.352806 GB ] [ VIRT MEM : 11.256020 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.700602 s ] [ CPU TIME: 1036.767686 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.362041 GB ] [ VIRT MEM : 11.263847 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.223618 s ] [ CPU TIME: 1085.345535 s ] <<<<< .. .. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.263981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.885462 s ] [ CPU TIME: 1158.730446 s ] <<<<< .. .. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.887205 s ] [ CPU TIME: 1158.902833 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.888393 s ] [ CPU TIME: 1159.052948 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.889594 s ] [ CPU TIME: 1159.208267 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.890555 s ] [ CPU TIME: 1159.330791 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.891567 s ] [ CPU TIME: 1159.460019 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.892665 s ] [ CPU TIME: 1159.600104 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.893726 s ] [ CPU TIME: 1159.734909 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.894678 s ] [ CPU TIME: 1159.856237 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.895623 s ] [ CPU TIME: 1159.976911 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: csf_based ] <<<<< .. .. >>>>> [ RES MEM : 1.410042 GB ] [ VIRT MEM : 11.312862 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.909595 s ] [ CPU TIME: 1161.670357 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.410042 GB ] [ VIRT MEM : 11.312862 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.910748 s ] [ CPU TIME: 1161.817517 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.410042 GB ] [ VIRT MEM : 11.312862 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.911800 s ] [ CPU TIME: 1161.952186 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.410236 GB ] [ VIRT MEM : 11.312862 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.919907 s ] [ CPU TIME: 1162.983313 s ] <<<<< .. * Energy of state 1 -192.8055255968646 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.410320 GB ] [ VIRT MEM : 11.313053 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.680399 s ] [ CPU TIME: 1285.223111 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.410320 GB ] [ VIRT MEM : 11.313053 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.681565 s ] [ CPU TIME: 1285.223568 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.410320 GB ] [ VIRT MEM : 11.313053 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.683123 s ] [ CPU TIME: 1285.375518 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.410320 GB ] [ VIRT MEM : 11.313053 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.684344 s ] [ CPU TIME: 1285.529801 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ RES MEM : 1.410820 GB ] [ VIRT MEM : 11.328991 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.685121 s ] [ CPU TIME: 1285.631547 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 1.411049 GB ] [ VIRT MEM : 11.336445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.686371 s ] [ CPU TIME: 1285.787615 s ] <<<<< .. * Number of core MOs 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.8055255968646 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of active MOs 95 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 91 92 93 94 95 96 97 98 99 100 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.415138 GB ] [ VIRT MEM : 11.343555 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.245660 s ] [ CPU TIME: 1312.158562 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 1.415630 GB ] [ VIRT MEM : 11.355274 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.385112 s ] [ CPU TIME: 1312.296924 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 1.415630 GB ] [ VIRT MEM : 11.355274 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.385761 s ] [ CPU TIME: 1312.297186 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 1.415630 GB ] [ VIRT MEM : 11.355274 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.386472 s ] [ CPU TIME: 1312.297434 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 1.415630 GB ] [ VIRT MEM : 11.355274 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.387052 s ] [ CPU TIME: 1312.297682 s ] <<<<< .. Overlap of perturbed states: 0.419359570482175 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio -0.4704345012578115E-02 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.80552560 # PT2 -0.84700752 0.00000000 # rPT2 -0.59675331 0.00000000 # # E+PT2 -193.65253311 0.00000000 # E+rPT2 -193.40227890 0.00000000 # ============ ============================= N_det = 1 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -192.805525596865 Variance = 2.08761505420938 +/- 0.000000000000000E+000 PT norm = 0.647579779241273 +/- 0.000000000000000E+000 PT2 = -0.847007516022861 +/- 0.000000000000000E+000 rPT2 = -0.596753305954122 +/- 0.000000000000000E+000 E+PT2 = -193.652533112888 +/- 0.000000000000000E+000 E+rPT2 = -193.402278902819 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.415916 GB ] [ VIRT MEM : 11.355274 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.746115 s ] [ CPU TIME: 1312.661305 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 = 156.890015977043 Ven = -762.937757522529 Vee = 220.398965122820 Vecp = 0.000000000000000E+000 T = 192.843250825801 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.428024 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.775168 s ] [ CPU TIME: 1368.601321 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.428028 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.780062 s ] [ CPU TIME: 1369.218248 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.428028 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.784571 s ] [ CPU TIME: 1369.783972 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.428028 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.826671 s ] [ CPU TIME: 1375.108351 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.429886 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.880215 s ] [ CPU TIME: 1381.914549 s ] <<<<< .. * Energy of state 1 -192.8790757890470 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.430103 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.945463 s ] [ CPU TIME: 1390.176677 s ] <<<<< .. * Number of generators 5 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 5 * Number of unique alpha determinants 5 .. >>>>> [ RES MEM : 1.430103 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.946368 s ] [ CPU TIME: 1390.295387 s ] <<<<< .. * Number of selectors 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.8790757890470 * Estimated memory/thread (Gb) 0.7450580596923828E-06 Overlap of perturbed states: 0.284471516337530 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1157913292526968 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.87907579 # PT2 -0.69401124 0.00000000 # rPT2 -0.54030878 0.00000000 # # E+PT2 -193.57308703 0.00000000 # E+rPT2 -193.41938457 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -192.879075789047 Variance = 1.91859873303390 +/- 0.000000000000000E+000 PT norm = 0.533358712629249 +/- 0.000000000000000E+000 PT2 = -0.694011238179262 +/- 0.000000000000000E+000 rPT2 = -0.540308780188545 +/- 0.000000000000000E+000 E+PT2 = -193.573087027226 +/- 0.000000000000000E+000 E+rPT2 = -193.419384569236 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.133634844126 Vee = 220.362134703339 Vecp = 0.000000000000000E+000 T = 193.002408374697 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5968 -193.58312661 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.448349 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.009356 s ] [ CPU TIME: 1567.068730 s ] <<<<< .. * Energy of state 1 -192.9351750502795 * S^2 of state 1 0.000000000000000 * Saved determinants 10 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.448357 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.373103 s ] [ CPU TIME: 1700.271417 s ] <<<<< .. * Number of generators 10 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 10 * Number of unique alpha determinants 10 .. >>>>> [ RES MEM : 1.448357 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.374418 s ] [ CPU TIME: 1700.360183 s ] <<<<< .. * Number of selectors 10 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.9351750502795 * Estimated memory/thread (Gb) 0.1490116119384766E-05 Overlap of perturbed states: 0.233551888253636 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2060519780799976 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.93517505 # PT2 -0.60294986 0.00000000 # rPT2 -0.48879165 0.00000000 # # E+PT2 -193.53812491 0.00000000 # E+rPT2 -193.42396670 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -192.935175050279 Variance = 1.76669577982622 +/- 0.000000000000000E+000 PT norm = 0.483272064425036 +/- 0.000000000000000E+000 PT2 = -0.602949864073703 +/- 0.000000000000000E+000 rPT2 = -0.488791651016246 +/- 0.000000000000000E+000 E+PT2 = -193.538124914353 +/- 0.000000000000000E+000 E+rPT2 = -193.423966701296 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.157999897860 Vee = 220.267317298649 Vecp = 0.000000000000000E+000 T = 193.065491571889 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5403 -193.46744171 -0.5968 -193.52495975 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.456619 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42.921274 s ] [ CPU TIME: 1877.275592 s ] <<<<< .. * Energy of state 1 -192.9994762590835 * S^2 of state 1 0.2136585858090189E-01 * Saved determinants 20 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.456924 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.338702 s ] [ CPU TIME: 2048.404509 s ] <<<<< .. * Number of generators 20 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 16 * Number of unique alpha determinants 16 .. >>>>> [ RES MEM : 1.456924 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.339610 s ] [ CPU TIME: 2048.495434 s ] <<<<< .. * Number of selectors 20 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.9994762590835 * Estimated memory/thread (Gb) 0.2980232238769531E-05 Overlap of perturbed states: 0.181336907181604 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3093168949504009 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.99947626 # PT2 -0.50424079 0.00000000 # rPT2 -0.42683911 0.00000000 # # E+PT2 -193.50371705 0.00000000 # E+rPT2 -193.42631536 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 2.136585858090189E-002 E = -192.999476259083 Variance = 1.58828450139946 +/- 0.000000000000000E+000 PT norm = 0.425836714224600 +/- 0.000000000000000E+000 PT2 = -0.504240788697731 +/- 0.000000000000000E+000 rPT2 = -0.426839105451071 +/- 0.000000000000000E+000 E+PT2 = -193.503717047781 +/- 0.000000000000000E+000 E+rPT2 = -193.426315364535 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.175173407064 Vee = 220.159928900061 Vecp = 0.000000000000000E+000 T = 193.125752270876 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4888 -193.44249713 -0.5403 -193.45249007 -0.5968 -193.48761704 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.457924 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55.224841 s ] [ CPU TIME: 2228.858055 s ] <<<<< .. * Energy of state 1 -193.0326710826486 * S^2 of state 1 0.5639854574480871E-02 * Saved determinants 40 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.457970 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.866884 s ] [ CPU TIME: 2399.976198 s ] <<<<< .. * Number of generators 40 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 32 * Number of unique alpha determinants 32 .. >>>>> [ RES MEM : 1.457970 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.868103 s ] [ CPU TIME: 2400.083336 s ] <<<<< .. * Number of selectors 40 * pt2_n_tasks_max 1 * PT2 Energy denominator -193.0326710826486 * Estimated memory/thread (Gb) 0.5960464477539062E-05 Overlap of perturbed states: 0.163628894104285 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3590261503683471 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.03267108 # PT2 -0.46607661 0.00000000 # rPT2 -0.40053716 0.00000000 # # E+PT2 -193.49874770 0.00000000 # E+rPT2 -193.43320824 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 5.639854574480871E-003 E = -193.032671082649 Variance = 1.50320904523829 +/- 0.000000000000000E+000 PT norm = 0.404510684783833 +/- 0.000000000000000E+000 PT2 = -0.466076612487681 +/- 0.000000000000000E+000 rPT2 = -0.400537159956352 +/- 0.000000000000000E+000 E+PT2 = -193.498747695136 +/- 0.000000000000000E+000 E+rPT2 = -193.433208242605 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.140653332318 Vee = 220.089619179962 Vecp = 0.000000000000000E+000 T = 193.128347092663 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4268 -193.53817591 -0.4888 -193.46851606 -0.5403 -193.46584859 -0.5968 -193.48750016 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.460178 GB ] [ VIRT MEM : 11.402283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67.013481 s ] [ CPU TIME: 2588.026679 s ] <<<<< .. * Energy of state 1 -193.0656919349127 * S^2 of state 1 0.2633511383434008E-01 * Saved determinants 80 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.460426 GB ] [ VIRT MEM : 11.402412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.885231 s ] [ CPU TIME: 2759.180474 s ] <<<<< .. * Number of generators 80 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 47 * Number of unique alpha determinants 47 .. >>>>> [ RES MEM : 1.460426 GB ] [ VIRT MEM : 11.402412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.886702 s ] [ CPU TIME: 2759.301380 s ] <<<<< .. * Number of selectors 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -193.0656919349127 * Estimated memory/thread (Gb) 0.1192092895507812E-04 Overlap of perturbed states: 0.141560392502791 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4098816526248358 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.06569193 # PT2 -0.42300069 0.00000000 # rPT2 -0.37054605 0.00000000 # # E+PT2 -193.48869263 0.00000000 # E+rPT2 -193.43623799 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 2.633511383434008E-002 E = -193.065691934913 Variance = 1.41837921705561 +/- 0.000000000000000E+000 PT norm = 0.376245122895687 +/- 0.000000000000000E+000 PT2 = -0.423000694663771 +/- 0.000000000000000E+000 rPT2 = -0.370546050337619 +/- 0.000000000000000E+000 E+PT2 = -193.488692629576 +/- 0.000000000000000E+000 E+rPT2 = -193.436237985250 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.135920152451 Vee = 220.037042089015 Vecp = 0.000000000000000E+000 T = 193.143170151480 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4005 -193.47367105 -0.4268 -193.50160697 -0.4888 -193.47495967 -0.5403 -193.47062970 -0.5968 -193.48600313 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.472622 GB ] [ VIRT MEM : 11.407173 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80.303548 s ] [ CPU TIME: 2936.969104 s ] <<<<< .. * Energy of state 1 -193.1055305498875 * S^2 of state 1 0.3653855638158782E-01 * Saved determinants 160 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.472748 GB ] [ VIRT MEM : 11.407173 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.599442 s ] [ CPU TIME: 3108.033112 s ] <<<<< .. * Number of generators 160 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 72 * Number of unique alpha determinants 72 .. >>>>> [ RES MEM : 1.472748 GB ] [ VIRT MEM : 11.407173 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.600386 s ] [ CPU TIME: 3108.133150 s ] <<<<< .. * Number of selectors 160 * pt2_n_tasks_max 1 * PT2 Energy denominator -193.1055305498875 * Estimated memory/thread (Gb) 0.2384185791015625E-04 Overlap of perturbed states: 0.119278693509191 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4687875780496979 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.10553055 # PT2 -0.37695968 0.00000000 # rPT2 -0.33678804 0.00000000 # # E+PT2 -193.48249023 0.00000000 # E+rPT2 -193.44231859 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 3.653855638158782E-002 E = -193.105530549887 Variance = 1.32636145425620 +/- 0.000000000000000E+000 PT norm = 0.345367476044272 +/- 0.000000000000000E+000 PT2 = -0.376959678367761 +/- 0.000000000000000E+000 rPT2 = -0.336788040863985 +/- 0.000000000000000E+000 E+PT2 = -193.482490228255 +/- 0.000000000000000E+000 E+rPT2 = -193.442318590751 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.137530333439 Vee = 219.974274821022 Vecp = 0.000000000000000E+000 T = 193.167708985487 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3705 -193.50298198 -0.4005 -193.49031636 -0.4268 -193.49943728 -0.4888 -193.48245887 -0.5403 -193.47677666 -0.5968 -193.48711427 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.488281 GB ] [ VIRT MEM : 11.412819 GB ] <<<<< .. .. >>>>> [ WALL TIME: 91.256413 s ] [ CPU TIME: 3360.510952 s ] <<<<< .. * Energy of state 1 -193.1489332116867 * S^2 of state 1 0.2840066762161767E-01 * Saved determinants 320 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.488407 GB ] [ VIRT MEM : 11.412819 GB ] <<<<< .. .. >>>>> [ WALL TIME: 99.614232 s ] [ CPU TIME: 3531.560427 s ] <<<<< .. * Number of generators 320 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 148 * Number of unique alpha determinants 148 .. >>>>> [ RES MEM : 1.488407 GB ] [ VIRT MEM : 11.412819 GB ] <<<<< .. .. >>>>> [ WALL TIME: 99.615947 s ] [ CPU TIME: 3531.717208 s ] <<<<< .. * Number of selectors 320 * pt2_n_tasks_max 1 * PT2 Energy denominator -193.1489332116867 * Estimated memory/thread (Gb) 0.4768371582031250E-04 Overlap of perturbed states: 0.101119469229103 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5307375301190346 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.14893321 # PT2 -0.33161352 0.00000000 # rPT2 -0.30116034 0.00000000 # # E+PT2 -193.48054673 0.00000000 # E+rPT2 -193.45009356 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 2.840066762161767E-002 E = -193.148933211687 Variance = 1.21006247727607 +/- 0.000000000000000E+000 PT norm = 0.317992876066592 +/- 0.000000000000000E+000 PT2 = -0.331613519204321 +/- 0.000000000000000E+000 rPT2 = -0.301160344968276 +/- 0.000000000000000E+000 E+PT2 = -193.480546730891 +/- 0.000000000000000E+000 E+rPT2 = -193.450093556655 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.126855151694 Vee = 219.901956495807 Vecp = 0.000000000000000E+000 T = 193.185949467157 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3368 -193.51581522 -0.3705 -193.51006931 -0.4005 -193.50102990 -0.4268 -193.50367996 -0.4888 -193.49058959 -0.5403 -193.48404635 -0.5968 -193.49035072 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.504501 GB ] [ VIRT MEM : 11.427048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.291962 s ] [ CPU TIME: 3854.490100 s ] <<<<< .. * Energy of state 1 -193.1903222002781 * S^2 of state 1 0.1559474794223225E-01 * Saved determinants 640 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.504501 GB ] [ VIRT MEM : 11.427048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 117.720395 s ] [ CPU TIME: 4025.493339 s ] <<<<< .. * Number of generators 640 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 248 * Number of unique alpha determinants 247 .. >>>>> [ RES MEM : 1.504501 GB ] [ VIRT MEM : 11.427048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 117.722145 s ] [ CPU TIME: 4025.651773 s ] <<<<< .. * Number of selectors 640 * pt2_n_tasks_max 1 * PT2 Energy denominator -193.1903222002781 * Estimated memory/thread (Gb) 0.9536743164062500E-04 Overlap of perturbed states: 8.409105738643427E-002 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5869060264620869 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.19032220 # PT2 -0.29148228 0.00000000 # rPT2 -0.26887251 0.00000000 # # E+PT2 -193.48180448 0.00000000 # E+rPT2 -193.45919471 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 1.559474794223225E-002 E = -193.190322200278 Variance = 1.11294110295169 +/- 0.000000000000000E+000 PT norm = 0.289984581290858 +/- 0.000000000000000E+000 PT2 = -0.291482281752023 +/- 0.000000000000000E+000 rPT2 = -0.268872508232601 +/- 0.000000000000000E+000 E+PT2 = -193.481804482030 +/- 0.000000000000000E+000 E+rPT2 = -193.459194708511 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.112303302208 Vee = 219.834715097398 Vecp = 0.000000000000000E+000 T = 193.197250027488 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3012 -193.53498330 -0.3368 -193.52548947 -0.3705 -193.51873311 -0.4005 -193.51078625 -0.4268 -193.51051111 -0.4888 -193.49918418 -0.5403 -193.49210038 =========== =================== * Number of unique alpha determinants 442 * Number of unique beta determinants 442 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.521023 GB ] [ VIRT MEM : 11.442680 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.767401 s ] [ CPU TIME: 4464.219655 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.521023 GB ] [ VIRT MEM : 11.442680 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.832654 s ] [ CPU TIME: 4472.512581 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.521023 GB ] [ VIRT MEM : 11.442680 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.869518 s ] [ CPU TIME: 4477.194868 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.521023 GB ] [ VIRT MEM : 11.442680 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.940761 s ] [ CPU TIME: 4486.244050 s ] <<<<< .. .. >>>>> [ RES MEM : 1.521023 GB ] [ VIRT MEM : 11.442680 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.941025 s ] [ CPU TIME: 4486.278381 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 128 * Memory(Gb) 0.4256498068571091E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.1903222003 0.015595 0.154E-01 1 -193.2373939869 0.017569 0.110E-03 2 -193.2376733546 0.017396 0.196E-05 3 -193.2376788065 0.017345 0.431E-07 4 -193.2376789197 0.017348 0.114E-08 5 -193.2376789226 0.017350 0.229E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.522991 GB ] [ VIRT MEM : 11.442741 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.953206 s ] [ CPU TIME: 4487.835177 s ] <<<<< .. .. >>>>> [ RES MEM : 1.522991 GB ] [ VIRT MEM : 11.442741 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.953502 s ] [ CPU TIME: 4487.872721 s ] <<<<< .. * Energy of state 1 -193.2376789226258 * S^2 of state 1 0.1734966924726011E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.523243 GB ] [ VIRT MEM : 11.442741 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.162851 s ] [ CPU TIME: 4659.089442 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 51 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.523262 GB ] [ VIRT MEM : 11.442741 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.170729 s ] [ CPU TIME: 4659.202025 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * PT2 Energy denominator -193.2376789226258 .. >>>>> [ RES MEM : 1.523262 GB ] [ VIRT MEM : 11.442741 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.174555 s ] [ CPU TIME: 4659.693695 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 51 .. >>>>> [ RES MEM : 1.523262 GB ] [ VIRT MEM : 11.442741 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.181435 s ] [ CPU TIME: 4660.570919 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 128 * Memory (Gb) 0.3415824323892593E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.484738 0.316E-03 0.991864 0.194E-02 0.067685 0.943E-04 1.6018 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 6.775559584004337E-002 ------- .. >>>>> [ RES MEM : 1.545273 GB ] [ VIRT MEM : 11.474888 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.220072 s ] [ CPU TIME: 4913.044397 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 51 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.545273 GB ] [ VIRT MEM : 11.474888 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.227474 s ] [ CPU TIME: 4913.579457 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6495632707129131 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.23767892 # PT2 -0.24733224 0.00015782 # rPT2 -0.23163750 0.00014780 # # E+PT2 -193.48501116 0.00015782 # E+rPT2 -193.46931642 0.00014780 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 1.734966924726011E-002 E = -193.237678922626 Variance = 0.992615880086049 +/- 9.112397523390661E-004 PT norm = 0.260299050785905 +/- 7.267668065828874E-005 PT2 = -0.247332236161617 +/- 1.578191661075440E-004 rPT2 = -0.231637499372720 +/- 1.478045788028689E-004 E+PT2 = -193.485011158787 +/- 1.578191661075440E-004 E+rPT2 = -193.469316421998 +/- 1.478045788028689E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.119900771311 Vee = 219.766045783513 Vecp = 0.000000000000000E+000 T = 193.226160088130 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2689 -193.53228320 -0.3012 -193.53338979 -0.3368 -193.52895934 -0.3705 -193.52394356 -0.4005 -193.51768991 -0.4268 -193.51630538 -0.4888 -193.50679807 =========== =================== * Number of unique alpha determinants 693 * Number of unique beta determinants 693 .. >>>>> [ RES MEM : 1.552734 GB ] [ VIRT MEM : 11.474888 GB ] <<<<< .. .. >>>>> [ WALL TIME: 142.227999 s ] [ CPU TIME: 5047.225530 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 128 * Memory(Gb) 0.7366888225078583E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.2376789226 0.017350 0.145E-01 1 -193.2848988051 0.013712 0.220E-03 2 -193.2854967017 0.013717 0.672E-05 3 -193.2855146695 0.013751 0.202E-06 4 -193.2855152481 0.013757 0.652E-08 5 -193.2855152661 0.013758 0.242E-09 6 -193.2855152668 0.013758 0.780E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.545387 GB ] [ VIRT MEM : 11.471230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 142.250163 s ] [ CPU TIME: 5050.063988 s ] <<<<< .. .. >>>>> [ RES MEM : 1.545387 GB ] [ VIRT MEM : 11.471230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 142.250463 s ] [ CPU TIME: 5050.103097 s ] <<<<< .. * Energy of state 1 -193.2855152667620 * S^2 of state 1 0.1375822226811829E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.545609 GB ] [ VIRT MEM : 11.471230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 150.214381 s ] [ CPU TIME: 5221.377109 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 65 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.545609 GB ] [ VIRT MEM : 11.471230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 150.223040 s ] [ CPU TIME: 5221.543195 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * PT2 Energy denominator -193.2855152667620 .. >>>>> [ RES MEM : 1.545750 GB ] [ VIRT MEM : 11.471230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 150.227039 s ] [ CPU TIME: 5222.058703 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 65 .. >>>>> [ RES MEM : 1.545750 GB ] [ VIRT MEM : 11.471230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 150.232465 s ] [ CPU TIME: 5222.750949 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 128 * Memory (Gb) 0.5871229320764541E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.490489 0.333E-03 0.876181 0.420E-02 0.052996 0.483E-05 2.5304 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.296148421121241E-002 ------- .. >>>>> [ RES MEM : 1.605679 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.218448 s ] [ CPU TIME: 5593.239309 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 65 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.605679 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.224458 s ] [ CPU TIME: 5593.566617 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7105070139021438 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.28551527 # PT2 -0.20472858 0.00017686 # rPT2 -0.19443122 0.00016796 # # E+PT2 -193.49024385 0.00017686 # E+rPT2 -193.47994649 0.00016796 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 1.375822226811829E-002 E = -193.285515266762 Variance = 0.874732729621206 +/- 1.311275547768439E-003 PT norm = 0.230133622513557 +/- 6.553337665938146E-005 PT2 = -0.204728584948363 +/- 1.768602157020072E-004 rPT2 = -0.194431219012467 +/- 1.679645631430626E-004 E+PT2 = -193.490243851710 +/- 1.768602157020072E-004 E+rPT2 = -193.479946485775 +/- 1.679645631430626E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.091689630152 Vee = 219.678937099560 Vecp = 0.000000000000000E+000 T = 193.237221286787 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2316 -193.53549668 -0.2689 -193.53406123 -0.3012 -193.53408681 -0.3368 -193.53130393 -0.3705 -193.52759746 -0.4005 -193.52275357 -0.4268 -193.52105467 =========== =================== * Number of unique alpha determinants 1216 * Number of unique beta determinants 1216 .. >>>>> [ RES MEM : 1.607086 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 154.399609 s ] [ CPU TIME: 5693.754788 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 128 * Memory(Gb) 0.1369789615273476E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.2855152668 0.013758 0.126E-01 1 -193.3271916860 0.012104 0.175E-03 2 -193.3276949432 0.011921 0.467E-05 3 -193.3277088116 0.011845 0.173E-06 4 -193.3277092755 0.011829 0.795E-08 5 -193.3277092970 0.011830 0.377E-09 6 -193.3277092980 0.011830 0.183E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.610992 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 154.434585 s ] [ CPU TIME: 5698.231791 s ] <<<<< .. .. >>>>> [ RES MEM : 1.610992 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 154.434847 s ] [ CPU TIME: 5698.268693 s ] <<<<< .. * Energy of state 1 -193.3277092980302 * S^2 of state 1 0.1183014734655445E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.611092 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158.069264 s ] [ CPU TIME: 5869.721822 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 76 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.611092 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158.075577 s ] [ CPU TIME: 5869.954359 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * PT2 Energy denominator -193.3277092980302 .. >>>>> [ RES MEM : 1.611092 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158.078877 s ] [ CPU TIME: 5870.380872 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 76 .. >>>>> [ RES MEM : 1.611092 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158.083270 s ] [ CPU TIME: 5870.940575 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 128 * Memory (Gb) 0.1078198865056038 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.494587 0.765E-03 0.763547 0.663E-02 0.040300 0.671E-04 4.2678 28 -193.495276 0.125E-03 0.766385 0.725E-03 0.040449 0.251E-04 5.4551 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.045656424960931E-002 ------- .. >>>>> [ RES MEM : 1.720329 GB ] [ VIRT MEM : 11.640461 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164.040051 s ] [ CPU TIME: 6616.523553 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 76 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.720329 GB ] [ VIRT MEM : 11.640461 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164.044669 s ] [ CPU TIME: 6616.672321 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7632879755204968 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.32770930 # PT2 -0.16759036 0.00011720 # rPT2 -0.16107386 0.00011265 # # E+PT2 -193.49529966 0.00011720 # E+rPT2 -193.48878316 0.00011265 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 1.183014734655445E-002 E = -193.327709298030 Variance = 0.766391123987444 +/- 6.678874180677608E-004 PT norm = 0.201138172035070 +/- 6.064297465842584E-005 PT2 = -0.167590358375830 +/- 1.172030410986127E-004 rPT2 = -0.161073863277222 +/- 1.126457798679381E-004 E+PT2 = -193.495299656406 +/- 1.172030410986127E-004 E+rPT2 = -193.488783161307 +/- 1.126457798679381E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.069187909502 Vee = 219.600552618466 Vecp = 0.000000000000000E+000 T = 193.250910015963 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1944 -193.53145313 -0.2316 -193.53337819 -0.2689 -193.53331236 -0.3012 -193.53351480 -0.3368 -193.53183945 -0.3705 -193.52922395 -0.4005 -193.52556788 =========== =================== * Number of unique alpha determinants 2224 * Number of unique beta determinants 2224 .. >>>>> [ RES MEM : 1.725124 GB ] [ VIRT MEM : 11.640461 GB ] <<<<< .. .. >>>>> [ WALL TIME: 169.979923 s ] [ CPU TIME: 6767.280859 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 128 * Memory(Gb) 0.2616045251488686E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.3277092980 0.011830 0.999E-02 1 -193.3621303264 0.008869 0.153E-03 2 -193.3625772082 0.008759 0.572E-05 3 -193.3625932493 0.008770 0.256E-06 4 -193.3625940105 0.008764 0.135E-07 5 -193.3625940500 0.008765 0.756E-09 6 -193.3625940520 0.008766 0.427E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.733353 GB ] [ VIRT MEM : 11.650249 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170.045058 s ] [ CPU TIME: 6775.618311 s ] <<<<< .. .. >>>>> [ RES MEM : 1.730900 GB ] [ VIRT MEM : 11.645355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170.045750 s ] [ CPU TIME: 6775.709410 s ] <<<<< .. * Energy of state 1 -193.3625940520448 * S^2 of state 1 0.8765570355680225E-02 * Saved determinants 10240 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.731091 GB ] [ VIRT MEM : 11.645355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178.768360 s ] [ CPU TIME: 6948.378036 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 84 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.731174 GB ] [ VIRT MEM : 11.645355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178.776023 s ] [ CPU TIME: 6948.872273 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * PT2 Energy denominator -193.3625940520448 .. >>>>> [ RES MEM : 1.727020 GB ] [ VIRT MEM : 11.643600 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178.781005 s ] [ CPU TIME: 6949.510616 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 84 .. >>>>> [ RES MEM : 1.727020 GB ] [ VIRT MEM : 11.643600 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178.784675 s ] [ CPU TIME: 6949.979476 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * Number of tasks 10505 * Number of fragmented tasks 265 * Number of threads for PT2 128 * Memory (Gb) 0.2061009734869003 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.501748 0.130E-02 0.681538 0.955E-02 0.031205 0.174E-03 4.1388 12 -193.501354 0.339E-03 0.677975 0.237E-02 0.031166 0.546E-04 5.1477 20 -193.501383 0.271E-03 0.678553 0.186E-02 0.031163 0.429E-04 6.1965 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.112580083754714E-002 ------- .. >>>>> [ RES MEM : 1.971531 GB ] [ VIRT MEM : 11.890903 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185.565654 s ] [ CPU TIME: 7797.876210 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 84 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.971531 GB ] [ VIRT MEM : 11.890903 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185.570135 s ] [ CPU TIME: 7797.933564 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8048641585889056 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.36259405 # PT2 -0.13856413 0.00022232 # rPT2 -0.13438140 0.00021561 # # E+PT2 -193.50115818 0.00022232 # E+rPT2 -193.49697546 0.00021561 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 8.765570355680225E-003 E = -193.362594052045 Variance = 0.677123444665224 +/- 1.528708275243771E-003 PT norm = 0.176425057283673 +/- 1.067518865558332E-004 PT2 = -0.138564132457136 +/- 2.223168004126800E-004 rPT2 = -0.134381403650831 +/- 2.156058942876804E-004 E+PT2 = -193.501158184502 +/- 2.223168004126800E-004 E+rPT2 = -193.496975455696 +/- 2.156058942876804E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.061856614965 Vee = 219.544420963176 Vecp = 0.000000000000000E+000 T = 193.264825622702 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1611 -193.53821901 -0.1944 -193.53475101 -0.2316 -193.53463733 -0.2689 -193.53423181 -0.3012 -193.53417667 -0.3368 -193.53287317 -0.3705 -193.53081142 =========== =================== * Number of unique alpha determinants 4127 * Number of unique beta determinants 4127 .. >>>>> [ RES MEM : 1.973473 GB ] [ VIRT MEM : 11.886997 GB ] <<<<< .. .. >>>>> [ WALL TIME: 191.059627 s ] [ CPU TIME: 7952.610919 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 128 * Memory(Gb) 0.5049243569374084E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.3625940520 0.008766 0.763E-02 1 -193.3903907400 0.006407 0.163E-03 2 -193.3908003942 0.006397 0.846E-05 3 -193.3908231996 0.006408 0.494E-06 4 -193.3908246086 0.006397 0.300E-07 5 -193.3908246908 0.006397 0.191E-08 6 -193.3908246960 0.006397 0.112E-09 7 -193.3908246964 0.006397 0.667E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.988327 GB ] [ VIRT MEM : 11.912407 GB ] <<<<< .. .. >>>>> [ WALL TIME: 191.218269 s ] [ CPU TIME: 7972.916350 s ] <<<<< .. .. >>>>> [ RES MEM : 1.980122 GB ] [ VIRT MEM : 11.897255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 191.219844 s ] [ CPU TIME: 7973.121496 s ] <<<<< .. * Energy of state 1 -193.3908246963503 * S^2 of state 1 0.6397439543717029E-02 * Saved determinants 20480 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.980984 GB ] [ VIRT MEM : 11.897255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 197.058387 s ] [ CPU TIME: 8145.580547 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 90 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.971207 GB ] [ VIRT MEM : 11.886997 GB ] <<<<< .. .. >>>>> [ WALL TIME: 197.069626 s ] [ CPU TIME: 8146.578490 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * PT2 Energy denominator -193.3908246963503 .. >>>>> [ RES MEM : 1.972610 GB ] [ VIRT MEM : 11.886997 GB ] <<<<< .. .. >>>>> [ WALL TIME: 197.075877 s ] [ CPU TIME: 8147.378139 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 90 .. >>>>> [ RES MEM : 1.972610 GB ] [ VIRT MEM : 11.886997 GB ] <<<<< .. .. >>>>> [ WALL TIME: 197.079005 s ] [ CPU TIME: 8147.779472 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * Number of tasks 21062 * Number of fragmented tasks 291 * Number of threads for PT2 128 * Memory (Gb) 0.4025965318083763 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.504978 0.333E-03 0.592061 0.316E-02 0.023977 0.307E-04 5.7435 13 -193.506529 0.330E-03 0.600838 0.176E-02 0.024275 0.733E-04 6.8349 18 -193.506626 0.229E-03 0.601817 0.134E-02 0.024280 0.483E-04 7.9642 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.427551300099426E-002 ------- .. >>>>> [ RES MEM : 2.414886 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.923577 s ] [ CPU TIME: 9228.924511 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 90 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.414886 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.926637 s ] [ CPU TIME: 9228.933476 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8375076601887077 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.39082470 # PT2 -0.11576052 0.00021548 # rPT2 -0.11301698 0.00021037 # # E+PT2 -193.50658522 0.00021548 # E+rPT2 -193.50384168 0.00021037 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 6.397439543717029E-003 E = -193.390824696350 Variance = 0.601401656599349 +/- 1.268126611048191E-003 PT norm = 0.155806010798667 +/- 1.392273456203748E-004 PT2 = -0.115760524480155 +/- 2.154794295013256E-004 rPT2 = -0.113016979329118 +/- 2.103725284518409E-004 E+PT2 = -193.506585220830 +/- 2.154794295013256E-004 E+rPT2 = -193.503841675679 +/- 2.103725284518409E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.038908449828 Vee = 219.477717317165 Vecp = 0.000000000000000E+000 T = 193.280350459270 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1344 -193.54016371 -0.1611 -193.53916223 -0.1944 -193.53663033 -0.2316 -193.53594460 -0.2689 -193.53533167 -0.3012 -193.53508992 -0.3368 -193.53396533 =========== =================== * Number of unique alpha determinants 7811 * Number of unique beta determinants 7811 .. >>>>> [ RES MEM : 2.417889 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.754695 s ] [ CPU TIME: 9388.604904 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 128 * Memory(Gb) 0.9851603209972382E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.3908246963 0.006397 0.563E-02 1 -193.4129809496 0.004854 0.166E-03 2 -193.4133400870 0.004785 0.881E-05 3 -193.4133651018 0.004785 0.709E-06 4 -193.4133672127 0.004775 0.523E-07 5 -193.4133673620 0.004774 0.455E-08 6 -193.4133673744 0.004773 0.361E-09 7 -193.4133673754 0.004774 0.231E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.446877 GB ] [ VIRT MEM : 12.380413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 210.133608 s ] [ CPU TIME: 9437.106864 s ] <<<<< .. .. >>>>> [ RES MEM : 2.430408 GB ] [ VIRT MEM : 12.350132 GB ] <<<<< .. .. >>>>> [ WALL TIME: 210.136298 s ] [ CPU TIME: 9437.452668 s ] <<<<< .. * Energy of state 1 -193.4133673753843 * S^2 of state 1 0.4773606390797789E-02 * Saved determinants 40960 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.410725 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 220.016342 s ] [ CPU TIME: 9612.220722 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 96 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.410816 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 220.031707 s ] [ CPU TIME: 9613.822253 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * PT2 Energy denominator -193.4133673753843 .. >>>>> [ RES MEM : 2.411736 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 220.043398 s ] [ CPU TIME: 9615.315852 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 96 .. >>>>> [ RES MEM : 2.411736 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 220.046014 s ] [ CPU TIME: 9615.653930 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * Number of tasks 46149 * Number of fragmented tasks 4214 * Number of threads for PT2 128 * Memory (Gb) 0.7955874696373939 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.511025 0.368E-03 0.531958 0.347E-02 0.019351 0.187E-04 5.4716 7 -193.511824 0.609E-03 0.538142 0.443E-02 0.019466 0.929E-04 6.8879 9 -193.511837 0.471E-03 0.538369 0.336E-02 0.019460 0.741E-04 8.2106 12 -193.511883 0.381E-03 0.538218 0.276E-02 0.019476 0.565E-04 9.2523 17 -193.511964 0.313E-03 0.539365 0.247E-02 0.019465 0.430E-04 10.3856 20 -193.511811 0.272E-03 0.538130 0.216E-02 0.019447 0.374E-04 11.6828 25 -193.511572 0.243E-03 0.536509 0.193E-02 0.019413 0.346E-04 12.8008 29 -193.511494 0.241E-03 0.535711 0.189E-02 0.019408 0.337E-04 14.2445 32 -193.511391 0.233E-03 0.535237 0.174E-02 0.019387 0.340E-04 15.3793 36 -193.511360 0.225E-03 0.535282 0.168E-02 0.019376 0.316E-04 16.5091 41 -193.511481 0.216E-03 0.536027 0.164E-02 0.019395 0.294E-04 17.7161 46 -193.511505 0.209E-03 0.536198 0.156E-02 0.019399 0.291E-04 18.8293 51 -193.511573 0.196E-03 0.536940 0.143E-02 0.019403 0.281E-04 19.9688 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.939572256186695E-002 ------- .. >>>>> [ RES MEM : 2.988514 GB ] [ VIRT MEM : 12.902313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 240.630517 s ] [ CPU TIME: 12236.399659 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 96 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.988514 GB ] [ VIRT MEM : 12.902313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 240.634023 s ] [ CPU TIME: 12236.567844 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8626959441470217 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.41336738 # PT2 -0.09816529 0.00018557 # rPT2 -0.09629753 0.00018204 # # E+PT2 -193.51153266 0.00018557 # E+rPT2 -193.50966490 0.00018204 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 4.773606390797789E-003 E = -193.413367375384 Variance = 0.536690439121210 +/- 1.351173586670000E-003 PT norm = 0.139268526817321 +/- 9.603205265053830E-005 PT2 = -9.816528960348622E-002 +/- 1.855719388593039E-004 rPT2 = -9.629752943909237E-002 +/- 1.820411198047200E-004 E+PT2 = -193.511532664988 +/- 1.855719388593039E-004 E+rPT2 = -193.509664904823 +/- 1.820411198047200E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.049118168110 Vee = 219.440700458484 Vecp = 0.000000000000000E+000 T = 193.305034357199 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1130 -193.54320444 -0.1344 -193.54160546 -0.1611 -193.54037134 -0.1944 -193.53819482 -0.2316 -193.53725128 -0.2689 -193.53649992 -0.3012 -193.53612189 =========== =================== * Number of unique alpha determinants 14077 * Number of unique beta determinants 14077 .. >>>>> [ RES MEM : 2.995445 GB ] [ VIRT MEM : 12.902313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 245.666976 s ] [ CPU TIME: 12400.555706 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 81920 * Number of threads for diagonalization 128 * Memory(Gb) 0.1887788996100426 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.4133673754 0.004774 0.421E-02 1 -193.4313896100 0.004188 0.207E-03 2 -193.4316960109 0.004220 0.883E-05 3 -193.4317222709 0.004255 0.875E-06 4 -193.4317250355 0.004256 0.782E-07 5 -193.4317252812 0.004260 0.722E-08 6 -193.4317253028 0.004261 0.636E-09 7 -193.4317253046 0.004262 0.482E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.069168 GB ] [ VIRT MEM : 13.001446 GB ] <<<<< .. .. >>>>> [ WALL TIME: 246.655668 s ] [ CPU TIME: 12526.636571 s ] <<<<< .. .. >>>>> [ RES MEM : 3.036232 GB ] [ VIRT MEM : 12.941868 GB ] <<<<< .. .. >>>>> [ WALL TIME: 246.660268 s ] [ CPU TIME: 12527.228273 s ] <<<<< .. * Energy of state 1 -193.4317253046183 * S^2 of state 1 0.4261830931844718E-02 * Saved determinants 81920 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.001339 GB ] [ VIRT MEM : 12.902313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 256.429534 s ] [ CPU TIME: 12704.567044 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.001545 GB ] [ VIRT MEM : 12.902313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 256.457978 s ] [ CPU TIME: 12707.910883 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * PT2 Energy denominator -193.4317253046183 .. >>>>> [ RES MEM : 3.012154 GB ] [ VIRT MEM : 12.912102 GB ] <<<<< .. .. >>>>> [ WALL TIME: 256.484130 s ] [ CPU TIME: 12711.259288 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.012154 GB ] [ VIRT MEM : 12.912102 GB ] <<<<< .. .. >>>>> [ WALL TIME: 256.486266 s ] [ CPU TIME: 12711.533425 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * Number of tasks 94044 * Number of fragmented tasks 5036 * Number of threads for PT2 128 * Memory (Gb) 1.581569106876850 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.515654 0.408E-03 0.477311 0.330E-02 0.015823 0.709E-04 8.9406 4 -193.516017 0.486E-03 0.479615 0.362E-02 0.015889 0.812E-04 10.7897 5 -193.515789 0.442E-03 0.479171 0.283E-02 0.015825 0.917E-04 11.9881 6 -193.516223 0.570E-03 0.483599 0.505E-02 0.015855 0.820E-04 13.2533 7 -193.516485 0.556E-03 0.485033 0.443E-02 0.015906 0.872E-04 14.5435 8 -193.516290 0.519E-03 0.483386 0.418E-02 0.015879 0.800E-04 15.8296 9 -193.515856 0.647E-03 0.480374 0.469E-02 0.015818 0.983E-04 17.1652 12 -193.515886 0.531E-03 0.480857 0.380E-02 0.015823 0.817E-04 18.7846 14 -193.515850 0.511E-03 0.480783 0.374E-02 0.015813 0.763E-04 20.1941 18 -193.515761 0.435E-03 0.480372 0.314E-02 0.015792 0.650E-04 21.9357 20 -193.515660 0.387E-03 0.479712 0.282E-02 0.015774 0.582E-04 23.7447 23 -193.515484 0.352E-03 0.478421 0.262E-02 0.015752 0.521E-04 24.9997 25 -193.515603 0.333E-03 0.479540 0.253E-02 0.015763 0.485E-04 26.2832 28 -193.515608 0.320E-03 0.479671 0.243E-02 0.015761 0.457E-04 27.9926 30 -193.515702 0.305E-03 0.480332 0.232E-02 0.015774 0.436E-04 29.7308 32 -193.515720 0.287E-03 0.480350 0.218E-02 0.015779 0.405E-04 30.7777 34 -193.515677 0.265E-03 0.480025 0.203E-02 0.015773 0.374E-04 31.8833 37 -193.515765 0.252E-03 0.480498 0.189E-02 0.015789 0.371E-04 32.9101 40 -193.515761 0.238E-03 0.480388 0.180E-02 0.015790 0.343E-04 34.0190 42 -193.515837 0.233E-03 0.480880 0.175E-02 0.015803 0.335E-04 35.0360 44 -193.515851 0.221E-03 0.480978 0.166E-02 0.015806 0.321E-04 36.0824 47 -193.515789 0.210E-03 0.480537 0.157E-02 0.015797 0.307E-04 37.1197 50 -193.515928 0.207E-03 0.481625 0.155E-02 0.015815 0.301E-04 38.2883 54 -193.515894 0.193E-03 0.481342 0.145E-02 0.015810 0.278E-04 39.9639 61 -193.515951 0.177E-03 0.481672 0.135E-02 0.015821 0.247E-04 41.1651 67 -193.515987 0.162E-03 0.481807 0.124E-02 0.015829 0.229E-04 42.4296 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.582765530523850E-002 ------- .. >>>>> [ RES MEM : 4.283550 GB ] [ VIRT MEM : 14.221458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 299.940167 s ] [ CPU TIME: 18241.142142 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.283550 GB ] [ VIRT MEM : 14.221458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 299.943937 s ] [ CPU TIME: 18241.259037 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8825768664899437 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.43172530 # PT2 -0.08425425 0.00016061 # rPT2 -0.08294148 0.00015810 # # E+PT2 -193.51597955 0.00016061 # E+rPT2 -193.51466678 0.00015810 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 4.261830931844718E-003 E = -193.431725304618 Variance = 0.481757115340886 +/- 1.220075183486329E-003 PT norm = 0.125808009702238 +/- 9.051206647608137E-005 PT2 = -8.425424683639914E-002 +/- 1.606061308748263E-004 rPT2 = -8.294147771659377E-002 +/- 1.581037196969863E-004 E+PT2 = -193.515979551455 +/- 1.606061308748263E-004 E+rPT2 = -193.514666782335 +/- 1.581037196969863E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.058078123808 Vee = 219.406614600349 Vecp = 0.000000000000000E+000 T = 193.329722241798 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0963 -193.54572859 -0.1130 -193.54440832 -0.1344 -193.54288525 -0.1611 -193.54156644 -0.1944 -193.53958155 -0.2316 -193.53850339 -0.2689 -193.53766000 =========== =================== * Number of unique alpha determinants 24930 * Number of unique beta determinants 24930 .. >>>>> [ RES MEM : 4.293720 GB ] [ VIRT MEM : 14.221458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 324.431462 s ] [ CPU TIME: 18453.935994 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 163840 * Number of threads for diagonalization 128 * Memory(Gb) 0.3604916743934155 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.4317253046 0.004262 0.329E-02 1 -193.4466188852 0.003788 0.230E-03 2 -193.4468797447 0.003830 0.201E-04 3 -193.4469175019 0.003871 0.115E-05 4 -193.4469210251 0.003883 0.111E-06 5 -193.4469213738 0.003889 0.123E-07 6 -193.4469214113 0.003893 0.156E-08 7 -193.4469214158 0.003895 0.165E-09 8 -193.4469214163 0.003895 0.157E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.447224 GB ] [ VIRT MEM : 14.418247 GB ] <<<<< .. .. >>>>> [ WALL TIME: 501.276714 s ] [ CPU TIME: 18910.254084 s ] <<<<< .. .. >>>>> [ RES MEM : 4.373997 GB ] [ VIRT MEM : 14.300076 GB ] <<<<< .. .. >>>>> [ WALL TIME: 501.287576 s ] [ CPU TIME: 18911.646211 s ] <<<<< .. * Energy of state 1 -193.4469214163361 * S^2 of state 1 0.3895191897950161E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.290924 GB ] [ VIRT MEM : 14.221458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 509.820771 s ] [ CPU TIME: 19095.013060 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.293163 GB ] [ VIRT MEM : 14.221458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 509.919727 s ] [ CPU TIME: 19107.161705 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * PT2 Energy denominator -193.4469214163361 .. >>>>> [ RES MEM : 4.314949 GB ] [ VIRT MEM : 14.241974 GB ] <<<<< .. .. >>>>> [ WALL TIME: 509.982978 s ] [ CPU TIME: 19115.256115 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.314949 GB ] [ VIRT MEM : 14.241974 GB ] <<<<< .. .. >>>>> [ WALL TIME: 509.985581 s ] [ CPU TIME: 19115.588771 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * Number of tasks 185465 * Number of fragmented tasks 5722 * Number of threads for PT2 128 * Memory (Gb) 3.153532142937183 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.519091 0.567E-03 0.429128 0.623E-02 0.012958 0.391E-04 30.8526 4 -193.519227 0.391E-03 0.429175 0.409E-02 0.013001 0.523E-04 36.4031 5 -193.519728 0.594E-03 0.433859 0.550E-02 0.013045 0.621E-04 40.1234 6 -193.519483 0.530E-03 0.431591 0.495E-02 0.013023 0.530E-04 44.3018 7 -193.519116 0.605E-03 0.428878 0.520E-02 0.012973 0.702E-04 47.8466 8 -193.519306 0.552E-03 0.429547 0.446E-02 0.013014 0.727E-04 52.0395 9 -193.519209 0.492E-03 0.428722 0.394E-02 0.013005 0.642E-04 55.8061 10 -193.519176 0.427E-03 0.428902 0.344E-02 0.012993 0.555E-04 57.1096 11 -193.519466 0.501E-03 0.430562 0.361E-02 0.013044 0.756E-04 58.3056 12 -193.519500 0.462E-03 0.430868 0.324E-02 0.013045 0.702E-04 60.3149 13 -193.519303 0.465E-03 0.429825 0.319E-02 0.013007 0.721E-04 62.3525 14 -193.519172 0.456E-03 0.428687 0.327E-02 0.012992 0.688E-04 64.7582 15 -193.519298 0.440E-03 0.429459 0.306E-02 0.013014 0.669E-04 66.3730 17 -193.519177 0.395E-03 0.428501 0.277E-02 0.012998 0.597E-04 67.5681 18 -193.519131 0.375E-03 0.428156 0.255E-02 0.012993 0.593E-04 69.9462 19 -193.519379 0.435E-03 0.429661 0.285E-02 0.013035 0.702E-04 72.3614 20 -193.519280 0.424E-03 0.428859 0.287E-02 0.013023 0.661E-04 75.0226 21 -193.519281 0.403E-03 0.428944 0.273E-02 0.013023 0.628E-04 76.2329 23 -193.519388 0.418E-03 0.429354 0.286E-02 0.013046 0.646E-04 78.7219 25 -193.519406 0.384E-03 0.429615 0.267E-02 0.013046 0.584E-04 81.8758 27 -193.519252 0.383E-03 0.428338 0.270E-02 0.013029 0.570E-04 84.2729 28 -193.519278 0.373E-03 0.428582 0.266E-02 0.013032 0.549E-04 86.5128 29 -193.519342 0.365E-03 0.429156 0.262E-02 0.013039 0.531E-04 88.4153 30 -193.519377 0.354E-03 0.429358 0.253E-02 0.013046 0.517E-04 90.7415 32 -193.519344 0.340E-03 0.429192 0.241E-02 0.013039 0.506E-04 93.9341 33 -193.519415 0.342E-03 0.429788 0.243E-02 0.013047 0.509E-04 95.0864 34 -193.519354 0.337E-03 0.429274 0.241E-02 0.013041 0.498E-04 96.4883 35 -193.519349 0.327E-03 0.429326 0.234E-02 0.013038 0.484E-04 97.7902 37 -193.519324 0.307E-03 0.429509 0.222E-02 0.013026 0.451E-04 99.2190 39 -193.519280 0.295E-03 0.429309 0.211E-02 0.013017 0.438E-04 100.8354 40 -193.519381 0.307E-03 0.430096 0.223E-02 0.013030 0.447E-04 102.1514 41 -193.519402 0.301E-03 0.430319 0.218E-02 0.013032 0.436E-04 103.3549 42 -193.519483 0.304E-03 0.430886 0.220E-02 0.013045 0.445E-04 105.4829 43 -193.519485 0.295E-03 0.430608 0.211E-02 0.013052 0.435E-04 106.9701 45 -193.519421 0.285E-03 0.430206 0.204E-02 0.013041 0.422E-04 108.1973 46 -193.519330 0.292E-03 0.429623 0.208E-02 0.013026 0.433E-04 109.2450 47 -193.519251 0.297E-03 0.429026 0.212E-02 0.013016 0.437E-04 110.2571 49 -193.519190 0.294E-03 0.428577 0.210E-02 0.013007 0.435E-04 112.2737 51 -193.519130 0.283E-03 0.428172 0.202E-02 0.012997 0.420E-04 114.9889 54 -193.519126 0.272E-03 0.427960 0.192E-02 0.013001 0.408E-04 116.1463 56 -193.519130 0.263E-03 0.427901 0.186E-02 0.013003 0.395E-04 117.2450 58 -193.519142 0.254E-03 0.427949 0.179E-02 0.013006 0.381E-04 118.5397 61 -193.519233 0.259E-03 0.428627 0.187E-02 0.013018 0.383E-04 119.9051 63 -193.519212 0.252E-03 0.428550 0.181E-02 0.013014 0.373E-04 121.6618 67 -193.519247 0.251E-03 0.428831 0.180E-02 0.013018 0.371E-04 123.2988 69 -193.519212 0.248E-03 0.428635 0.178E-02 0.013012 0.366E-04 124.3553 71 -193.519211 0.240E-03 0.428597 0.173E-02 0.013012 0.353E-04 125.7560 73 -193.519227 0.234E-03 0.428709 0.168E-02 0.013015 0.344E-04 126.9575 75 -193.519261 0.230E-03 0.429023 0.166E-02 0.013018 0.337E-04 128.1243 77 -193.519265 0.224E-03 0.429017 0.161E-02 0.013020 0.328E-04 129.7237 80 -193.519231 0.220E-03 0.428721 0.159E-02 0.013016 0.323E-04 131.6117 83 -193.519158 0.214E-03 0.428188 0.154E-02 0.013006 0.314E-04 132.8485 85 -193.519121 0.210E-03 0.427895 0.152E-02 0.013001 0.308E-04 134.6347 87 -193.519095 0.206E-03 0.427701 0.149E-02 0.012997 0.302E-04 136.3030 89 -193.519070 0.203E-03 0.427521 0.146E-02 0.012994 0.297E-04 137.4116 92 -193.518998 0.202E-03 0.426957 0.144E-02 0.012985 0.297E-04 139.1995 96 -193.519013 0.205E-03 0.427052 0.148E-02 0.012987 0.300E-04 141.3682 101 -193.519071 0.199E-03 0.427611 0.144E-02 0.012992 0.288E-04 142.7593 104 -193.519136 0.200E-03 0.428051 0.144E-02 0.013002 0.290E-04 144.6179 107 -193.519155 0.196E-03 0.428226 0.142E-02 0.013004 0.284E-04 145.9327 110 -193.519118 0.192E-03 0.428006 0.140E-02 0.012998 0.278E-04 147.0629 112 -193.519126 0.188E-03 0.428055 0.137E-02 0.012999 0.271E-04 148.1353 114 -193.519135 0.185E-03 0.428112 0.135E-02 0.013001 0.267E-04 149.4253 118 -193.519131 0.181E-03 0.428080 0.132E-02 0.013000 0.260E-04 151.4679 122 -193.519079 0.182E-03 0.427740 0.133E-02 0.012993 0.261E-04 153.3479 124 -193.519074 0.180E-03 0.427694 0.131E-02 0.012992 0.259E-04 155.1444 126 -193.519077 0.178E-03 0.427664 0.130E-02 0.012993 0.256E-04 156.6361 128 -193.519100 0.175E-03 0.427776 0.127E-02 0.012998 0.251E-04 158.0924 134 -193.519056 0.168E-03 0.427509 0.122E-02 0.012990 0.243E-04 159.7406 136 -193.519087 0.165E-03 0.427722 0.120E-02 0.012995 0.236E-04 160.9402 138 -193.519099 0.164E-03 0.427826 0.120E-02 0.012996 0.235E-04 163.0597 143 -193.519112 0.159E-03 0.427903 0.117E-02 0.012999 0.229E-04 164.3795 146 -193.519130 0.157E-03 0.428068 0.115E-02 0.013001 0.225E-04 165.6844 148 -193.519119 0.155E-03 0.427951 0.114E-02 0.013000 0.222E-04 167.3254 152 -193.519127 0.151E-03 0.427981 0.111E-02 0.013002 0.215E-04 168.9886 154 -193.519112 0.151E-03 0.427845 0.111E-02 0.013000 0.215E-04 170.2650 157 -193.519090 0.145E-03 0.427701 0.107E-02 0.012997 0.207E-04 171.7753 160 -193.519082 0.143E-03 0.427681 0.105E-02 0.012995 0.204E-04 173.1344 163 -193.519072 0.141E-03 0.427539 0.104E-02 0.012995 0.202E-04 174.1444 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.299524391906243E-002 ------- .. >>>>> [ RES MEM : 4.580883 GB ] [ VIRT MEM : 14.473785 GB ] <<<<< .. .. >>>>> [ WALL TIME: 685.137601 s ] [ CPU TIME: 41432.440235 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.580883 GB ] [ VIRT MEM : 14.473785 GB ] <<<<< .. .. >>>>> [ WALL TIME: 685.140830 s ] [ CPU TIME: 41432.443349 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8996588445269064 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.44692142 # PT2 -0.07215039 0.00014129 # rPT2 -0.07122480 0.00013948 # # E+PT2 -193.51907180 0.00014129 # E+rPT2 -193.51814622 0.00013948 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 3.895191897950161E-003 E = -193.446921416336 Variance = 0.427538803699925 +/- 1.042609153221127E-003 PT norm = 0.113996683807304 +/- 8.842760845405777E-005 PT2 = -7.215038844332057E-002 +/- 1.412938571441602E-004 rPT2 = -7.122480473273114E-002 +/- 1.394812640951052E-004 E+PT2 = -193.519071804779 +/- 1.412938571441602E-004 E+rPT2 = -193.518146221069 +/- 1.394812640951052E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.058875596402 Vee = 219.373863714550 Vecp = 0.000000000000000E+000 T = 193.348074488472 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0829 -193.53929748 -0.0963 -193.54247080 -0.1130 -193.54302646 -0.1344 -193.54248473 -0.1611 -193.54163864 -0.1944 -193.54008157 -0.2316 -193.53910491 =========== =================== * Number of unique alpha determinants 43674 * Number of unique beta determinants 43671 .. >>>>> [ RES MEM : 4.677200 GB ] [ VIRT MEM : 14.559509 GB ] <<<<< .. .. >>>>> [ WALL TIME: 738.136972 s ] [ CPU TIME: 41712.187787 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 327680 * Number of threads for diagonalization 128 * Memory(Gb) 0.6883698813617229 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.4469214163 0.003895 0.263E-02 1 -193.4595272094 0.003478 0.215E-03 2 -193.4597592548 0.003498 0.129E-04 3 -193.4597893131 0.003530 0.110E-05 4 -193.4597927163 0.003539 0.136E-06 5 -193.4597931338 0.003543 0.173E-07 6 -193.4597931879 0.003546 0.243E-08 7 -193.4597931953 0.003548 0.321E-09 8 -193.4597931963 0.003549 0.380E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.975559 GB ] [ VIRT MEM : 14.951611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1171.381970 s ] [ CPU TIME: 42455.425967 s ] <<<<< .. .. >>>>> [ RES MEM : 4.672791 GB ] [ VIRT MEM : 14.559509 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1171.415270 s ] [ CPU TIME: 42459.687583 s ] <<<<< .. * Energy of state 1 -193.4597931962691 * S^2 of state 1 0.3548729604372421E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.660263 GB ] [ VIRT MEM : 14.555599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1180.019899 s ] [ CPU TIME: 42643.303458 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.666813 GB ] [ VIRT MEM : 14.549381 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1180.248336 s ] [ CPU TIME: 42670.685332 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * PT2 Energy denominator -193.4597931962691 .. >>>>> [ RES MEM : 4.708397 GB ] [ VIRT MEM : 14.589428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1180.366275 s ] [ CPU TIME: 42685.783127 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.709690 GB ] [ VIRT MEM : 14.589428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1180.382815 s ] [ CPU TIME: 42687.900411 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * Number of tasks 363044 * Number of fragmented tasks 6405 * Number of threads for PT2 128 * Memory (Gb) 6.297458215057850 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.522528 0.119E-02 0.383067 0.122E-01 0.010910 0.113E-03 68.1469 4 -193.522189 0.862E-03 0.380748 0.849E-02 0.010859 0.909E-04 78.5513 5 -193.522324 0.669E-03 0.382123 0.661E-02 0.010870 0.691E-04 86.6515 6 -193.522835 0.789E-03 0.386429 0.716E-02 0.010924 0.837E-04 96.5385 7 -193.522933 0.661E-03 0.386957 0.592E-02 0.010938 0.726E-04 101.5921 8 -193.523247 0.658E-03 0.389592 0.571E-02 0.010974 0.744E-04 110.5527 9 -193.523304 0.583E-03 0.389830 0.494E-02 0.010981 0.685E-04 118.9794 10 -193.523087 0.574E-03 0.388696 0.473E-02 0.010938 0.740E-04 120.4811 11 -193.522955 0.540E-03 0.387775 0.437E-02 0.010918 0.710E-04 122.7436 12 -193.522752 0.539E-03 0.386170 0.430E-02 0.010894 0.719E-04 126.7585 13 -193.522699 0.494E-03 0.385604 0.394E-02 0.010892 0.662E-04 129.5143 14 -193.522710 0.464E-03 0.385216 0.373E-02 0.010904 0.610E-04 134.4672 15 -193.522680 0.423E-03 0.385526 0.332E-02 0.010887 0.591E-04 138.4555 17 -193.522977 0.470E-03 0.387530 0.361E-02 0.010934 0.659E-04 141.6104 18 -193.522875 0.455E-03 0.386767 0.349E-02 0.010922 0.634E-04 143.4734 19 -193.522847 0.424E-03 0.386876 0.325E-02 0.010910 0.595E-04 149.1631 20 -193.522840 0.402E-03 0.386782 0.308E-02 0.010912 0.565E-04 153.6406 22 -193.522643 0.391E-03 0.385025 0.301E-02 0.010892 0.548E-04 156.4513 23 -193.522582 0.378E-03 0.384656 0.289E-02 0.010880 0.535E-04 158.2131 24 -193.522595 0.366E-03 0.384938 0.277E-02 0.010878 0.521E-04 160.7763 25 -193.522549 0.354E-03 0.384423 0.271E-02 0.010877 0.500E-04 162.1575 26 -193.522622 0.348E-03 0.384988 0.266E-02 0.010887 0.492E-04 163.6983 27 -193.522540 0.352E-03 0.384360 0.273E-02 0.010876 0.485E-04 169.7571 28 -193.522506 0.341E-03 0.383976 0.266E-02 0.010874 0.468E-04 173.0525 29 -193.522491 0.338E-03 0.384259 0.259E-02 0.010863 0.482E-04 176.8402 30 -193.522438 0.330E-03 0.383813 0.254E-02 0.010856 0.471E-04 180.2971 31 -193.522516 0.329E-03 0.384394 0.253E-02 0.010867 0.468E-04 181.7960 32 -193.522505 0.320E-03 0.384352 0.244E-02 0.010865 0.462E-04 184.4192 33 -193.522558 0.314E-03 0.384724 0.241E-02 0.010874 0.452E-04 186.1675 34 -193.522592 0.303E-03 0.385079 0.235E-02 0.010877 0.429E-04 190.1900 36 -193.522535 0.292E-03 0.384670 0.225E-02 0.010870 0.416E-04 192.8234 37 -193.522434 0.302E-03 0.383896 0.232E-02 0.010856 0.428E-04 193.9259 38 -193.522441 0.294E-03 0.384087 0.227E-02 0.010854 0.417E-04 194.9407 39 -193.522410 0.288E-03 0.384289 0.221E-02 0.010841 0.413E-04 195.9906 40 -193.522439 0.282E-03 0.384482 0.216E-02 0.010845 0.405E-04 197.7302 41 -193.522466 0.272E-03 0.384641 0.212E-02 0.010849 0.384E-04 201.1305 42 -193.522495 0.267E-03 0.384879 0.208E-02 0.010852 0.376E-04 204.0493 43 -193.522486 0.261E-03 0.384809 0.203E-02 0.010851 0.367E-04 206.0670 45 -193.522563 0.259E-03 0.385237 0.206E-02 0.010865 0.356E-04 208.6703 47 -193.522553 0.262E-03 0.385030 0.209E-02 0.010866 0.355E-04 211.5652 49 -193.522524 0.258E-03 0.384737 0.205E-02 0.010865 0.351E-04 213.1825 50 -193.522498 0.252E-03 0.384402 0.200E-02 0.010865 0.345E-04 215.6148 51 -193.522471 0.249E-03 0.384223 0.197E-02 0.010861 0.340E-04 216.7510 52 -193.522471 0.244E-03 0.384195 0.193E-02 0.010862 0.333E-04 217.9485 54 -193.522458 0.244E-03 0.384012 0.192E-02 0.010862 0.334E-04 220.6173 56 -193.522458 0.235E-03 0.384025 0.185E-02 0.010863 0.323E-04 222.3071 58 -193.522486 0.228E-03 0.384207 0.179E-02 0.010867 0.316E-04 224.2243 60 -193.522392 0.230E-03 0.383562 0.180E-02 0.010853 0.319E-04 225.3476 61 -193.522389 0.227E-03 0.383597 0.177E-02 0.010851 0.314E-04 226.6456 63 -193.522379 0.228E-03 0.383383 0.176E-02 0.010852 0.318E-04 229.9221 67 -193.522502 0.224E-03 0.384362 0.173E-02 0.010868 0.314E-04 231.4070 68 -193.522511 0.221E-03 0.384404 0.171E-02 0.010870 0.310E-04 232.9356 69 -193.522504 0.218E-03 0.384373 0.168E-02 0.010869 0.305E-04 234.0485 71 -193.522426 0.219E-03 0.383795 0.169E-02 0.010858 0.308E-04 236.4599 74 -193.522406 0.215E-03 0.383786 0.168E-02 0.010851 0.299E-04 239.3068 75 -193.522423 0.213E-03 0.383896 0.166E-02 0.010854 0.296E-04 240.6741 77 -193.522439 0.208E-03 0.384063 0.162E-02 0.010856 0.289E-04 243.1472 78 -193.522407 0.206E-03 0.383866 0.159E-02 0.010850 0.290E-04 244.4220 79 -193.522380 0.205E-03 0.383658 0.158E-02 0.010847 0.289E-04 245.5092 80 -193.522346 0.206E-03 0.383371 0.159E-02 0.010843 0.288E-04 246.8660 82 -193.522390 0.203E-03 0.383777 0.157E-02 0.010847 0.283E-04 248.2843 84 -193.522387 0.198E-03 0.383785 0.154E-02 0.010847 0.276E-04 250.0996 85 -193.522380 0.196E-03 0.383844 0.152E-02 0.010843 0.272E-04 251.1345 86 -193.522399 0.195E-03 0.383968 0.151E-02 0.010846 0.271E-04 253.1840 87 -193.522422 0.194E-03 0.384115 0.150E-02 0.010850 0.270E-04 254.5093 90 -193.522448 0.191E-03 0.384297 0.147E-02 0.010853 0.266E-04 256.1709 91 -193.522473 0.190E-03 0.384491 0.147E-02 0.010857 0.265E-04 257.3752 92 -193.522478 0.187E-03 0.384541 0.144E-02 0.010857 0.261E-04 258.7575 93 -193.522486 0.185E-03 0.384624 0.143E-02 0.010858 0.258E-04 259.9497 96 -193.522444 0.182E-03 0.384301 0.140E-02 0.010852 0.254E-04 261.4853 97 -193.522442 0.183E-03 0.384296 0.140E-02 0.010851 0.255E-04 262.7638 98 -193.522432 0.181E-03 0.384228 0.139E-02 0.010850 0.253E-04 264.3533 101 -193.522490 0.181E-03 0.384602 0.138E-02 0.010859 0.254E-04 265.7329 104 -193.522484 0.182E-03 0.384615 0.138E-02 0.010857 0.255E-04 268.6785 105 -193.522509 0.183E-03 0.384764 0.138E-02 0.010861 0.258E-04 270.0798 108 -193.522502 0.180E-03 0.384688 0.136E-02 0.010861 0.256E-04 271.2855 110 -193.522523 0.182E-03 0.384826 0.137E-02 0.010864 0.259E-04 272.8144 112 -193.522507 0.180E-03 0.384753 0.135E-02 0.010861 0.256E-04 274.3350 113 -193.522525 0.178E-03 0.384954 0.134E-02 0.010862 0.254E-04 275.8393 114 -193.522540 0.177E-03 0.385064 0.133E-02 0.010864 0.253E-04 277.3351 115 -193.522551 0.176E-03 0.385161 0.133E-02 0.010865 0.251E-04 278.9643 120 -193.522595 0.171E-03 0.385384 0.128E-02 0.010873 0.245E-04 282.0915 123 -193.522600 0.167E-03 0.385396 0.125E-02 0.010874 0.239E-04 284.8534 124 -193.522614 0.166E-03 0.385508 0.124E-02 0.010876 0.237E-04 288.4946 127 -193.522629 0.163E-03 0.385630 0.122E-02 0.010878 0.233E-04 290.1014 128 -193.522628 0.162E-03 0.385602 0.121E-02 0.010878 0.231E-04 291.5608 131 -193.522662 0.161E-03 0.385820 0.120E-02 0.010884 0.231E-04 293.4998 135 -193.522664 0.155E-03 0.385860 0.117E-02 0.010884 0.220E-04 294.5380 136 -193.522669 0.153E-03 0.385886 0.116E-02 0.010884 0.218E-04 295.6248 137 -193.522680 0.153E-03 0.385976 0.115E-02 0.010886 0.217E-04 296.9207 138 -193.522681 0.152E-03 0.385979 0.114E-02 0.010886 0.216E-04 298.4519 141 -193.522683 0.147E-03 0.385985 0.111E-02 0.010887 0.209E-04 299.4981 142 -193.522705 0.147E-03 0.386106 0.110E-02 0.010890 0.211E-04 302.4397 146 -193.522737 0.147E-03 0.386312 0.110E-02 0.010896 0.211E-04 303.7251 147 -193.522725 0.146E-03 0.386258 0.109E-02 0.010893 0.211E-04 305.1527 149 -193.522699 0.143E-03 0.385990 0.106E-02 0.010892 0.209E-04 306.6036 151 -193.522683 0.142E-03 0.385876 0.105E-02 0.010889 0.207E-04 308.0485 152 -193.522690 0.141E-03 0.385910 0.105E-02 0.010890 0.206E-04 309.0777 153 -193.522679 0.141E-03 0.385806 0.105E-02 0.010889 0.205E-04 310.2383 154 -193.522673 0.140E-03 0.385754 0.104E-02 0.010889 0.204E-04 311.2628 155 -193.522683 0.139E-03 0.385807 0.104E-02 0.010891 0.203E-04 312.5401 157 -193.522674 0.141E-03 0.385720 0.105E-02 0.010889 0.203E-04 315.2143 160 -193.522662 0.139E-03 0.385694 0.103E-02 0.010887 0.200E-04 316.4761 162 -193.522659 0.138E-03 0.385672 0.103E-02 0.010887 0.200E-04 317.7207 163 -193.522662 0.138E-03 0.385707 0.103E-02 0.010887 0.198E-04 318.9966 165 -193.522624 0.136E-03 0.385411 0.102E-02 0.010882 0.196E-04 320.1412 168 -193.522636 0.134E-03 0.385503 0.101E-02 0.010883 0.193E-04 321.5815 169 -193.522624 0.134E-03 0.385426 0.100E-02 0.010882 0.192E-04 322.8574 171 -193.522630 0.133E-03 0.385473 0.993E-03 0.010883 0.191E-04 324.9222 172 -193.522639 0.132E-03 0.385524 0.990E-03 0.010884 0.190E-04 326.3410 174 -193.522645 0.131E-03 0.385585 0.985E-03 0.010885 0.189E-04 327.9782 177 -193.522654 0.130E-03 0.385604 0.976E-03 0.010887 0.188E-04 329.6969 181 -193.522621 0.129E-03 0.385333 0.966E-03 0.010883 0.185E-04 331.7259 184 -193.522610 0.128E-03 0.385273 0.962E-03 0.010881 0.183E-04 333.2781 186 -193.522633 0.128E-03 0.385456 0.963E-03 0.010884 0.182E-04 334.7140 189 -193.522616 0.126E-03 0.385306 0.954E-03 0.010881 0.180E-04 335.9549 191 -193.522604 0.125E-03 0.385193 0.948E-03 0.010880 0.178E-04 337.8658 192 -193.522597 0.125E-03 0.385136 0.945E-03 0.010879 0.177E-04 339.5546 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.088002941015952E-002 ------- .. >>>>> [ RES MEM : 7.355011 GB ] [ VIRT MEM : 17.772587 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1521.912715 s ] [ CPU TIME: 86170.194188 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 7.355011 GB ] [ VIRT MEM : 17.772587 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1521.919121 s ] [ CPU TIME: 86170.200472 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9129359722018828 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.45979320 # PT2 -0.06280508 0.00012426 # rPT2 -0.06212911 0.00012293 # # E+PT2 -193.52259827 0.00012426 # E+rPT2 -193.52192231 0.00012293 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 3.548729604372421E-003 E = -193.459793196269 Variance = 0.385123588769918 +/- 9.402589062661057E-004 PT norm = 0.104307379461664 +/- 8.468526020832631E-005 PT2 = -6.280507621973272E-002 +/- 1.242627198568526E-004 rPT2 = -6.212910967919605E-002 +/- 1.229252890962333E-004 E+PT2 = -193.522598272489 +/- 1.242627198568526E-004 E+rPT2 = -193.521922305948 +/- 1.229252890962333E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.056963571596 Vee = 219.342713446097 Vecp = 0.000000000000000E+000 T = 193.364440952186 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0712 -193.54771525 -0.0829 -193.54320469 -0.0963 -193.54359182 -0.1130 -193.54358164 -0.1344 -193.54300870 -0.1611 -193.54220754 -0.1944 -193.54081494 =========== =================== * Number of unique alpha determinants 75368 * Number of unique beta determinants 75378 .. >>>>> [ RES MEM : 4.250439 GB ] [ VIRT MEM : 14.080269 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1653.782082 s ] [ CPU TIME: 86592.368980 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 655360 * Number of threads for diagonalization 128 * Memory(Gb) 1.313766460865736 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.4597931963 0.003549 0.216E-02 1 -193.4707717684 0.003311 0.200E-03 2 -193.4709891327 0.003344 0.105E-04 3 -193.4710168222 0.003379 0.117E-05 4 -193.4710205429 0.003388 0.181E-06 5 -193.4710211205 0.003391 0.271E-07 6 -193.4710212082 0.003395 0.436E-08 7 -193.4710212223 0.003397 0.656E-09 8 -193.4710212245 0.003397 0.912E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.847420 GB ] [ VIRT MEM : 14.854931 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2808.701334 s ] [ CPU TIME: 88300.068441 s ] <<<<< .. .. >>>>> [ RES MEM : 4.241917 GB ] [ VIRT MEM : 14.072205 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2808.757165 s ] [ CPU TIME: 88307.216042 s ] <<<<< .. * Energy of state 1 -193.4710212244688 * S^2 of state 1 0.3397410998525572E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.229565 GB ] [ VIRT MEM : 14.072205 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2814.831518 s ] [ CPU TIME: 88438.319566 s ] <<<<< .. * Number of generators 655360 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.193565 GB ] [ VIRT MEM : 14.020885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2815.294900 s ] [ CPU TIME: 88495.858694 s ] <<<<< .. * Number of selectors 655360 * pt2_n_tasks_max 66 * PT2 Energy denominator -193.4710212244688 .. >>>>> [ RES MEM : 4.272194 GB ] [ VIRT MEM : 14.099995 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2815.497551 s ] [ CPU TIME: 88521.797997 s ] <<<<< .. * Number of generators 655360 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.272194 GB ] [ VIRT MEM : 14.099995 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2815.507828 s ] [ CPU TIME: 88523.113426 s ] <<<<< .. * Number of selectors 655360 * pt2_n_tasks_max 66 * Number of tasks 725306 * Number of fragmented tasks 7084 * Number of threads for PT2 128 * Memory (Gb) 12.58537667691708 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.526684 0.397E-02 0.348214 0.250E-01 0.009382 0.646E-03 143.5487 4 -193.526918 0.268E-02 0.351849 0.176E-01 0.009382 0.426E-03 165.1800 5 -193.526969 0.203E-02 0.353337 0.134E-01 0.009365 0.324E-03 182.0107 6 -193.526245 0.181E-02 0.348405 0.120E-01 0.009250 0.288E-03 201.4565 7 -193.525887 0.156E-02 0.346406 0.103E-01 0.009186 0.250E-03 213.0723 8 -193.526083 0.136E-02 0.348192 0.905E-02 0.009208 0.216E-03 231.4378 9 -193.525725 0.125E-02 0.345227 0.848E-02 0.009164 0.196E-03 246.7257 10 -193.525697 0.111E-02 0.345065 0.767E-02 0.009160 0.170E-03 249.9526 11 -193.525806 0.101E-02 0.345871 0.688E-02 0.009174 0.156E-03 254.4703 12 -193.525817 0.920E-03 0.346140 0.635E-02 0.009171 0.141E-03 261.0017 13 -193.525865 0.842E-03 0.347178 0.589E-02 0.009165 0.130E-03 265.7643 14 -193.526007 0.787E-03 0.348527 0.557E-02 0.009182 0.120E-03 276.7367 15 -193.525780 0.767E-03 0.346699 0.549E-02 0.009153 0.116E-03 281.1776 16 -193.525555 0.747E-03 0.344768 0.541E-02 0.009126 0.112E-03 282.5046 17 -193.525465 0.707E-03 0.344164 0.512E-02 0.009113 0.106E-03 288.3664 18 -193.525429 0.663E-03 0.343751 0.483E-02 0.009110 0.986E-04 290.5786 19 -193.525554 0.639E-03 0.344684 0.466E-02 0.009128 0.949E-04 302.1149 20 -193.525545 0.597E-03 0.344462 0.431E-02 0.009131 0.897E-04 313.5155 21 -193.525561 0.568E-03 0.344509 0.410E-02 0.009135 0.854E-04 316.0292 22 -193.525696 0.556E-03 0.345264 0.398E-02 0.009159 0.849E-04 321.1057 23 -193.525813 0.544E-03 0.346278 0.394E-02 0.009172 0.823E-04 322.4676 24 -193.525750 0.524E-03 0.345926 0.378E-02 0.009161 0.796E-04 328.9697 25 -193.525929 0.530E-03 0.347187 0.379E-02 0.009187 0.809E-04 331.8666 26 -193.526006 0.515E-03 0.347693 0.367E-02 0.009199 0.787E-04 333.8182 27 -193.526097 0.504E-03 0.348153 0.356E-02 0.009217 0.778E-04 344.8926 28 -193.526034 0.494E-03 0.347522 0.353E-02 0.009211 0.748E-04 353.7742 29 -193.526001 0.473E-03 0.347354 0.340E-02 0.009204 0.715E-04 360.3953 30 -193.526050 0.459E-03 0.347648 0.330E-02 0.009214 0.697E-04 368.4030 31 -193.525985 0.452E-03 0.347162 0.329E-02 0.009204 0.670E-04 371.2500 32 -193.525898 0.448E-03 0.346424 0.324E-02 0.009194 0.665E-04 376.9557 33 -193.525894 0.436E-03 0.346670 0.316E-02 0.009187 0.644E-04 381.4604 34 -193.525943 0.424E-03 0.347236 0.311E-02 0.009191 0.622E-04 386.5009 35 -193.525977 0.413E-03 0.347603 0.304E-02 0.009193 0.604E-04 389.2354 36 -193.526052 0.408E-03 0.348322 0.304E-02 0.009201 0.592E-04 392.6239 37 -193.526075 0.400E-03 0.348448 0.298E-02 0.009205 0.578E-04 395.6990 38 -193.526034 0.391E-03 0.348078 0.292E-02 0.009201 0.564E-04 397.3653 39 -193.525987 0.384E-03 0.347799 0.286E-02 0.009193 0.555E-04 401.2037 40 -193.525938 0.381E-03 0.347453 0.285E-02 0.009186 0.549E-04 404.4287 41 -193.525908 0.373E-03 0.347192 0.279E-02 0.009182 0.537E-04 410.1263 42 -193.525857 0.372E-03 0.346723 0.276E-02 0.009177 0.540E-04 414.7145 43 -193.525886 0.364E-03 0.346944 0.271E-02 0.009180 0.528E-04 419.5920 44 -193.525862 0.356E-03 0.346606 0.262E-02 0.009181 0.520E-04 420.6405 45 -193.525871 0.348E-03 0.346607 0.256E-02 0.009183 0.509E-04 423.4476 46 -193.525795 0.349E-03 0.345987 0.258E-02 0.009174 0.507E-04 424.7462 47 -193.525823 0.337E-03 0.346155 0.253E-02 0.009179 0.484E-04 428.5235 48 -193.525791 0.331E-03 0.345719 0.249E-02 0.009178 0.471E-04 430.8739 49 -193.525751 0.326E-03 0.345436 0.246E-02 0.009172 0.465E-04 433.7507 50 -193.525777 0.321E-03 0.345656 0.245E-02 0.009176 0.451E-04 436.4761 51 -193.525812 0.317E-03 0.345919 0.241E-02 0.009180 0.445E-04 438.8427 52 -193.525793 0.311E-03 0.345683 0.238E-02 0.009180 0.436E-04 441.4008 53 -193.525833 0.310E-03 0.345975 0.238E-02 0.009185 0.429E-04 442.8138 54 -193.525835 0.304E-03 0.345911 0.234E-02 0.009187 0.421E-04 445.6994 55 -193.525873 0.301E-03 0.346233 0.232E-02 0.009191 0.416E-04 448.2146 56 -193.525866 0.298E-03 0.346089 0.229E-02 0.009192 0.413E-04 449.2414 58 -193.525880 0.295E-03 0.346216 0.226E-02 0.009193 0.409E-04 452.8765 60 -193.525820 0.288E-03 0.345742 0.221E-02 0.009186 0.399E-04 455.0128 61 -193.525892 0.293E-03 0.346261 0.224E-02 0.009196 0.407E-04 456.4595 62 -193.525879 0.286E-03 0.346265 0.218E-02 0.009192 0.401E-04 458.4368 63 -193.525876 0.282E-03 0.346251 0.214E-02 0.009192 0.395E-04 462.1584 65 -193.525887 0.275E-03 0.346314 0.208E-02 0.009194 0.386E-04 463.7673 67 -193.525901 0.275E-03 0.346359 0.209E-02 0.009197 0.385E-04 466.0312 68 -193.525927 0.269E-03 0.346540 0.204E-02 0.009201 0.378E-04 467.9949 69 -193.525876 0.270E-03 0.346113 0.205E-02 0.009195 0.378E-04 470.9802 71 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507.3631 91 -193.525826 0.243E-03 0.345894 0.183E-02 0.009186 0.345E-04 511.5646 92 -193.525803 0.241E-03 0.345670 0.182E-02 0.009184 0.340E-04 513.5313 93 -193.525807 0.238E-03 0.345698 0.180E-02 0.009184 0.337E-04 515.1735 95 -193.525801 0.234E-03 0.345622 0.176E-02 0.009183 0.330E-04 516.6754 96 -193.525810 0.231E-03 0.345721 0.175E-02 0.009184 0.327E-04 519.1561 97 -193.525822 0.228E-03 0.345771 0.172E-02 0.009186 0.322E-04 521.9171 100 -193.525799 0.228E-03 0.345595 0.172E-02 0.009184 0.323E-04 523.9753 101 -193.525794 0.226E-03 0.345552 0.170E-02 0.009183 0.320E-04 526.3947 103 -193.525778 0.222E-03 0.345450 0.167E-02 0.009180 0.314E-04 528.4177 104 -193.525794 0.219E-03 0.345626 0.164E-02 0.009181 0.309E-04 531.7810 105 -193.525798 0.216E-03 0.345637 0.163E-02 0.009182 0.307E-04 534.3652 107 -193.525816 0.213E-03 0.345726 0.160E-02 0.009185 0.302E-04 535.8832 109 -193.525789 0.209E-03 0.345496 0.157E-02 0.009182 0.297E-04 537.1672 110 -193.525794 0.207E-03 0.345568 0.155E-02 0.009182 0.295E-04 538.7663 111 -193.525836 0.210E-03 0.345875 0.157E-02 0.009188 0.298E-04 541.2584 112 -193.525813 0.209E-03 0.345700 0.157E-02 0.009184 0.297E-04 542.3874 113 -193.525821 0.207E-03 0.345775 0.155E-02 0.009185 0.294E-04 544.6235 114 -193.525884 0.215E-03 0.346235 0.161E-02 0.009194 0.304E-04 546.3390 115 -193.525858 0.214E-03 0.346031 0.161E-02 0.009191 0.304E-04 547.9080 118 -193.525859 0.209E-03 0.346055 0.156E-02 0.009190 0.297E-04 549.8524 120 -193.525862 0.206E-03 0.346082 0.154E-02 0.009190 0.292E-04 555.7763 123 -193.525823 0.202E-03 0.345819 0.151E-02 0.009185 0.288E-04 558.9432 124 -193.525787 0.204E-03 0.345554 0.152E-02 0.009180 0.290E-04 561.4970 125 -193.525746 0.206E-03 0.345342 0.154E-02 0.009172 0.293E-04 563.9965 126 -193.525759 0.205E-03 0.345394 0.153E-02 0.009175 0.292E-04 567.1076 128 -193.525722 0.204E-03 0.345161 0.153E-02 0.009169 0.291E-04 569.8946 131 -193.525746 0.200E-03 0.345306 0.150E-02 0.009173 0.285E-04 573.4337 132 -193.525761 0.199E-03 0.345493 0.148E-02 0.009173 0.285E-04 575.0666 135 -193.525731 0.197E-03 0.345220 0.148E-02 0.009170 0.282E-04 576.7503 136 -193.525717 0.197E-03 0.345125 0.147E-02 0.009168 0.281E-04 578.7116 137 -193.525684 0.198E-03 0.344887 0.148E-02 0.009163 0.283E-04 581.2278 138 -193.525694 0.197E-03 0.344966 0.147E-02 0.009165 0.281E-04 582.6606 139 -193.525719 0.197E-03 0.345187 0.147E-02 0.009167 0.280E-04 584.2311 141 -193.525735 0.196E-03 0.345333 0.147E-02 0.009169 0.279E-04 585.5023 142 -193.525730 0.195E-03 0.345287 0.146E-02 0.009169 0.277E-04 588.5812 143 -193.525724 0.193E-03 0.345283 0.145E-02 0.009167 0.276E-04 590.3784 144 -193.525734 0.192E-03 0.345356 0.144E-02 0.009168 0.274E-04 591.7442 146 -193.525703 0.192E-03 0.345102 0.143E-02 0.009164 0.273E-04 593.9903 147 -193.525667 0.194E-03 0.344854 0.145E-02 0.009159 0.276E-04 596.4005 148 -193.525669 0.193E-03 0.344861 0.144E-02 0.009159 0.274E-04 598.1722 149 -193.525666 0.191E-03 0.344822 0.143E-02 0.009159 0.272E-04 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-193.525743 0.138E-03 0.345316 0.104E-02 0.009172 0.195E-04 728.6820 267 -193.525734 0.138E-03 0.345243 0.104E-02 0.009172 0.195E-04 730.0599 269 -193.525739 0.137E-03 0.345280 0.104E-02 0.009172 0.194E-04 731.1331 270 -193.525732 0.137E-03 0.345228 0.103E-02 0.009171 0.193E-04 732.4999 271 -193.525725 0.137E-03 0.345179 0.103E-02 0.009170 0.193E-04 733.5082 272 -193.525721 0.136E-03 0.345156 0.103E-02 0.009169 0.193E-04 735.4968 275 -193.525720 0.135E-03 0.345127 0.102E-02 0.009170 0.191E-04 736.8481 277 -193.525708 0.133E-03 0.345048 0.100E-02 0.009168 0.188E-04 739.1306 280 -193.525729 0.133E-03 0.345230 0.100E-02 0.009170 0.188E-04 740.6246 282 -193.525737 0.132E-03 0.345263 0.100E-02 0.009172 0.187E-04 741.7350 284 -193.525736 0.132E-03 0.345247 0.993E-03 0.009172 0.186E-04 743.5928 287 -193.525721 0.131E-03 0.345130 0.987E-03 0.009170 0.185E-04 744.9499 288 -193.525716 0.130E-03 0.345093 0.985E-03 0.009169 0.184E-04 746.2393 290 -193.525704 0.130E-03 0.345009 0.980E-03 0.009168 0.183E-04 747.6135 292 -193.525699 0.128E-03 0.344945 0.971E-03 0.009167 0.181E-04 749.0437 293 -193.525697 0.128E-03 0.344939 0.968E-03 0.009167 0.180E-04 750.5731 294 -193.525693 0.128E-03 0.344912 0.965E-03 0.009166 0.180E-04 752.1224 297 -193.525701 0.127E-03 0.344979 0.961E-03 0.009167 0.179E-04 753.9220 299 -193.525693 0.126E-03 0.344915 0.956E-03 0.009166 0.178E-04 756.5877 302 -193.525696 0.125E-03 0.344948 0.947E-03 0.009167 0.176E-04 758.0100 305 -193.525693 0.124E-03 0.344930 0.945E-03 0.009166 0.175E-04 759.2048 306 -193.525697 0.124E-03 0.344954 0.942E-03 0.009167 0.174E-04 760.3333 307 -193.525691 0.124E-03 0.344911 0.940E-03 0.009166 0.174E-04 762.0037 308 -193.525687 0.123E-03 0.344880 0.938E-03 0.009166 0.174E-04 763.4840 310 -193.525660 0.123E-03 0.344678 0.938E-03 0.009162 0.173E-04 764.5969 311 -193.525671 0.123E-03 0.344766 0.939E-03 0.009163 0.173E-04 766.1329 312 -193.525675 0.123E-03 0.344791 0.936E-03 0.009164 0.172E-04 767.7229 316 -193.525671 0.122E-03 0.344776 0.927E-03 0.009163 0.170E-04 769.6897 317 -193.525674 0.121E-03 0.344799 0.924E-03 0.009163 0.170E-04 771.5273 320 -193.525657 0.121E-03 0.344692 0.921E-03 0.009161 0.170E-04 773.2599 322 -193.525650 0.120E-03 0.344638 0.916E-03 0.009160 0.169E-04 774.9886 325 -193.525651 0.119E-03 0.344637 0.908E-03 0.009160 0.167E-04 777.0223 328 -193.525640 0.118E-03 0.344564 0.901E-03 0.009158 0.166E-04 778.7817 329 -193.525641 0.118E-03 0.344569 0.898E-03 0.009159 0.165E-04 780.0857 331 -193.525638 0.117E-03 0.344534 0.893E-03 0.009158 0.164E-04 782.1715 337 -193.525605 0.117E-03 0.344296 0.888E-03 0.009154 0.164E-04 783.4793 338 -193.525607 0.116E-03 0.344304 0.885E-03 0.009154 0.163E-04 784.6116 342 -193.525598 0.115E-03 0.344246 0.879E-03 0.009152 0.162E-04 787.2167 346 -193.525596 0.115E-03 0.344219 0.872E-03 0.009152 0.161E-04 789.0704 348 -193.525596 0.114E-03 0.344207 0.869E-03 0.009153 0.160E-04 790.4417 350 -193.525622 0.113E-03 0.344349 0.859E-03 0.009158 0.158E-04 793.8115 355 -193.525640 0.112E-03 0.344488 0.853E-03 0.009160 0.157E-04 794.9200 357 -193.525649 0.112E-03 0.344534 0.852E-03 0.009162 0.157E-04 796.6749 359 -193.525646 0.111E-03 0.344511 0.847E-03 0.009161 0.156E-04 798.0211 361 -193.525638 0.111E-03 0.344447 0.844E-03 0.009160 0.156E-04 799.4243 363 -193.525635 0.110E-03 0.344442 0.840E-03 0.009159 0.155E-04 800.4728 365 -193.525640 0.110E-03 0.344491 0.836E-03 0.009160 0.154E-04 801.5424 367 -193.525650 0.110E-03 0.344564 0.837E-03 0.009161 0.155E-04 802.7168 369 -193.525648 0.110E-03 0.344555 0.833E-03 0.009161 0.154E-04 804.2508 370 -193.525650 0.109E-03 0.344552 0.831E-03 0.009161 0.154E-04 806.0236 372 -193.525666 0.110E-03 0.344686 0.832E-03 0.009163 0.154E-04 807.1377 374 -193.525663 0.109E-03 0.344676 0.828E-03 0.009163 0.153E-04 808.3744 375 -193.525663 0.109E-03 0.344683 0.825E-03 0.009163 0.153E-04 809.5606 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 9.161488215892476E-003 ------- .. >>>>> [ RES MEM : 3.730965 GB ] [ VIRT MEM : 13.569817 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3630.238888 s ] [ CPU TIME: 191742.026407 s ] <<<<< .. * Number of generators 655360 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.730965 GB ] [ VIRT MEM : 13.569817 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3630.251114 s ] [ CPU TIME: 191742.038509 s ] <<<<< .. * Number of selectors 655360 * pt2_n_tasks_max 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9244720757534484 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.47102122 # PT2 -0.05463769 0.00010822 # rPT2 -0.05414167 0.00010724 # # E+PT2 -193.52565891 0.00010822 # E+rPT2 -193.52516290 0.00010724 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 3.397410998525572E-003 E = -193.471021224469 Variance = 0.344681042165271 +/- 8.231789384562986E-004 PT norm = 9.571566337800974E-002 +/- 7.918408773021034E-005 PT2 = -5.463769049058289E-002 +/- 1.082209210648144E-004 rPT2 = -5.414167219874536E-002 +/- 1.072384572028599E-004 E+PT2 = -193.525658914959 +/- 1.082209210648144E-004 E+rPT2 = -193.525162896668 +/- 1.072384572028599E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.056172563389 Vee = 219.314771816613 Vecp = 0.000000000000000E+000 T = 193.380363545265 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0621 -193.54712877 -0.0712 -193.54742061 -0.0829 -193.54476969 -0.0963 -193.54449348 -0.1130 -193.54421205 -0.1344 -193.54359612 -0.1611 -193.54280782 =========== =================== * Number of unique alpha determinants 127916 * Number of unique beta determinants 127931 .. >>>>> [ RES MEM : 4.125126 GB ] [ VIRT MEM : 13.986053 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3974.601034 s ] [ CPU TIME: 192456.045680 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1310720 * Number of threads for diagonalization 128 * Memory(Gb) 2.507582440972328 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.4710212245 0.003397 0.185E-02 1 -193.4809247852 0.003124 0.891E-04 2 -193.4810895337 0.003117 0.576E-05 3 -193.4811085125 0.003130 0.101E-05 4 -193.4811116338 0.003128 0.156E-06 5 -193.4811121224 0.003127 0.293E-07 6 -193.4811122107 0.003129 0.516E-08 7 -193.4811122271 0.003130 0.870E-09 8 -193.4811122299 0.003131 0.129E-09 9 -193.4811122303 0.003131 0.181E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.378662 GB ] [ VIRT MEM : 15.520927 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7445.338315 s ] [ CPU TIME: 196960.966259 s ] <<<<< .. .. >>>>> [ RES MEM : 4.109097 GB ] [ VIRT MEM : 13.956951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7445.446985 s ] [ CPU TIME: 196974.876501 s ] <<<<< .. * Energy of state 1 -193.4811122303496 * S^2 of state 1 0.3130714186052500E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.087357 GB ] [ VIRT MEM : 13.951668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7454.948937 s ] [ CPU TIME: 197159.112083 s ] <<<<< .. * Number of generators 1310718 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.026745 GB ] [ VIRT MEM : 13.874020 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7455.700463 s ] [ CPU TIME: 197230.911283 s ] <<<<< .. * Number of selectors 1310718 * pt2_n_tasks_max 132 * PT2 Energy denominator -193.4811122303496 .. >>>>> [ RES MEM : 4.175632 GB ] [ VIRT MEM : 14.023540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7456.177718 s ] [ CPU TIME: 197284.386030 s ] <<<<< .. * Number of generators 1310718 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.175632 GB ] [ VIRT MEM : 14.023540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7456.196143 s ] [ CPU TIME: 197284.404336 s ] <<<<< .. * Number of selectors 1310718 * pt2_n_tasks_max 132 * Number of tasks 1430401 * Number of fragmented tasks 7697 * Number of threads for PT2 128 * Memory (Gb) 25.16121353156865 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.529338 0.349E-03 0.313895 0.409E-03 0.007824 0.118E-03 386.5979 4 -193.529705 0.462E-03 0.317143 0.341E-02 0.007867 0.930E-04 451.1241 5 -193.529137 0.704E-03 0.313549 0.463E-02 0.007778 0.119E-03 499.5127 6 -193.528605 0.797E-03 0.310104 0.521E-02 0.007689 0.134E-03 553.3306 7 -193.528547 0.670E-03 0.309557 0.441E-02 0.007681 0.112E-03 588.5995 8 -193.528255 0.658E-03 0.306919 0.473E-02 0.007647 0.104E-03 646.4575 9 -193.528304 0.583E-03 0.306805 0.425E-02 0.007664 0.894E-04 694.1583 10 -193.528459 0.543E-03 0.307640 0.391E-02 0.007691 0.839E-04 705.5660 11 -193.528076 0.627E-03 0.305339 0.424E-02 0.007629 0.989E-04 714.2409 12 -193.528076 0.577E-03 0.304765 0.397E-02 0.007638 0.916E-04 737.8981 13 -193.527928 0.553E-03 0.303746 0.381E-02 0.007617 0.872E-04 749.0684 14 -193.528163 0.561E-03 0.305578 0.397E-02 0.007646 0.850E-04 778.1572 15 -193.528243 0.517E-03 0.306003 0.368E-02 0.007659 0.778E-04 801.2571 16 -193.528126 0.492E-03 0.305080 0.355E-02 0.007644 0.736E-04 806.1402 17 -193.528307 0.497E-03 0.306314 0.356E-02 0.007671 0.743E-04 816.1799 18 -193.528306 0.468E-03 0.305918 0.337E-02 0.007680 0.705E-04 827.6094 19 -193.528389 0.458E-03 0.306659 0.334E-02 0.007688 0.678E-04 861.0794 20 -193.528385 0.434E-03 0.306731 0.316E-02 0.007685 0.644E-04 895.0315 21 -193.528439 0.419E-03 0.307226 0.301E-02 0.007690 0.633E-04 899.9504 22 -193.528259 0.431E-03 0.305750 0.317E-02 0.007670 0.634E-04 910.6699 23 -193.528412 0.440E-03 0.307364 0.344E-02 0.007682 0.618E-04 918.5524 24 -193.528443 0.422E-03 0.307607 0.330E-02 0.007687 0.593E-04 935.1599 25 -193.528231 0.453E-03 0.306205 0.349E-02 0.007654 0.634E-04 943.5831 26 -193.528198 0.436E-03 0.306030 0.335E-02 0.007648 0.612E-04 949.7301 27 -193.528224 0.420E-03 0.306268 0.323E-02 0.007650 0.589E-04 981.2894 28 -193.528308 0.414E-03 0.306930 0.320E-02 0.007661 0.571E-04 1008.3442 29 -193.528263 0.401E-03 0.306485 0.312E-02 0.007656 0.551E-04 1023.6369 30 -193.528115 0.417E-03 0.305168 0.331E-02 0.007640 0.556E-04 1047.8473 31 -193.527985 0.424E-03 0.304296 0.332E-02 0.007620 0.576E-04 1056.2451 32 -193.528125 0.435E-03 0.305381 0.338E-02 0.007639 0.596E-04 1070.7088 33 -193.528063 0.427E-03 0.304836 0.333E-02 0.007631 0.584E-04 1078.2286 34 -193.528167 0.425E-03 0.305755 0.336E-02 0.007644 0.571E-04 1095.8473 35 -193.528165 0.412E-03 0.305816 0.326E-02 0.007641 0.555E-04 1105.0623 36 -193.528133 0.402E-03 0.305561 0.318E-02 0.007637 0.541E-04 1114.5547 37 -193.528308 0.432E-03 0.307083 0.345E-02 0.007658 0.574E-04 1120.3438 38 -193.528414 0.434E-03 0.307839 0.346E-02 0.007673 0.577E-04 1126.7697 39 -193.528440 0.424E-03 0.307958 0.337E-02 0.007677 0.564E-04 1134.8005 40 -193.528371 0.419E-03 0.307398 0.333E-02 0.007667 0.557E-04 1143.6977 41 -193.528391 0.410E-03 0.307289 0.325E-02 0.007676 0.553E-04 1158.0378 42 -193.528294 0.412E-03 0.306524 0.326E-02 0.007663 0.555E-04 1167.8776 43 -193.528399 0.416E-03 0.307138 0.325E-02 0.007681 0.572E-04 1178.8347 44 -193.528331 0.412E-03 0.306552 0.323E-02 0.007673 0.565E-04 1183.1645 45 -193.528326 0.405E-03 0.306368 0.318E-02 0.007677 0.552E-04 1189.1436 46 -193.528244 0.404E-03 0.305786 0.317E-02 0.007665 0.554E-04 1190.6453 47 -193.528252 0.396E-03 0.305883 0.310E-02 0.007666 0.542E-04 1199.7349 48 -193.528214 0.387E-03 0.305388 0.304E-02 0.007665 0.529E-04 1205.5973 49 -193.528287 0.386E-03 0.305745 0.300E-02 0.007679 0.537E-04 1213.8541 50 -193.528252 0.382E-03 0.305410 0.298E-02 0.007675 0.527E-04 1220.3549 51 -193.528248 0.374E-03 0.305304 0.292E-02 0.007676 0.517E-04 1227.8969 52 -193.528235 0.368E-03 0.305256 0.288E-02 0.007672 0.508E-04 1234.1635 53 -193.528260 0.362E-03 0.305410 0.282E-02 0.007677 0.500E-04 1235.6546 54 -193.528414 0.388E-03 0.306720 0.307E-02 0.007696 0.524E-04 1243.7770 55 -193.528343 0.389E-03 0.306278 0.306E-02 0.007684 0.528E-04 1249.2246 56 -193.528389 0.385E-03 0.306660 0.303E-02 0.007690 0.522E-04 1250.9965 58 -193.528405 0.372E-03 0.306807 0.294E-02 0.007692 0.504E-04 1259.1268 59 -193.528424 0.366E-03 0.306919 0.289E-02 0.007695 0.497E-04 1260.3164 60 -193.528422 0.360E-03 0.306769 0.285E-02 0.007698 0.489E-04 1264.0849 61 -193.528452 0.354E-03 0.306990 0.278E-02 0.007702 0.483E-04 1269.4391 62 -193.528552 0.362E-03 0.307650 0.281E-02 0.007717 0.500E-04 1274.2977 63 -193.528564 0.357E-03 0.307830 0.277E-02 0.007717 0.492E-04 1283.5114 65 -193.528623 0.353E-03 0.308180 0.271E-02 0.007727 0.495E-04 1285.4637 67 -193.528599 0.345E-03 0.307975 0.266E-02 0.007724 0.483E-04 1291.2871 68 -193.528570 0.341E-03 0.307703 0.263E-02 0.007721 0.477E-04 1295.5374 69 -193.528625 0.341E-03 0.308091 0.262E-02 0.007729 0.478E-04 1302.8177 70 -193.528659 0.338E-03 0.308354 0.260E-02 0.007734 0.473E-04 1304.8371 71 -193.528699 0.333E-03 0.308679 0.256E-02 0.007739 0.467E-04 1311.2548 72 -193.528710 0.328E-03 0.308794 0.252E-02 0.007740 0.461E-04 1312.3439 73 -193.528656 0.328E-03 0.308354 0.253E-02 0.007733 0.460E-04 1316.8548 74 -193.528618 0.326E-03 0.308074 0.251E-02 0.007728 0.456E-04 1325.6330 75 -193.528615 0.322E-03 0.307987 0.248E-02 0.007729 0.450E-04 1329.1179 76 -193.528564 0.321E-03 0.307587 0.248E-02 0.007722 0.449E-04 1331.7780 77 -193.528508 0.318E-03 0.307256 0.245E-02 0.007712 0.443E-04 1342.2777 78 -193.528533 0.315E-03 0.307493 0.243E-02 0.007715 0.438E-04 1347.1358 80 -193.528450 0.312E-03 0.306777 0.242E-02 0.007705 0.433E-04 1355.5357 81 -193.528440 0.309E-03 0.306650 0.239E-02 0.007704 0.428E-04 1357.0401 82 -193.528439 0.305E-03 0.306680 0.236E-02 0.007704 0.423E-04 1363.0486 84 -193.528518 0.304E-03 0.307183 0.235E-02 0.007716 0.424E-04 1369.2196 85 -193.528538 0.301E-03 0.307332 0.232E-02 0.007719 0.420E-04 1374.1883 86 -193.528539 0.298E-03 0.307361 0.230E-02 0.007719 0.415E-04 1380.0611 87 -193.528480 0.300E-03 0.306929 0.231E-02 0.007710 0.419E-04 1387.0633 89 -193.528465 0.293E-03 0.306888 0.225E-02 0.007706 0.408E-04 1391.5449 90 -193.528495 0.291E-03 0.307035 0.223E-02 0.007712 0.407E-04 1393.5843 91 -193.528508 0.288E-03 0.307048 0.221E-02 0.007715 0.404E-04 1401.8353 92 -193.528508 0.286E-03 0.307014 0.220E-02 0.007715 0.401E-04 1405.6361 93 -193.528546 0.286E-03 0.307251 0.219E-02 0.007721 0.401E-04 1411.0677 95 -193.528553 0.280E-03 0.307304 0.215E-02 0.007722 0.393E-04 1413.6391 96 -193.528558 0.277E-03 0.307260 0.212E-02 0.007724 0.389E-04 1419.4507 97 -193.528587 0.275E-03 0.307508 0.210E-02 0.007728 0.388E-04 1425.5266 98 -193.528622 0.275E-03 0.307742 0.209E-02 0.007733 0.388E-04 1428.2395 100 -193.528591 0.270E-03 0.307526 0.206E-02 0.007729 0.382E-04 1430.9482 101 -193.528552 0.270E-03 0.307218 0.206E-02 0.007724 0.381E-04 1432.9986 103 -193.528591 0.266E-03 0.307593 0.204E-02 0.007728 0.375E-04 1440.9490 104 -193.528569 0.265E-03 0.307382 0.203E-02 0.007725 0.372E-04 1447.9658 105 -193.528557 0.263E-03 0.307274 0.201E-02 0.007724 0.369E-04 1458.4617 109 -193.528506 0.258E-03 0.306907 0.197E-02 0.007717 0.361E-04 1462.2081 110 -193.528485 0.256E-03 0.306724 0.196E-02 0.007715 0.359E-04 1464.1706 111 -193.528462 0.255E-03 0.306618 0.195E-02 0.007710 0.358E-04 1469.8868 112 -193.528425 0.255E-03 0.306336 0.195E-02 0.007705 0.359E-04 1471.4216 113 -193.528395 0.255E-03 0.306124 0.194E-02 0.007701 0.358E-04 1476.3542 114 -193.528391 0.252E-03 0.306078 0.191E-02 0.007700 0.354E-04 1481.0493 115 -193.528422 0.251E-03 0.306391 0.192E-02 0.007704 0.353E-04 1484.8031 118 -193.528343 0.250E-03 0.305842 0.191E-02 0.007692 0.352E-04 1488.4220 119 -193.528336 0.248E-03 0.305782 0.189E-02 0.007691 0.349E-04 1491.1370 120 -193.528315 0.247E-03 0.305630 0.188E-02 0.007688 0.347E-04 1498.9189 122 -193.528327 0.245E-03 0.305734 0.187E-02 0.007690 0.344E-04 1502.5828 123 -193.528345 0.244E-03 0.305804 0.186E-02 0.007693 0.343E-04 1510.0389 124 -193.528366 0.242E-03 0.305941 0.185E-02 0.007697 0.341E-04 1516.9941 125 -193.528358 0.241E-03 0.305872 0.183E-02 0.007696 0.339E-04 1523.4313 126 -193.528340 0.239E-03 0.305699 0.183E-02 0.007694 0.337E-04 1529.1278 127 -193.528346 0.238E-03 0.305755 0.181E-02 0.007694 0.334E-04 1530.6928 128 -193.528353 0.236E-03 0.305884 0.180E-02 0.007694 0.331E-04 1536.6719 129 -193.528373 0.235E-03 0.306078 0.180E-02 0.007696 0.329E-04 1539.3979 131 -193.528366 0.232E-03 0.306005 0.178E-02 0.007696 0.324E-04 1543.5473 132 -193.528376 0.230E-03 0.306037 0.176E-02 0.007698 0.322E-04 1545.1963 134 -193.528335 0.228E-03 0.305749 0.175E-02 0.007692 0.321E-04 1550.8932 135 -193.528331 0.227E-03 0.305707 0.174E-02 0.007691 0.318E-04 1553.0945 136 -193.528336 0.225E-03 0.305714 0.172E-02 0.007693 0.316E-04 1557.8226 137 -193.528325 0.224E-03 0.305659 0.171E-02 0.007691 0.315E-04 1564.4503 138 -193.528314 0.222E-03 0.305579 0.170E-02 0.007689 0.313E-04 1569.4838 139 -193.528335 0.222E-03 0.305715 0.170E-02 0.007693 0.312E-04 1572.4897 141 -193.528339 0.223E-03 0.305676 0.170E-02 0.007694 0.315E-04 1575.1673 142 -193.528314 0.223E-03 0.305485 0.170E-02 0.007691 0.314E-04 1580.3275 143 -193.528295 0.222E-03 0.305360 0.170E-02 0.007688 0.313E-04 1586.0660 144 -193.528301 0.221E-03 0.305370 0.168E-02 0.007690 0.312E-04 1589.1341 145 -193.528281 0.220E-03 0.305209 0.168E-02 0.007687 0.311E-04 1590.1424 146 -193.528260 0.219E-03 0.305043 0.167E-02 0.007684 0.308E-04 1593.0992 147 -193.528254 0.217E-03 0.305006 0.166E-02 0.007683 0.306E-04 1598.9541 148 -193.528227 0.218E-03 0.304823 0.166E-02 0.007679 0.307E-04 1601.8605 149 -193.528197 0.218E-03 0.304625 0.166E-02 0.007674 0.309E-04 1608.1736 151 -193.528191 0.217E-03 0.304594 0.165E-02 0.007673 0.306E-04 1610.8556 152 -193.528226 0.218E-03 0.304870 0.166E-02 0.007678 0.307E-04 1617.3846 153 -193.528217 0.218E-03 0.304764 0.167E-02 0.007678 0.306E-04 1623.0330 154 -193.528220 0.217E-03 0.304810 0.166E-02 0.007678 0.304E-04 1629.4025 155 -193.528217 0.216E-03 0.304763 0.165E-02 0.007678 0.302E-04 1633.7416 156 -193.528229 0.214E-03 0.304848 0.164E-02 0.007679 0.301E-04 1637.6091 157 -193.528244 0.214E-03 0.305000 0.163E-02 0.007681 0.299E-04 1639.9253 158 -193.528264 0.213E-03 0.305107 0.163E-02 0.007684 0.299E-04 1642.8629 159 -193.528284 0.213E-03 0.305278 0.163E-02 0.007686 0.298E-04 1645.8144 160 -193.528299 0.210E-03 0.305441 0.160E-02 0.007687 0.296E-04 1650.8932 162 -193.528322 0.208E-03 0.305664 0.159E-02 0.007690 0.293E-04 1654.1739 163 -193.528317 0.207E-03 0.305613 0.158E-02 0.007689 0.291E-04 1660.0803 165 -193.528274 0.207E-03 0.305254 0.159E-02 0.007684 0.291E-04 1665.9708 167 -193.528261 0.206E-03 0.305137 0.158E-02 0.007683 0.289E-04 1669.2101 168 -193.528274 0.203E-03 0.305210 0.156E-02 0.007685 0.284E-04 1671.7956 169 -193.528272 0.202E-03 0.305190 0.155E-02 0.007685 0.282E-04 1677.1964 170 -193.528284 0.201E-03 0.305272 0.154E-02 0.007686 0.281E-04 1682.6119 171 -193.528283 0.200E-03 0.305287 0.153E-02 0.007686 0.280E-04 1685.8843 172 -193.528291 0.199E-03 0.305364 0.153E-02 0.007686 0.278E-04 1691.5259 174 -193.528280 0.197E-03 0.305267 0.151E-02 0.007685 0.277E-04 1696.9562 175 -193.528261 0.197E-03 0.305128 0.151E-02 0.007683 0.276E-04 1703.5107 176 -193.528238 0.197E-03 0.304982 0.151E-02 0.007679 0.277E-04 1705.8590 177 -193.528249 0.195E-03 0.305068 0.149E-02 0.007681 0.274E-04 1708.6850 179 -193.528241 0.193E-03 0.304986 0.148E-02 0.007680 0.271E-04 1710.9353 181 -193.528238 0.191E-03 0.305000 0.146E-02 0.007679 0.268E-04 1715.8488 182 -193.528220 0.191E-03 0.304863 0.146E-02 0.007676 0.268E-04 1720.9459 184 -193.528218 0.189E-03 0.304848 0.145E-02 0.007676 0.265E-04 1722.7686 186 -193.528193 0.187E-03 0.304692 0.143E-02 0.007671 0.263E-04 1726.9940 187 -193.528184 0.186E-03 0.304625 0.142E-02 0.007670 0.262E-04 1728.0899 188 -193.528176 0.185E-03 0.304566 0.142E-02 0.007669 0.261E-04 1731.2047 189 -193.528181 0.184E-03 0.304621 0.141E-02 0.007670 0.259E-04 1734.6465 190 -193.528176 0.184E-03 0.304596 0.140E-02 0.007669 0.258E-04 1739.1931 191 -193.528189 0.183E-03 0.304693 0.140E-02 0.007670 0.257E-04 1742.9190 192 -193.528197 0.182E-03 0.304738 0.139E-02 0.007672 0.257E-04 1745.9018 193 -193.528207 0.182E-03 0.304774 0.139E-02 0.007674 0.256E-04 1749.4989 194 -193.528205 0.181E-03 0.304757 0.139E-02 0.007674 0.255E-04 1754.3399 195 -193.528195 0.181E-03 0.304680 0.138E-02 0.007672 0.254E-04 1756.1553 196 -193.528184 0.180E-03 0.304625 0.137E-02 0.007670 0.253E-04 1757.5710 197 -193.528186 0.179E-03 0.304648 0.137E-02 0.007671 0.252E-04 1760.3552 198 -193.528185 0.178E-03 0.304634 0.136E-02 0.007671 0.251E-04 1764.5827 199 -193.528197 0.178E-03 0.304713 0.136E-02 0.007672 0.250E-04 1766.4361 201 -193.528193 0.177E-03 0.304657 0.135E-02 0.007672 0.249E-04 1769.3165 202 -193.528180 0.176E-03 0.304557 0.134E-02 0.007671 0.248E-04 1771.4849 203 -193.528184 0.175E-03 0.304593 0.134E-02 0.007671 0.247E-04 1774.9636 205 -193.528201 0.174E-03 0.304729 0.133E-02 0.007673 0.246E-04 1777.0227 206 -193.528193 0.174E-03 0.304664 0.132E-02 0.007672 0.245E-04 1778.6685 207 -193.528197 0.173E-03 0.304692 0.132E-02 0.007672 0.244E-04 1783.7519 209 -193.528170 0.172E-03 0.304487 0.131E-02 0.007669 0.243E-04 1785.0396 210 -193.528167 0.172E-03 0.304459 0.131E-02 0.007669 0.242E-04 1787.3145 212 -193.528189 0.172E-03 0.304607 0.131E-02 0.007672 0.243E-04 1789.0547 213 -193.528179 0.172E-03 0.304524 0.131E-02 0.007670 0.242E-04 1794.5168 215 -193.528185 0.170E-03 0.304591 0.130E-02 0.007671 0.240E-04 1798.7336 216 -193.528186 0.170E-03 0.304591 0.129E-02 0.007671 0.239E-04 1802.4584 217 -193.528182 0.169E-03 0.304572 0.128E-02 0.007670 0.238E-04 1806.1093 218 -193.528175 0.168E-03 0.304519 0.128E-02 0.007669 0.237E-04 1809.1660 220 -193.528159 0.166E-03 0.304402 0.126E-02 0.007667 0.234E-04 1811.5334 221 -193.528150 0.165E-03 0.304332 0.126E-02 0.007666 0.234E-04 1815.8044 223 -193.528131 0.165E-03 0.304214 0.125E-02 0.007663 0.232E-04 1816.8647 224 -193.528129 0.164E-03 0.304178 0.125E-02 0.007663 0.231E-04 1821.8321 226 -193.528159 0.165E-03 0.304385 0.125E-02 0.007667 0.233E-04 1824.3024 227 -193.528159 0.164E-03 0.304406 0.124E-02 0.007667 0.232E-04 1828.3313 228 -193.528150 0.163E-03 0.304326 0.124E-02 0.007666 0.231E-04 1832.7118 229 -193.528161 0.163E-03 0.304416 0.124E-02 0.007667 0.230E-04 1837.1476 231 -193.528172 0.163E-03 0.304468 0.124E-02 0.007669 0.231E-04 1841.5757 232 -193.528180 0.163E-03 0.304542 0.123E-02 0.007670 0.230E-04 1844.7768 234 -193.528146 0.164E-03 0.304297 0.124E-02 0.007666 0.231E-04 1849.6544 235 -193.528149 0.163E-03 0.304317 0.123E-02 0.007666 0.230E-04 1851.8059 237 -193.528140 0.162E-03 0.304255 0.122E-02 0.007664 0.229E-04 1853.3782 239 -193.528145 0.160E-03 0.304321 0.122E-02 0.007665 0.227E-04 1855.5067 240 -193.528153 0.160E-03 0.304366 0.121E-02 0.007666 0.226E-04 1856.8531 241 -193.528149 0.159E-03 0.304346 0.121E-02 0.007665 0.225E-04 1858.5575 242 -193.528157 0.159E-03 0.304446 0.120E-02 0.007666 0.225E-04 1860.5847 244 -193.528170 0.158E-03 0.304537 0.120E-02 0.007667 0.224E-04 1865.8484 247 -193.528176 0.156E-03 0.304588 0.119E-02 0.007668 0.221E-04 1869.2107 248 -193.528171 0.156E-03 0.304551 0.118E-02 0.007668 0.221E-04 1872.6499 250 -193.528173 0.155E-03 0.304614 0.117E-02 0.007667 0.219E-04 1875.6301 251 -193.528172 0.154E-03 0.304607 0.117E-02 0.007667 0.218E-04 1879.5989 253 -193.528175 0.153E-03 0.304639 0.116E-02 0.007667 0.217E-04 1882.1026 254 -193.528167 0.153E-03 0.304574 0.116E-02 0.007666 0.217E-04 1883.7517 255 -193.528184 0.153E-03 0.304714 0.116E-02 0.007668 0.217E-04 1887.7494 257 -193.528170 0.153E-03 0.304585 0.116E-02 0.007667 0.216E-04 1892.5178 258 -193.528171 0.152E-03 0.304599 0.116E-02 0.007667 0.215E-04 1895.2419 259 -193.528167 0.152E-03 0.304569 0.115E-02 0.007666 0.214E-04 1897.6710 260 -193.528174 0.151E-03 0.304654 0.115E-02 0.007667 0.214E-04 1901.8817 263 -193.528188 0.150E-03 0.304742 0.114E-02 0.007669 0.212E-04 1906.8049 264 -193.528179 0.150E-03 0.304663 0.114E-02 0.007668 0.212E-04 1910.2025 265 -193.528192 0.150E-03 0.304770 0.114E-02 0.007669 0.212E-04 1912.0450 266 -193.528190 0.150E-03 0.304761 0.114E-02 0.007669 0.211E-04 1915.0346 267 -193.528187 0.149E-03 0.304737 0.113E-02 0.007669 0.210E-04 1917.1993 269 -193.528189 0.148E-03 0.304747 0.113E-02 0.007669 0.209E-04 1919.8837 270 -193.528185 0.144E-03 0.304726 0.110E-02 0.007668 0.204E-04 1925.2077 272 -193.528176 0.143E-03 0.304655 0.109E-02 0.007667 0.203E-04 1928.6801 275 -193.528168 0.143E-03 0.304586 0.108E-02 0.007666 0.201E-04 1931.8599 276 -193.528163 0.142E-03 0.304557 0.108E-02 0.007665 0.201E-04 1934.4471 277 -193.528158 0.142E-03 0.304527 0.108E-02 0.007664 0.200E-04 1936.7683 278 -193.528158 0.141E-03 0.304528 0.107E-02 0.007664 0.200E-04 1937.9526 279 -193.528163 0.141E-03 0.304568 0.107E-02 0.007665 0.199E-04 1939.3728 280 -193.528166 0.140E-03 0.304583 0.107E-02 0.007665 0.198E-04 1940.3920 281 -193.528170 0.140E-03 0.304598 0.106E-02 0.007666 0.198E-04 1943.4503 283 -193.528168 0.139E-03 0.304590 0.106E-02 0.007666 0.197E-04 1944.4955 284 -193.528165 0.139E-03 0.304574 0.105E-02 0.007666 0.196E-04 1947.9799 286 -193.528166 0.138E-03 0.304566 0.104E-02 0.007666 0.195E-04 1949.8340 287 -193.528167 0.137E-03 0.304587 0.104E-02 0.007666 0.194E-04 1955.1803 290 -193.528147 0.138E-03 0.304407 0.105E-02 0.007664 0.194E-04 1959.7929 292 -193.528154 0.137E-03 0.304469 0.104E-02 0.007664 0.193E-04 1962.8908 293 -193.528153 0.136E-03 0.304446 0.104E-02 0.007665 0.192E-04 1966.0082 294 -193.528171 0.137E-03 0.304621 0.105E-02 0.007667 0.192E-04 1969.2273 296 -193.528178 0.136E-03 0.304660 0.104E-02 0.007668 0.191E-04 1971.1960 297 -193.528188 0.136E-03 0.304772 0.105E-02 0.007668 0.191E-04 1974.1657 298 -193.528187 0.136E-03 0.304744 0.104E-02 0.007668 0.190E-04 1976.2482 299 -193.528185 0.135E-03 0.304718 0.104E-02 0.007668 0.190E-04 1979.3691 300 -193.528178 0.135E-03 0.304669 0.104E-02 0.007667 0.189E-04 1980.5526 302 -193.528161 0.135E-03 0.304519 0.104E-02 0.007666 0.189E-04 1983.4511 304 -193.528155 0.134E-03 0.304501 0.103E-02 0.007664 0.188E-04 1984.7699 305 -193.528157 0.134E-03 0.304509 0.103E-02 0.007665 0.187E-04 1985.9480 306 -193.528151 0.133E-03 0.304453 0.103E-02 0.007664 0.187E-04 1990.5422 307 -193.528151 0.133E-03 0.304454 0.102E-02 0.007664 0.186E-04 1992.4757 308 -193.528142 0.133E-03 0.304380 0.102E-02 0.007663 0.186E-04 1994.4749 310 -193.528140 0.132E-03 0.304341 0.102E-02 0.007663 0.185E-04 1998.6293 311 -193.528127 0.129E-03 0.304298 0.100E-02 0.007660 0.180E-04 2001.2137 312 -193.528122 0.129E-03 0.304256 0.998E-03 0.007660 0.180E-04 2003.8553 313 -193.528128 0.129E-03 0.304311 0.996E-03 0.007660 0.179E-04 2005.8698 314 -193.528135 0.128E-03 0.304359 0.994E-03 0.007661 0.179E-04 2009.9277 316 -193.528122 0.128E-03 0.304276 0.992E-03 0.007659 0.179E-04 2011.2654 317 -193.528125 0.128E-03 0.304307 0.989E-03 0.007659 0.178E-04 2014.0575 319 -193.528116 0.127E-03 0.304236 0.984E-03 0.007658 0.177E-04 2016.5817 320 -193.528117 0.127E-03 0.304267 0.982E-03 0.007658 0.177E-04 2018.6479 322 -193.528119 0.126E-03 0.304244 0.977E-03 0.007659 0.176E-04 2022.7273 324 -193.528120 0.125E-03 0.304230 0.971E-03 0.007659 0.175E-04 2023.8481 325 -193.528113 0.125E-03 0.304174 0.970E-03 0.007658 0.175E-04 2026.9825 328 -193.528100 0.124E-03 0.304077 0.963E-03 0.007657 0.174E-04 2030.8084 329 -193.528105 0.123E-03 0.304094 0.957E-03 0.007658 0.172E-04 2033.7838 330 -193.528096 0.123E-03 0.304027 0.957E-03 0.007656 0.172E-04 2035.5847 331 -193.528086 0.123E-03 0.303958 0.956E-03 0.007655 0.172E-04 2037.6758 332 -193.528095 0.123E-03 0.304016 0.955E-03 0.007656 0.172E-04 2039.2964 335 -193.528118 0.123E-03 0.304218 0.957E-03 0.007659 0.172E-04 2041.2718 337 -193.528124 0.123E-03 0.304264 0.952E-03 0.007660 0.171E-04 2043.1197 340 -193.528136 0.122E-03 0.304339 0.946E-03 0.007662 0.170E-04 2047.0164 342 -193.528131 0.122E-03 0.304295 0.943E-03 0.007661 0.169E-04 2049.2410 343 -193.528131 0.121E-03 0.304295 0.940E-03 0.007661 0.169E-04 2052.0972 346 -193.528123 0.121E-03 0.304263 0.936E-03 0.007659 0.169E-04 2056.2929 348 -193.528098 0.120E-03 0.304097 0.930E-03 0.007656 0.166E-04 2058.0178 349 -193.528095 0.119E-03 0.304071 0.928E-03 0.007655 0.165E-04 2059.4441 350 -193.528099 0.119E-03 0.304097 0.925E-03 0.007656 0.165E-04 2063.2066 352 -193.528102 0.118E-03 0.304096 0.920E-03 0.007657 0.164E-04 2066.4562 356 -193.528115 0.118E-03 0.304192 0.914E-03 0.007659 0.163E-04 2069.1192 357 -193.528110 0.117E-03 0.304157 0.912E-03 0.007658 0.163E-04 2071.0528 358 -193.528113 0.117E-03 0.304189 0.910E-03 0.007658 0.163E-04 2072.8350 359 -193.528110 0.117E-03 0.304170 0.908E-03 0.007658 0.162E-04 2074.7110 360 -193.528115 0.117E-03 0.304221 0.907E-03 0.007658 0.162E-04 2076.0979 361 -193.528128 0.117E-03 0.304334 0.911E-03 0.007660 0.162E-04 2078.9653 363 -193.528132 0.117E-03 0.304375 0.907E-03 0.007660 0.161E-04 2081.8801 364 -193.528135 0.116E-03 0.304417 0.905E-03 0.007660 0.161E-04 2083.8271 367 -193.528130 0.116E-03 0.304374 0.904E-03 0.007660 0.161E-04 2085.6779 369 -193.528121 0.116E-03 0.304303 0.901E-03 0.007658 0.161E-04 2087.8091 370 -193.528114 0.116E-03 0.304247 0.900E-03 0.007657 0.161E-04 2089.6259 371 -193.528123 0.116E-03 0.304292 0.899E-03 0.007659 0.161E-04 2092.1782 372 -193.528121 0.115E-03 0.304280 0.896E-03 0.007659 0.160E-04 2095.1249 374 -193.528121 0.115E-03 0.304280 0.892E-03 0.007659 0.160E-04 2098.0972 377 -193.528119 0.114E-03 0.304259 0.886E-03 0.007659 0.158E-04 2099.8993 378 -193.528126 0.114E-03 0.304337 0.886E-03 0.007659 0.158E-04 2102.5177 379 -193.528138 0.114E-03 0.304410 0.887E-03 0.007661 0.158E-04 2105.6004 380 -193.528132 0.114E-03 0.304354 0.886E-03 0.007660 0.158E-04 2107.3264 381 -193.528137 0.114E-03 0.304395 0.885E-03 0.007661 0.158E-04 2109.6103 384 -193.528133 0.113E-03 0.304376 0.880E-03 0.007660 0.157E-04 2113.0081 386 -193.528134 0.113E-03 0.304400 0.876E-03 0.007660 0.156E-04 2115.9445 387 -193.528131 0.112E-03 0.304390 0.874E-03 0.007660 0.156E-04 2118.3521 388 -193.528129 0.112E-03 0.304364 0.872E-03 0.007660 0.156E-04 2120.8148 390 -193.528126 0.112E-03 0.304337 0.869E-03 0.007659 0.155E-04 2123.1500 392 -193.528130 0.111E-03 0.304367 0.865E-03 0.007660 0.154E-04 2124.6776 393 -193.528135 0.111E-03 0.304407 0.864E-03 0.007660 0.154E-04 2125.7729 394 -193.528140 0.111E-03 0.304455 0.863E-03 0.007661 0.154E-04 2128.5211 395 -193.528138 0.111E-03 0.304450 0.861E-03 0.007660 0.154E-04 2131.1083 397 -193.528135 0.110E-03 0.304425 0.857E-03 0.007660 0.153E-04 2132.7597 398 -193.528125 0.110E-03 0.304354 0.858E-03 0.007658 0.153E-04 2134.0592 401 -193.528118 0.110E-03 0.304307 0.852E-03 0.007657 0.152E-04 2136.7767 402 -193.528129 0.110E-03 0.304370 0.852E-03 0.007659 0.153E-04 2138.6358 403 -193.528135 0.110E-03 0.304416 0.851E-03 0.007660 0.153E-04 2141.1846 405 -193.528120 0.109E-03 0.304336 0.850E-03 0.007657 0.152E-04 2143.7357 406 -193.528114 0.109E-03 0.304291 0.849E-03 0.007657 0.152E-04 2145.6985 407 -193.528114 0.109E-03 0.304295 0.847E-03 0.007656 0.151E-04 2149.7524 411 -193.528097 0.109E-03 0.304178 0.843E-03 0.007654 0.151E-04 2152.5670 414 -193.528099 0.108E-03 0.304196 0.842E-03 0.007654 0.150E-04 2153.6092 415 -193.528099 0.108E-03 0.304200 0.839E-03 0.007654 0.150E-04 2155.8201 418 -193.528099 0.107E-03 0.304208 0.834E-03 0.007654 0.149E-04 2159.6571 421 -193.528105 0.108E-03 0.304261 0.833E-03 0.007655 0.149E-04 2163.4897 422 -193.528100 0.107E-03 0.304215 0.833E-03 0.007654 0.149E-04 2166.0132 423 -193.528099 0.107E-03 0.304209 0.831E-03 0.007654 0.149E-04 2167.9232 425 -193.528111 0.107E-03 0.304293 0.829E-03 0.007655 0.149E-04 2169.3168 427 -193.528118 0.107E-03 0.304340 0.826E-03 0.007657 0.148E-04 2171.9929 428 -193.528111 0.107E-03 0.304285 0.826E-03 0.007656 0.148E-04 2173.6850 430 -193.528114 0.106E-03 0.304315 0.824E-03 0.007656 0.148E-04 2176.1938 432 -193.528108 0.106E-03 0.304268 0.821E-03 0.007655 0.147E-04 2178.3346 433 -193.528114 0.106E-03 0.304309 0.820E-03 0.007656 0.147E-04 2180.1866 436 -193.528108 0.105E-03 0.304250 0.816E-03 0.007656 0.146E-04 2181.4852 437 -193.528106 0.105E-03 0.304230 0.814E-03 0.007655 0.146E-04 2182.8799 439 -193.528089 0.103E-03 0.304124 0.798E-03 0.007652 0.142E-04 2186.4073 441 -193.528082 0.102E-03 0.304081 0.796E-03 0.007651 0.142E-04 2188.7981 442 -193.528082 0.102E-03 0.304081 0.795E-03 0.007651 0.141E-04 2191.3561 445 -193.528089 0.102E-03 0.304130 0.791E-03 0.007652 0.141E-04 2193.1121 446 -193.528097 0.102E-03 0.304195 0.792E-03 0.007653 0.141E-04 2194.2095 448 -193.528099 0.102E-03 0.304223 0.789E-03 0.007654 0.140E-04 2195.4167 450 -193.528106 0.102E-03 0.304266 0.789E-03 0.007655 0.141E-04 2199.3654 454 -193.528098 0.101E-03 0.304229 0.785E-03 0.007653 0.140E-04 2204.6985 457 -193.528093 0.101E-03 0.304190 0.782E-03 0.007652 0.139E-04 2207.1564 459 -193.528097 0.101E-03 0.304238 0.783E-03 0.007653 0.139E-04 2208.7159 462 -193.528103 0.100E-03 0.304296 0.780E-03 0.007653 0.139E-04 2211.2343 463 -193.528107 0.100E-03 0.304334 0.779E-03 0.007654 0.139E-04 2213.1712 467 -193.528100 0.100E-03 0.304268 0.778E-03 0.007653 0.138E-04 2214.7033 469 -193.528087 0.995E-04 0.304214 0.774E-03 0.007650 0.137E-04 2216.1390 472 -193.528077 0.991E-04 0.304131 0.772E-03 0.007649 0.137E-04 2217.3759 473 -193.528089 0.997E-04 0.304236 0.778E-03 0.007651 0.137E-04 2219.4582 474 -193.528094 0.996E-04 0.304272 0.777E-03 0.007651 0.137E-04 2221.0934 475 -193.528093 0.994E-04 0.304271 0.775E-03 0.007651 0.137E-04 2222.5358 477 -193.528099 0.991E-04 0.304310 0.773E-03 0.007652 0.136E-04 2224.3449 480 -193.528095 0.985E-04 0.304281 0.768E-03 0.007651 0.136E-04 2226.3926 481 -193.528096 0.983E-04 0.304296 0.767E-03 0.007652 0.135E-04 2228.9604 482 -193.528097 0.981E-04 0.304298 0.765E-03 0.007652 0.135E-04 2232.0307 485 -193.528106 0.979E-04 0.304362 0.763E-03 0.007653 0.135E-04 2233.3205 487 -193.528117 0.979E-04 0.304446 0.763E-03 0.007654 0.135E-04 2236.0429 489 -193.528119 0.977E-04 0.304455 0.761E-03 0.007655 0.134E-04 2238.6725 490 -193.528116 0.975E-04 0.304427 0.760E-03 0.007654 0.134E-04 2239.9960 492 -193.528105 0.974E-04 0.304342 0.759E-03 0.007653 0.134E-04 2241.8529 493 -193.528107 0.973E-04 0.304361 0.758E-03 0.007653 0.134E-04 2243.6821 495 -193.528106 0.970E-04 0.304348 0.756E-03 0.007653 0.133E-04 2245.4349 496 -193.528108 0.968E-04 0.304376 0.755E-03 0.007653 0.133E-04 2246.5592 497 -193.528111 0.967E-04 0.304401 0.754E-03 0.007654 0.133E-04 2248.9119 502 -193.528133 0.947E-04 0.304563 0.737E-03 0.007657 0.131E-04 2250.8212 504 -193.528133 0.943E-04 0.304575 0.734E-03 0.007657 0.130E-04 2251.9917 507 -193.528123 0.942E-04 0.304503 0.733E-03 0.007655 0.130E-04 2254.6666 511 -193.528140 0.941E-04 0.304617 0.731E-03 0.007658 0.130E-04 2257.7037 515 -193.528142 0.937E-04 0.304632 0.728E-03 0.007658 0.129E-04 2259.8214 516 -193.528135 0.938E-04 0.304578 0.729E-03 0.007657 0.130E-04 2262.2466 518 -193.528133 0.934E-04 0.304569 0.726E-03 0.007657 0.129E-04 2263.4075 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 7.656307497154497E-003 ------- .. >>>>> [ RES MEM : 3.741749 GB ] [ VIRT MEM : 13.699593 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9727.331916 s ] [ CPU TIME: 485913.000559 s ] <<<<< .. * Number of generators 1310718 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.741760 GB ] [ VIRT MEM : 13.699593 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9727.355942 s ] [ CPU TIME: 485913.024413 s ] <<<<< .. * Number of selectors 1310718 * pt2_n_tasks_max 132 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9351454122538979 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.48111223 # PT2 -0.04701702 0.00009335 # rPT2 -0.04665978 0.00009265 # # E+PT2 -193.52812925 0.00009335 # E+rPT2 -193.52777201 0.00009265 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 3.130714186052500E-003 E = -193.481112230350 Variance = 0.304533088804947 +/- 7.254702247736871E-004 PT norm = 8.750032855455171E-002 +/- 7.366626084036464E-005 PT2 = -4.701701887268778E-002 +/- 9.335495985035913E-005 rPT2 = -4.665977727015870E-002 +/- 9.264563637004054E-005 E+PT2 = -193.528129249222 +/- 9.335495985035913E-005 E+rPT2 = -193.527772007620 +/- 9.264563637004054E-005 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.055399642688 Vee = 219.289285158799 Vecp = 0.000000000000000E+000 T = 193.394986276496 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0541 -193.54404336 -0.0621 -193.54550654 -0.0712 -193.54630447 -0.0829 -193.54494257 -0.0963 -193.54469312 -0.1130 -193.54442635 -0.1344 -193.54388608 =========== =================== * Number of unique alpha determinants 215461 * Number of unique beta determinants 215461 .. >>>>> [ RES MEM : 4.292835 GB ] [ VIRT MEM : 14.220207 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10704.703411 s ] [ CPU TIME: 487318.761392 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2621440 * Number of threads for diagonalization 128 * Memory(Gb) 4.802959136664867 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.4811122304 0.003131 0.160E-02 1 -193.4900554708 0.002821 0.122E-03 2 -193.4902230608 0.002820 0.665E-05 3 -193.4902443081 0.002838 0.110E-05 4 -193.4902481685 0.002835 0.218E-06 5 -193.4902489106 0.002832 0.449E-07 6 -193.4902490598 0.002832 0.925E-08 7 -193.4902490900 0.002833 0.167E-08 8 -193.4902490956 0.002833 0.278E-09 9 -193.4902490965 0.002833 0.476E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.259930 GB ] [ VIRT MEM : 17.765987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20485.912605 s ] [ CPU TIME: 499151.646536 s ] <<<<< .. .. >>>>> [ RES MEM : 4.720943 GB ] [ VIRT MEM : 14.639511 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20486.121116 s ] [ CPU TIME: 499169.462234 s ] <<<<< .. * Energy of state 1 -193.4902490965143 * S^2 of state 1 0.2833257676706018E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.705696 GB ] [ VIRT MEM : 14.639511 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20505.925691 s ] [ CPU TIME: 499445.257240 s ] <<<<< .. * Number of generators 2621430 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.270622 GB ] [ VIRT MEM : 14.194466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20507.545996 s ] [ CPU TIME: 499537.412988 s ] <<<<< .. * Number of selectors 2621430 * pt2_n_tasks_max 263 * PT2 Energy denominator -193.4902490965143 .. >>>>> [ RES MEM : 4.661812 GB ] [ VIRT MEM : 14.586079 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20508.557845 s ] [ CPU TIME: 499632.130848 s ] <<<<< .. * Number of generators 2621430 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.661812 GB ] [ VIRT MEM : 14.586079 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20508.605366 s ] [ CPU TIME: 499632.178243 s ] <<<<< .. * Number of selectors 2621430 * pt2_n_tasks_max 263 * Number of tasks 2833801 * Number of fragmented tasks 8263 * Number of threads for PT2 128 * Memory (Gb) 41.86586033590138 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.530861 0.193E-02 0.265515 0.177E-01 0.006505 0.199E-03 1926.1020 4 -193.531292 0.140E-02 0.271493 0.138E-01 0.006518 0.135E-03 2270.9243 5 -193.531096 0.108E-02 0.270107 0.105E-01 0.006491 0.106E-03 2570.2628 6 -193.531066 0.867E-03 0.269872 0.848E-02 0.006487 0.856E-04 2856.6105 7 -193.531472 0.845E-03 0.273174 0.792E-02 0.006534 0.880E-04 3051.7567 8 -193.530992 0.881E-03 0.269723 0.777E-02 0.006464 0.103E-03 3345.4217 9 -193.530660 0.847E-03 0.267350 0.725E-02 0.006417 0.103E-03 3597.0526 10 -193.530407 0.798E-03 0.265247 0.678E-02 0.006387 0.976E-04 3639.9068 11 -193.530248 0.734E-03 0.264441 0.617E-02 0.006355 0.929E-04 3687.6547 12 -193.530344 0.670E-03 0.265188 0.563E-02 0.006370 0.853E-04 3828.0221 13 -193.530094 0.661E-03 0.263659 0.539E-02 0.006329 0.874E-04 3879.7499 14 -193.530296 0.645E-03 0.265653 0.536E-02 0.006346 0.834E-04 4008.7702 15 -193.530288 0.601E-03 0.265306 0.503E-02 0.006350 0.773E-04 4143.1739 16 -193.530003 0.629E-03 0.263125 0.516E-02 0.006312 0.816E-04 4157.4937 17 -193.529939 0.594E-03 0.262401 0.490E-02 0.006308 0.767E-04 4195.7640 18 -193.530025 0.568E-03 0.263001 0.465E-02 0.006320 0.745E-04 4261.0453 19 -193.530118 0.545E-03 0.263695 0.445E-02 0.006333 0.716E-04 4442.7958 20 -193.530001 0.530E-03 0.262762 0.433E-02 0.006319 0.694E-04 4588.7065 21 -193.530016 0.503E-03 0.263007 0.414E-02 0.006319 0.652E-04 4613.3504 22 -193.529978 0.481E-03 0.262882 0.395E-02 0.006311 0.626E-04 4664.7765 23 -193.529993 0.460E-03 0.263140 0.378E-02 0.006311 0.598E-04 4703.3774 24 -193.530271 0.526E-03 0.265281 0.421E-02 0.006348 0.701E-04 4762.9270 25 -193.530288 0.505E-03 0.265422 0.404E-02 0.006350 0.672E-04 4811.6862 26 -193.530456 0.514E-03 0.266495 0.403E-02 0.006377 0.699E-04 4839.9539 27 -193.530319 0.513E-03 0.265420 0.403E-02 0.006359 0.695E-04 4998.7778 28 -193.530278 0.496E-03 0.265058 0.390E-02 0.006353 0.671E-04 5101.0338 29 -193.530237 0.483E-03 0.264812 0.378E-02 0.006346 0.656E-04 5175.0972 30 -193.530181 0.467E-03 0.264501 0.366E-02 0.006336 0.635E-04 5291.4878 31 -193.530232 0.454E-03 0.265007 0.358E-02 0.006341 0.611E-04 5328.5442 32 -193.530288 0.443E-03 0.265391 0.348E-02 0.006349 0.601E-04 5406.3558 33 -193.530199 0.437E-03 0.264867 0.341E-02 0.006333 0.600E-04 5447.6738 34 -193.530147 0.427E-03 0.264382 0.334E-02 0.006328 0.585E-04 5529.8569 35 -193.530261 0.430E-03 0.265321 0.338E-02 0.006342 0.583E-04 5571.6769 36 -193.530333 0.424E-03 0.265992 0.335E-02 0.006349 0.571E-04 5620.1458 37 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11645.4192 629 -193.530652 0.920E-04 0.268851 0.730E-03 0.006392 0.124E-04 11647.1856 630 -193.530655 0.919E-04 0.268880 0.730E-03 0.006393 0.124E-04 11653.6300 632 -193.530658 0.919E-04 0.268896 0.730E-03 0.006393 0.124E-04 11656.9184 633 -193.530660 0.918E-04 0.268923 0.730E-03 0.006393 0.123E-04 11661.7007 634 -193.530669 0.921E-04 0.268999 0.732E-03 0.006395 0.124E-04 11667.6312 636 -193.530658 0.922E-04 0.268912 0.733E-03 0.006393 0.124E-04 11669.0143 637 -193.530661 0.921E-04 0.268935 0.732E-03 0.006393 0.124E-04 11674.2218 638 -193.530663 0.920E-04 0.268949 0.731E-03 0.006394 0.124E-04 11683.5377 639 -193.530652 0.916E-04 0.268880 0.728E-03 0.006392 0.123E-04 11690.9017 640 -193.530647 0.916E-04 0.268847 0.728E-03 0.006391 0.123E-04 11696.1182 642 -193.530649 0.913E-04 0.268860 0.726E-03 0.006391 0.123E-04 11700.3661 643 -193.530645 0.913E-04 0.268833 0.725E-03 0.006391 0.123E-04 11704.6128 644 -193.530644 0.911E-04 0.268819 0.724E-03 0.006391 0.123E-04 11711.9111 645 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0.269045 0.711E-03 0.006396 0.121E-04 11787.1139 667 -193.530675 0.895E-04 0.269036 0.710E-03 0.006396 0.121E-04 11788.9685 668 -193.530679 0.894E-04 0.269054 0.709E-03 0.006396 0.121E-04 11791.7494 669 -193.530675 0.894E-04 0.269025 0.709E-03 0.006396 0.121E-04 11799.2028 670 -193.530673 0.893E-04 0.269010 0.708E-03 0.006395 0.120E-04 11802.2635 671 -193.530672 0.891E-04 0.269006 0.707E-03 0.006395 0.120E-04 11803.4810 672 -193.530669 0.891E-04 0.268979 0.706E-03 0.006395 0.120E-04 11813.8141 675 -193.530658 0.890E-04 0.268899 0.705E-03 0.006393 0.120E-04 11816.7349 676 -193.530662 0.890E-04 0.268930 0.705E-03 0.006394 0.120E-04 11818.4751 677 -193.530662 0.888E-04 0.268930 0.704E-03 0.006394 0.120E-04 11821.6292 678 -193.530666 0.888E-04 0.268960 0.703E-03 0.006394 0.120E-04 11828.8040 680 -193.530668 0.885E-04 0.268979 0.702E-03 0.006394 0.119E-04 11831.4585 681 -193.530667 0.884E-04 0.268967 0.701E-03 0.006394 0.119E-04 11838.0966 682 -193.530666 0.883E-04 0.268965 0.700E-03 0.006394 0.119E-04 11846.7373 683 -193.530671 0.883E-04 0.268999 0.699E-03 0.006395 0.119E-04 11851.0442 684 -193.530673 0.882E-04 0.269016 0.699E-03 0.006395 0.119E-04 11859.3550 685 -193.530671 0.881E-04 0.268995 0.698E-03 0.006395 0.119E-04 11864.9051 686 -193.530667 0.880E-04 0.268973 0.697E-03 0.006394 0.119E-04 11870.0109 687 -193.530670 0.879E-04 0.268987 0.696E-03 0.006395 0.119E-04 11872.1525 689 -193.530672 0.878E-04 0.269003 0.695E-03 0.006395 0.118E-04 11874.6945 690 -193.530668 0.877E-04 0.268980 0.695E-03 0.006395 0.118E-04 11878.5066 691 -193.530666 0.876E-04 0.268968 0.694E-03 0.006394 0.118E-04 11883.9019 693 -193.530671 0.875E-04 0.269010 0.693E-03 0.006395 0.118E-04 11886.1056 694 -193.530668 0.875E-04 0.268984 0.693E-03 0.006394 0.118E-04 11888.6982 695 -193.530664 0.874E-04 0.268950 0.692E-03 0.006394 0.118E-04 11893.8235 696 -193.530665 0.873E-04 0.268954 0.692E-03 0.006394 0.118E-04 11899.2473 698 -193.530667 0.871E-04 0.268973 0.690E-03 0.006394 0.117E-04 11900.6228 699 -193.530669 0.870E-04 0.268981 0.689E-03 0.006395 0.117E-04 11901.7360 700 -193.530664 0.870E-04 0.268939 0.690E-03 0.006394 0.117E-04 11906.1648 701 -193.530657 0.871E-04 0.268890 0.690E-03 0.006393 0.118E-04 11914.3388 703 -193.530671 0.863E-04 0.268990 0.684E-03 0.006395 0.116E-04 11916.3928 704 -193.530674 0.863E-04 0.269006 0.684E-03 0.006395 0.116E-04 11918.8181 705 -193.530671 0.862E-04 0.268984 0.683E-03 0.006395 0.116E-04 11921.3165 706 -193.530672 0.860E-04 0.268983 0.682E-03 0.006395 0.116E-04 11927.8331 707 -193.530673 0.859E-04 0.268985 0.681E-03 0.006396 0.116E-04 11930.3527 708 -193.530667 0.860E-04 0.268939 0.682E-03 0.006395 0.116E-04 11933.7524 709 -193.530673 0.861E-04 0.268977 0.682E-03 0.006396 0.116E-04 11942.4776 710 -193.530671 0.860E-04 0.268966 0.681E-03 0.006395 0.116E-04 11947.4299 711 -193.530675 0.860E-04 0.268992 0.680E-03 0.006396 0.116E-04 11952.1490 712 -193.530679 0.859E-04 0.269021 0.680E-03 0.006397 0.116E-04 11958.0826 713 -193.530674 0.860E-04 0.268980 0.680E-03 0.006396 0.116E-04 11961.4728 714 -193.530669 0.860E-04 0.268945 0.680E-03 0.006395 0.116E-04 11965.8422 716 -193.530668 0.858E-04 0.268932 0.679E-03 0.006395 0.116E-04 11972.2647 718 -193.530670 0.856E-04 0.268958 0.677E-03 0.006395 0.115E-04 11980.7861 719 -193.530672 0.855E-04 0.268979 0.676E-03 0.006395 0.115E-04 11987.7385 720 -193.530670 0.854E-04 0.268963 0.676E-03 0.006395 0.115E-04 11991.5227 722 -193.530672 0.852E-04 0.268980 0.674E-03 0.006395 0.115E-04 12001.5695 725 -193.530667 0.849E-04 0.268957 0.671E-03 0.006395 0.115E-04 12005.2895 726 -193.530666 0.847E-04 0.268938 0.671E-03 0.006394 0.114E-04 12010.8216 727 -193.530663 0.847E-04 0.268918 0.670E-03 0.006394 0.114E-04 12016.5836 731 -193.530659 0.843E-04 0.268863 0.667E-03 0.006394 0.114E-04 12018.2232 733 -193.530655 0.841E-04 0.268830 0.666E-03 0.006393 0.114E-04 12020.5207 734 -193.530652 0.841E-04 0.268810 0.665E-03 0.006393 0.113E-04 12033.9312 738 -193.530651 0.839E-04 0.268790 0.664E-03 0.006393 0.113E-04 12037.5063 739 -193.530652 0.838E-04 0.268786 0.663E-03 0.006393 0.113E-04 12042.7131 740 -193.530654 0.837E-04 0.268808 0.663E-03 0.006394 0.113E-04 12048.4488 741 -193.530651 0.836E-04 0.268783 0.662E-03 0.006393 0.113E-04 12051.3446 742 -193.530648 0.836E-04 0.268757 0.662E-03 0.006393 0.113E-04 12053.2325 743 -193.530646 0.835E-04 0.268740 0.661E-03 0.006393 0.113E-04 12056.4263 744 -193.530648 0.834E-04 0.268752 0.660E-03 0.006393 0.112E-04 12062.9497 745 -193.530648 0.832E-04 0.268761 0.660E-03 0.006393 0.112E-04 12064.8783 746 -193.530649 0.831E-04 0.268767 0.659E-03 0.006393 0.112E-04 12076.0959 747 -193.530655 0.832E-04 0.268810 0.659E-03 0.006394 0.112E-04 12081.7465 748 -193.530650 0.832E-04 0.268776 0.659E-03 0.006393 0.112E-04 12085.9574 749 -193.530655 0.832E-04 0.268804 0.659E-03 0.006394 0.112E-04 12089.7475 752 -193.530652 0.830E-04 0.268789 0.657E-03 0.006393 0.112E-04 12093.6426 753 -193.530651 0.829E-04 0.268785 0.656E-03 0.006393 0.112E-04 12094.8447 754 -193.530651 0.827E-04 0.268780 0.655E-03 0.006393 0.112E-04 12096.4693 755 -193.530652 0.827E-04 0.268798 0.654E-03 0.006393 0.112E-04 12104.7824 758 -193.530668 0.830E-04 0.268933 0.658E-03 0.006395 0.112E-04 12107.7045 759 -193.530666 0.829E-04 0.268916 0.657E-03 0.006395 0.112E-04 12111.3205 760 -193.530668 0.828E-04 0.268935 0.656E-03 0.006395 0.112E-04 12119.1183 762 -193.530664 0.827E-04 0.268897 0.655E-03 0.006395 0.111E-04 12120.5318 763 -193.530665 0.826E-04 0.268904 0.655E-03 0.006395 0.111E-04 12123.0264 764 -193.530661 0.826E-04 0.268877 0.654E-03 0.006394 0.111E-04 12126.0027 765 -193.530659 0.825E-04 0.268860 0.654E-03 0.006394 0.111E-04 12132.8659 767 -193.530694 0.817E-04 0.269091 0.648E-03 0.006399 0.110E-04 12134.2947 768 -193.530695 0.816E-04 0.269095 0.647E-03 0.006399 0.110E-04 12139.9678 769 -193.530697 0.815E-04 0.269111 0.647E-03 0.006400 0.110E-04 12146.8074 770 -193.530695 0.814E-04 0.269095 0.646E-03 0.006400 0.110E-04 12149.7877 772 -193.530689 0.813E-04 0.269054 0.645E-03 0.006399 0.109E-04 12161.1659 775 -193.530697 0.813E-04 0.269107 0.644E-03 0.006400 0.110E-04 12169.2776 776 -193.530697 0.812E-04 0.269106 0.643E-03 0.006400 0.109E-04 12174.3260 779 -193.530697 0.810E-04 0.269099 0.642E-03 0.006400 0.109E-04 12176.1197 780 -193.530695 0.809E-04 0.269084 0.641E-03 0.006400 0.109E-04 12179.5295 781 -193.530696 0.808E-04 0.269096 0.640E-03 0.006400 0.109E-04 12182.5359 782 -193.530694 0.807E-04 0.269074 0.640E-03 0.006400 0.109E-04 12188.7147 785 -193.530696 0.805E-04 0.269106 0.638E-03 0.006400 0.108E-04 12190.7920 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 6.399596994520815E-003 ------- .. >>>>> [ RES MEM : 5.573326 GB ] [ VIRT MEM : 15.578091 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32710.162895 s ] [ CPU TIME: 2055592.839623 s ] <<<<< .. * Number of generators 2621430 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.612198 GB ] [ VIRT MEM : 15.618137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32710.224644 s ] [ CPU TIME: 2055592.900429 s ] <<<<< .. * Number of selectors 2621430 * pt2_n_tasks_max 263 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9443450057262627 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.49024910 # PT2 -0.04044672 0.00008046 # rPT2 -0.04018952 0.00007995 # # E+PT2 -193.53069581 0.00008046 # E+rPT2 -193.53043862 0.00007995 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 2.833257676706018E-003 E = -193.490249096514 Variance = 0.269106327704837 +/- 6.377474129812688E-004 PT norm = 7.999748117610213E-002 +/- 6.778397930614992E-005 PT2 = -4.044671609878382E-002 +/- 8.046087035819654E-005 rPT2 = -4.018951937140335E-002 +/- 7.994922752203228E-005 E+PT2 = -193.530695812613 +/- 8.046087035819654E-005 E+rPT2 = -193.530438615886 +/- 7.994922752203228E-005 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.055489379914 Vee = 219.266441112067 Vecp = 0.000000000000000E+000 T = 193.408783194290 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0467 -193.54700205 -0.0541 -193.54552636 -0.0621 -193.54582597 -0.0712 -193.54624536 -0.0829 -193.54529969 -0.0963 -193.54502072 -0.1130 -193.54473457 =========== =================== * Number of unique alpha determinants 361268 * Number of unique beta determinants 361259 .. >>>>> [ RES MEM : 6.771557 GB ] [ VIRT MEM : 16.805557 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35759.685180 s ] [ CPU TIME: 2059399.770896 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 128 * Memory(Gb) 9.240165460854769 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.4902490965 0.002833 0.140E-02 1 -193.4983564898 0.002507 0.103E-03 2 -193.4985119999 0.002511 0.535E-05 3 -193.4985305796 0.002527 0.981E-06 4 -193.4985340574 0.002525 0.212E-06 5 -193.4985347563 0.002521 0.439E-07 6 -193.4985349056 0.002521 0.935E-08 7 -193.4985349376 0.002522 0.193E-08 8 -193.4985349442 0.002522 0.364E-09 9 -193.4985349455 0.002522 0.654E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 11.542210 GB ] [ VIRT MEM : 22.689472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66085.906996 s ] [ CPU TIME: 2093202.018508 s ] <<<<< .. .. >>>>> [ RES MEM : 6.307938 GB ] [ VIRT MEM : 16.281254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66086.338947 s ] [ CPU TIME: 2093215.819990 s ] <<<<< .. * Energy of state 1 -193.4985349454577 * S^2 of state 1 0.2522393419496539E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 6.290817 GB ] [ VIRT MEM : 16.281254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66164.425541 s ] [ CPU TIME: 2093510.651312 s ] <<<<< .. * Number of generators 5242874 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.417236 GB ] [ VIRT MEM : 16.415928 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66167.138135 s ] [ CPU TIME: 2093636.859244 s ] <<<<< .. * Number of selectors 5242874 * pt2_n_tasks_max 525 * PT2 Energy denominator -193.4985349454577 .. >>>>> [ RES MEM : 7.120564 GB ] [ VIRT MEM : 17.120529 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66169.630208 s ] [ CPU TIME: 2093855.987814 s ] <<<<< .. * Number of generators 5242874 * Number of comb teeth 100 .. >>>>> [ RES MEM : 7.120564 GB ] [ VIRT MEM : 17.120529 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66169.697059 s ] [ CPU TIME: 2093856.054544 s ] <<<<< .. * Number of selectors 5242874 * pt2_n_tasks_max 525 * Number of tasks 5618317 * Number of fragmented tasks 8944 * Number of threads for PT2 128 * Memory (Gb) 42.16907553367317 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.533071 0.568E-03 0.234110 0.410E-02 0.005346 0.118E-03 4353.0834 4 -193.532868 0.431E-03 0.233878 0.265E-02 0.005292 0.996E-04 5153.3022 5 -193.532837 0.329E-03 0.234181 0.204E-02 0.005281 0.764E-04 5783.7685 6 -193.532838 0.265E-03 0.233949 0.166E-02 0.005287 0.618E-04 6493.6806 7 -193.532853 0.222E-03 0.234774 0.164E-02 0.005276 0.529E-04 7037.3339 8 -193.533206 0.413E-03 0.238071 0.370E-02 0.005314 0.598E-04 7685.9333 9 -193.532754 0.594E-03 0.234461 0.496E-02 0.005254 0.812E-04 8178.8174 10 -193.532457 0.611E-03 0.231789 0.517E-02 0.005222 0.802E-04 8258.0714 11 -193.532872 0.695E-03 0.235014 0.576E-02 0.005275 0.896E-04 8372.9641 12 -193.533255 0.739E-03 0.237433 0.579E-02 0.005339 0.103E-03 8661.2247 13 -193.533242 0.679E-03 0.237074 0.533E-02 0.005342 0.947E-04 8779.0559 14 -193.533503 0.685E-03 0.239443 0.550E-02 0.005369 0.925E-04 9155.7435 15 -193.533522 0.637E-03 0.239776 0.512E-02 0.005370 0.860E-04 9454.4494 16 -193.533339 0.618E-03 0.238301 0.500E-02 0.005346 0.827E-04 9489.0149 17 -193.533267 0.585E-03 0.237669 0.473E-02 0.005337 0.781E-04 9576.2071 18 -193.533546 0.619E-03 0.239736 0.493E-02 0.005375 0.829E-04 9761.0652 19 -193.533694 0.605E-03 0.240892 0.485E-02 0.005395 0.799E-04 10210.3691 20 -193.533555 0.591E-03 0.239890 0.471E-02 0.005375 0.784E-04 10561.6538 21 -193.533739 0.590E-03 0.241506 0.473E-02 0.005397 0.783E-04 10617.4636 22 -193.533566 0.587E-03 0.240168 0.472E-02 0.005375 0.770E-04 10738.6304 23 -193.533679 0.572E-03 0.240911 0.457E-02 0.005391 0.754E-04 10828.8044 24 -193.533693 0.548E-03 0.241272 0.438E-02 0.005388 0.722E-04 10980.7872 25 -193.533664 0.529E-03 0.241312 0.424E-02 0.005380 0.699E-04 11091.6953 26 -193.533676 0.508E-03 0.241615 0.408E-02 0.005378 0.672E-04 11172.2902 27 -193.533702 0.489E-03 0.241657 0.393E-02 0.005384 0.649E-04 11540.7834 28 -193.533651 0.474E-03 0.241034 0.382E-02 0.005382 0.628E-04 11823.1708 29 -193.533602 0.459E-03 0.240882 0.370E-02 0.005372 0.611E-04 12012.5526 30 -193.533609 0.444E-03 0.240843 0.358E-02 0.005375 0.591E-04 12294.4916 31 -193.533607 0.428E-03 0.241109 0.345E-02 0.005369 0.570E-04 12385.9648 32 -193.533634 0.415E-03 0.241045 0.334E-02 0.005378 0.558E-04 12606.6994 33 -193.533512 0.420E-03 0.239857 0.342E-02 0.005366 0.556E-04 12706.8193 34 -193.533380 0.428E-03 0.238728 0.351E-02 0.005350 0.563E-04 12929.9929 35 -193.533326 0.419E-03 0.238395 0.344E-02 0.005342 0.549E-04 13036.2441 36 -193.533448 0.425E-03 0.239259 0.345E-02 0.005359 0.562E-04 13140.2741 37 -193.533315 0.435E-03 0.238150 0.352E-02 0.005343 0.575E-04 13218.7948 38 -193.533221 0.434E-03 0.237421 0.350E-02 0.005330 0.575E-04 13292.8282 39 -193.533138 0.430E-03 0.236717 0.348E-02 0.005320 0.569E-04 13374.0275 40 -193.533132 0.420E-03 0.236585 0.340E-02 0.005320 0.556E-04 13477.3062 41 -193.533139 0.409E-03 0.236635 0.332E-02 0.005321 0.542E-04 13634.5523 42 -193.533103 0.401E-03 0.236363 0.325E-02 0.005316 0.531E-04 13768.3331 43 -193.533132 0.393E-03 0.236650 0.318E-02 0.005319 0.519E-04 13911.3879 44 -193.533163 0.384E-03 0.236851 0.312E-02 0.005324 0.507E-04 13971.8160 45 -193.533145 0.376E-03 0.236787 0.305E-02 0.005320 0.497E-04 14035.2664 46 -193.533082 0.373E-03 0.236335 0.301E-02 0.005312 0.494E-04 14057.2986 47 -193.533210 0.386E-03 0.237600 0.318E-02 0.005324 0.503E-04 14171.2065 48 -193.533310 0.388E-03 0.238305 0.317E-02 0.005339 0.510E-04 14218.6754 49 -193.533308 0.380E-03 0.238216 0.311E-02 0.005341 0.500E-04 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-193.533160 0.763E-04 0.236799 0.611E-03 0.005325 0.102E-04 30332.0821 1040 -193.533157 0.763E-04 0.236776 0.611E-03 0.005324 0.102E-04 30345.5134 1042 -193.533158 0.762E-04 0.236778 0.610E-03 0.005324 0.102E-04 30353.7914 1043 -193.533158 0.761E-04 0.236778 0.609E-03 0.005324 0.102E-04 30359.7134 1044 -193.533158 0.760E-04 0.236776 0.609E-03 0.005324 0.101E-04 30371.3790 1047 -193.533166 0.761E-04 0.236846 0.610E-03 0.005325 0.101E-04 30381.3360 1049 -193.533166 0.760E-04 0.236844 0.609E-03 0.005325 0.101E-04 30398.4543 1052 -193.533172 0.758E-04 0.236892 0.607E-03 0.005326 0.101E-04 30404.6138 1053 -193.533172 0.758E-04 0.236892 0.607E-03 0.005326 0.101E-04 30408.3539 1054 -193.533171 0.757E-04 0.236889 0.606E-03 0.005326 0.101E-04 30412.8350 1055 -193.533172 0.756E-04 0.236898 0.606E-03 0.005326 0.101E-04 30422.1204 1057 -193.533169 0.755E-04 0.236868 0.605E-03 0.005326 0.101E-04 30430.4855 1058 -193.533169 0.755E-04 0.236869 0.605E-03 0.005326 0.101E-04 30434.6512 1059 -193.533172 0.754E-04 0.236890 0.604E-03 0.005326 0.101E-04 30449.3060 1062 -193.533172 0.754E-04 0.236887 0.604E-03 0.005326 0.101E-04 30453.4207 1063 -193.533174 0.753E-04 0.236912 0.604E-03 0.005327 0.100E-04 30459.2728 1064 -193.533173 0.753E-04 0.236904 0.603E-03 0.005326 0.100E-04 30465.1576 1065 -193.533174 0.752E-04 0.236911 0.603E-03 0.005327 0.100E-04 30472.7092 1067 -193.533165 0.754E-04 0.236837 0.604E-03 0.005325 0.100E-04 30481.4311 1068 -193.533166 0.753E-04 0.236839 0.603E-03 0.005325 0.100E-04 30488.6085 1069 -193.533164 0.753E-04 0.236821 0.603E-03 0.005325 0.100E-04 30494.1931 1070 -193.533163 0.752E-04 0.236822 0.602E-03 0.005325 0.100E-04 30500.8891 1071 -193.533163 0.751E-04 0.236825 0.602E-03 0.005325 0.100E-04 30503.8611 1072 -193.533167 0.752E-04 0.236857 0.602E-03 0.005326 0.100E-04 30518.7107 1074 -193.533163 0.751E-04 0.236825 0.602E-03 0.005325 0.100E-04 30530.5866 1075 -193.533162 0.750E-04 0.236822 0.601E-03 0.005325 0.100E-04 30532.8373 1076 -193.533161 0.750E-04 0.236816 0.600E-03 0.005325 0.100E-04 30542.6869 1077 -193.533166 0.750E-04 0.236854 0.601E-03 0.005325 0.100E-04 30545.2371 1078 -193.533167 0.750E-04 0.236861 0.601E-03 0.005325 0.100E-04 30554.6546 1079 -193.533165 0.749E-04 0.236852 0.600E-03 0.005325 0.999E-05 30570.4053 1082 -193.533167 0.754E-04 0.236866 0.603E-03 0.005325 0.101E-04 30578.9780 1084 -193.533168 0.753E-04 0.236875 0.602E-03 0.005326 0.100E-04 30581.9087 1085 -193.533167 0.752E-04 0.236862 0.602E-03 0.005325 0.100E-04 30594.1545 1087 -193.533168 0.751E-04 0.236870 0.601E-03 0.005326 0.100E-04 30596.0513 1088 -193.533168 0.750E-04 0.236866 0.600E-03 0.005326 0.100E-04 30601.5134 1089 -193.533165 0.750E-04 0.236846 0.600E-03 0.005325 0.100E-04 30608.3735 1090 -193.533168 0.750E-04 0.236869 0.600E-03 0.005326 0.100E-04 30617.2225 1092 -193.533168 0.749E-04 0.236861 0.599E-03 0.005326 0.999E-05 30624.2708 1093 -193.533165 0.749E-04 0.236836 0.599E-03 0.005325 0.999E-05 30626.3880 1094 -193.533164 0.748E-04 0.236825 0.599E-03 0.005325 0.998E-05 30629.3443 1095 -193.533159 0.749E-04 0.236792 0.599E-03 0.005325 0.999E-05 30645.3048 1097 -193.533163 0.748E-04 0.236810 0.598E-03 0.005325 0.998E-05 30647.5450 1098 -193.533163 0.747E-04 0.236819 0.598E-03 0.005325 0.997E-05 30651.6729 1099 -193.533162 0.746E-04 0.236810 0.597E-03 0.005325 0.996E-05 30656.6504 1100 -193.533163 0.746E-04 0.236813 0.597E-03 0.005325 0.995E-05 30658.5204 1101 -193.533163 0.745E-04 0.236807 0.596E-03 0.005325 0.995E-05 30670.4981 1103 -193.533164 0.744E-04 0.236817 0.595E-03 0.005325 0.993E-05 30676.6041 1104 -193.533162 0.743E-04 0.236802 0.595E-03 0.005325 0.992E-05 30680.2438 1105 -193.533161 0.743E-04 0.236790 0.594E-03 0.005325 0.992E-05 30695.0619 1106 -193.533164 0.743E-04 0.236811 0.594E-03 0.005325 0.992E-05 30698.1134 1108 -193.533166 0.742E-04 0.236825 0.593E-03 0.005326 0.990E-05 30703.4655 1109 -193.533164 0.741E-04 0.236804 0.593E-03 0.005325 0.990E-05 30709.3669 1110 -193.533161 0.741E-04 0.236783 0.593E-03 0.005325 0.989E-05 30722.0574 1112 -193.533161 0.740E-04 0.236777 0.592E-03 0.005325 0.988E-05 30727.2547 1113 -193.533165 0.741E-04 0.236810 0.592E-03 0.005326 0.989E-05 30729.0239 1114 -193.533166 0.740E-04 0.236817 0.592E-03 0.005326 0.988E-05 30732.1274 1115 -193.533166 0.739E-04 0.236812 0.591E-03 0.005326 0.987E-05 30736.6297 1116 -193.533165 0.739E-04 0.236805 0.591E-03 0.005326 0.986E-05 30743.6172 1117 -193.533169 0.739E-04 0.236832 0.591E-03 0.005326 0.987E-05 30748.8496 1118 -193.533174 0.736E-04 0.236877 0.591E-03 0.005327 0.979E-05 30755.5375 1119 -193.533175 0.736E-04 0.236893 0.590E-03 0.005327 0.978E-05 30768.4271 1121 -193.533179 0.735E-04 0.236928 0.590E-03 0.005327 0.976E-05 30769.7852 1122 -193.533180 0.734E-04 0.236940 0.590E-03 0.005327 0.975E-05 30781.3176 1123 -193.533184 0.734E-04 0.236968 0.590E-03 0.005328 0.976E-05 30793.2171 1125 -193.533185 0.733E-04 0.236974 0.589E-03 0.005328 0.974E-05 30794.2247 1126 -193.533185 0.733E-04 0.236976 0.588E-03 0.005328 0.973E-05 30802.4640 1127 -193.533182 0.733E-04 0.236944 0.589E-03 0.005328 0.974E-05 30809.6603 1128 -193.533181 0.732E-04 0.236939 0.588E-03 0.005328 0.973E-05 30816.9812 1130 -193.533181 0.731E-04 0.236931 0.587E-03 0.005328 0.971E-05 30824.5899 1131 -193.533180 0.730E-04 0.236919 0.587E-03 0.005328 0.970E-05 30829.8703 1132 -193.533179 0.730E-04 0.236906 0.586E-03 0.005328 0.970E-05 30840.8830 1134 -193.533180 0.729E-04 0.236914 0.585E-03 0.005328 0.968E-05 30845.9746 1136 -193.533186 0.728E-04 0.236965 0.585E-03 0.005329 0.968E-05 30852.8105 1137 -193.533189 0.728E-04 0.236990 0.585E-03 0.005329 0.967E-05 30853.9318 1138 -193.533188 0.728E-04 0.236979 0.585E-03 0.005329 0.967E-05 30865.1412 1140 -193.533188 0.727E-04 0.236984 0.584E-03 0.005329 0.965E-05 30870.5909 1141 -193.533186 0.726E-04 0.236971 0.584E-03 0.005329 0.964E-05 30878.7332 1142 -193.533190 0.726E-04 0.237001 0.584E-03 0.005329 0.964E-05 30889.1497 1144 -193.533196 0.727E-04 0.237051 0.584E-03 0.005330 0.965E-05 30895.4234 1145 -193.533194 0.726E-04 0.237041 0.584E-03 0.005330 0.964E-05 30898.5640 1146 -193.533197 0.726E-04 0.237064 0.584E-03 0.005330 0.964E-05 30900.0702 1147 -193.533197 0.726E-04 0.237064 0.584E-03 0.005330 0.963E-05 30913.6776 1149 -193.533198 0.724E-04 0.237073 0.583E-03 0.005330 0.961E-05 30923.0955 1151 -193.533200 0.724E-04 0.237095 0.582E-03 0.005330 0.960E-05 30937.3463 1153 -193.533202 0.723E-04 0.237112 0.581E-03 0.005330 0.960E-05 30942.1181 1154 -193.533199 0.723E-04 0.237087 0.581E-03 0.005330 0.959E-05 30947.1472 1155 -193.533203 0.723E-04 0.237118 0.582E-03 0.005330 0.959E-05 30961.8487 1158 -193.533205 0.722E-04 0.237138 0.581E-03 0.005331 0.958E-05 30963.3658 1159 -193.533208 0.722E-04 0.237155 0.580E-03 0.005331 0.959E-05 30974.4745 1161 -193.533212 0.721E-04 0.237173 0.580E-03 0.005332 0.958E-05 30985.0211 1163 -193.533205 0.722E-04 0.237122 0.580E-03 0.005331 0.959E-05 30990.5392 1164 -193.533204 0.721E-04 0.237111 0.579E-03 0.005331 0.958E-05 30996.4360 1165 -193.533203 0.721E-04 0.237100 0.579E-03 0.005331 0.957E-05 31009.9710 1167 -193.533204 0.720E-04 0.237107 0.578E-03 0.005331 0.956E-05 31014.8356 1168 -193.533201 0.719E-04 0.237083 0.578E-03 0.005331 0.956E-05 31019.1304 1169 -193.533201 0.719E-04 0.237077 0.578E-03 0.005331 0.955E-05 31026.6981 1170 -193.533200 0.718E-04 0.237070 0.577E-03 0.005331 0.954E-05 31033.0703 1171 -193.533201 0.718E-04 0.237073 0.577E-03 0.005331 0.953E-05 31036.7402 1172 -193.533198 0.718E-04 0.237047 0.577E-03 0.005330 0.953E-05 31039.3889 1173 -193.533198 0.717E-04 0.237055 0.576E-03 0.005330 0.952E-05 31043.0015 1174 -193.533199 0.716E-04 0.237058 0.576E-03 0.005330 0.952E-05 31047.8502 1175 -193.533196 0.716E-04 0.237036 0.576E-03 0.005330 0.951E-05 31056.1107 1176 -193.533195 0.716E-04 0.237022 0.576E-03 0.005330 0.951E-05 31058.9936 1177 -193.533200 0.717E-04 0.237067 0.577E-03 0.005331 0.952E-05 31060.7914 1178 -193.533198 0.717E-04 0.237057 0.577E-03 0.005330 0.951E-05 31066.2974 1179 -193.533202 0.717E-04 0.237091 0.577E-03 0.005331 0.952E-05 31080.2838 1182 -193.533206 0.717E-04 0.237122 0.577E-03 0.005331 0.951E-05 31083.1291 1183 -193.533207 0.716E-04 0.237134 0.576E-03 0.005331 0.951E-05 31087.2501 1184 -193.533203 0.717E-04 0.237104 0.577E-03 0.005331 0.951E-05 31091.4777 1185 -193.533202 0.716E-04 0.237096 0.576E-03 0.005331 0.950E-05 31105.4876 1188 -193.533198 0.715E-04 0.237071 0.575E-03 0.005330 0.949E-05 31115.1401 1189 -193.533195 0.715E-04 0.237047 0.575E-03 0.005330 0.949E-05 31119.6934 1190 -193.533196 0.714E-04 0.237050 0.575E-03 0.005330 0.948E-05 31129.9910 1192 -193.533197 0.714E-04 0.237071 0.574E-03 0.005330 0.947E-05 31137.7574 1193 -193.533201 0.714E-04 0.237106 0.575E-03 0.005330 0.947E-05 31144.4548 1194 -193.533201 0.714E-04 0.237106 0.574E-03 0.005330 0.946E-05 31155.0402 1196 -193.533201 0.713E-04 0.237117 0.574E-03 0.005330 0.945E-05 31157.5000 1197 -193.533201 0.712E-04 0.237115 0.574E-03 0.005330 0.944E-05 31160.4961 1198 -193.533202 0.712E-04 0.237123 0.573E-03 0.005330 0.944E-05 31164.8097 1199 -193.533201 0.711E-04 0.237117 0.573E-03 0.005330 0.943E-05 31171.4915 1200 -193.533202 0.710E-04 0.237125 0.572E-03 0.005330 0.942E-05 31178.3153 1201 -193.533202 0.710E-04 0.237132 0.572E-03 0.005330 0.941E-05 31180.2716 1202 -193.533201 0.709E-04 0.237124 0.571E-03 0.005330 0.941E-05 31185.1346 1203 -193.533199 0.709E-04 0.237110 0.571E-03 0.005330 0.941E-05 31194.6150 1204 -193.533205 0.711E-04 0.237163 0.573E-03 0.005330 0.942E-05 31200.4791 1206 -193.533206 0.710E-04 0.237172 0.572E-03 0.005331 0.941E-05 31206.9165 1207 -193.533207 0.709E-04 0.237184 0.572E-03 0.005331 0.940E-05 31213.1659 1208 -193.533203 0.711E-04 0.237145 0.573E-03 0.005330 0.941E-05 31224.4724 1211 -193.533201 0.709E-04 0.237127 0.572E-03 0.005330 0.939E-05 31229.6946 1213 -193.533197 0.708E-04 0.237102 0.571E-03 0.005329 0.938E-05 31232.6100 1214 -193.533199 0.708E-04 0.237117 0.571E-03 0.005329 0.938E-05 31239.7926 1215 -193.533198 0.707E-04 0.237112 0.570E-03 0.005329 0.937E-05 31247.5295 1216 -193.533196 0.707E-04 0.237095 0.570E-03 0.005329 0.937E-05 31252.2368 1217 -193.533196 0.706E-04 0.237100 0.570E-03 0.005329 0.936E-05 31256.8050 1218 -193.533197 0.706E-04 0.237114 0.569E-03 0.005329 0.935E-05 31260.8536 1219 -193.533196 0.706E-04 0.237104 0.569E-03 0.005329 0.935E-05 31272.2281 1222 -193.533193 0.705E-04 0.237079 0.568E-03 0.005329 0.933E-05 31283.8351 1225 -193.533190 0.703E-04 0.237060 0.567E-03 0.005328 0.932E-05 31297.8684 1228 -193.533194 0.702E-04 0.237089 0.566E-03 0.005329 0.931E-05 31305.1083 1229 -193.533194 0.702E-04 0.237093 0.566E-03 0.005329 0.930E-05 31310.8452 1230 -193.533193 0.702E-04 0.237077 0.566E-03 0.005329 0.930E-05 31321.6023 1232 -193.533192 0.701E-04 0.237071 0.565E-03 0.005329 0.929E-05 31324.1841 1233 -193.533193 0.700E-04 0.237073 0.565E-03 0.005329 0.928E-05 31331.5231 1235 -193.533191 0.699E-04 0.237069 0.564E-03 0.005328 0.927E-05 31346.2660 1238 -193.533190 0.687E-04 0.237051 0.555E-03 0.005328 0.909E-05 31354.4059 1239 -193.533189 0.687E-04 0.237040 0.555E-03 0.005328 0.909E-05 31363.6488 1240 -193.533190 0.686E-04 0.237046 0.554E-03 0.005329 0.908E-05 31366.5780 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.328744503732843E-003 ------- .. >>>>> [ RES MEM : 6.815071 GB ] [ VIRT MEM : 17.038303 GB ] <<<<< .. .. >>>>> [ WALL TIME: 97558.250414 s ] [ CPU TIME: 6093324.559411 s ] <<<<< .. * Number of generators 5242874 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.893185 GB ] [ VIRT MEM : 17.117413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 97558.373154 s ] [ CPU TIME: 6093324.681389 s ] <<<<< .. * Number of selectors 5242874 * pt2_n_tasks_max 525 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9524307541474798 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.49853495 # PT2 -0.03465656 0.00006858 # rPT2 -0.03447286 0.00006822 # # E+PT2 -193.53319151 0.00006858 # E+rPT2 -193.53300781 0.00006822 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 2.522393419496539E-003 E = -193.498534945458 Variance = 0.237054482120522 +/- 5.539502977373624E-004 PT norm = 7.299825000459149E-002 +/- 6.216747409819883E-005 PT2 = -3.465655979591879E-002 +/- 6.857975724561819E-005 rPT2 = -3.447286271818134E-002 +/- 6.821625027688995E-005 E+PT2 = -193.533191505254 +/- 6.857975724561819E-005 E+rPT2 = -193.533007808176 +/- 6.821625027688995E-005 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.052918077354 Vee = 219.243331380164 Vecp = 0.000000000000000E+000 T = 193.421035774690 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0402 -193.54850068 -0.0467 -193.54776502 -0.0541 -193.54658821 -0.0621 -193.54645181 -0.0712 -193.54657823 -0.0829 -193.54579233 -0.0963 -193.54546454 =========== =================== * Number of unique alpha determinants 609243 * Number of unique beta determinants 609332 .. >>>>> [ RES MEM : 9.076340 GB ] [ VIRT MEM : 19.318489 GB ] <<<<< .. .. >>>>> [ WALL TIME: 109133.708033 s ] [ CPU TIME: 6106178.746085 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 128 * Memory(Gb) 17.88598703220487 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.4985349455 0.002522 0.122E-02 1 -193.5058193357 0.002187 0.110E-03 2 -193.5059733628 0.002201 0.496E-05 3 -193.5059914799 0.002221 0.882E-06 4 -193.5059950446 0.002221 0.209E-06 5 -193.5059958215 0.002218 0.454E-07 6 -193.5059959862 0.002218 0.101E-07 7 -193.5059960225 0.002219 0.232E-08 8 -193.5059960305 0.002219 0.496E-09 9 -193.5059960322 0.002219 0.101E-09 10 -193.5059960325 0.002219 0.202E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 19.435940 GB ] [ VIRT MEM : 31.389442 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170833.395271 s ] [ CPU TIME: 6173445.059381 s ] <<<<< .. .. >>>>> [ RES MEM : 8.498508 GB ] [ VIRT MEM : 18.574974 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170834.522828 s ] [ CPU TIME: 6173449.349401 s ] <<<<< .. * Energy of state 1 -193.5059960325414 * S^2 of state 1 0.2219367291427368E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 8.484409 GB ] [ VIRT MEM : 18.574974 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170902.101603 s ] [ CPU TIME: 6173960.312308 s ] <<<<< .. * Number of generators 10485740 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 8.162399 GB ] [ VIRT MEM : 18.510647 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170907.724940 s ] [ CPU TIME: 6174135.733044 s ] <<<<< .. * Number of selectors 10485740 * pt2_n_tasks_max 638 * PT2 Energy denominator -193.5059960325414 .. >>>>> [ RES MEM : 9.643024 GB ] [ VIRT MEM : 19.996113 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170914.596650 s ] [ CPU TIME: 6174738.145866 s ] <<<<< .. * Number of generators 10485740 * Number of comb teeth 100 .. >>>>> [ RES MEM : 9.721100 GB ] [ VIRT MEM : 20.074730 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170914.761713 s ] [ CPU TIME: 6174738.310811 s ] <<<<< .. * Number of selectors 10485740 * pt2_n_tasks_max 638 * Number of tasks 10915612 * Number of fragmented tasks 9125 * Number of threads for PT2 128 * Memory (Gb) 42.74824862852692 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.533634 0.226E-02 0.193524 0.160E-01 0.004139 0.320E-03 741.3566 4 -193.534578 0.184E-02 0.201347 0.138E-01 0.004261 0.252E-03 884.4542 5 -193.534301 0.142E-02 0.198548 0.108E-01 0.004235 0.192E-03 998.7985 6 -193.534892 0.130E-02 0.203922 0.104E-01 0.004301 0.169E-03 1115.2353 7 -193.534522 0.115E-02 0.200712 0.934E-02 0.004257 0.149E-03 1201.3113 8 -193.534441 0.997E-03 0.199415 0.816E-02 0.004261 0.128E-03 1314.0887 9 -193.534423 0.877E-03 0.199993 0.719E-02 0.004250 0.113E-03 1414.2143 10 -193.534555 0.794E-03 0.201163 0.652E-02 0.004266 0.102E-03 1423.1991 11 -193.534878 0.786E-03 0.203735 0.641E-02 0.004307 0.101E-03 1448.4159 12 -193.534942 0.718E-03 0.203586 0.585E-02 0.004326 0.939E-04 1513.4013 13 -193.535527 0.891E-03 0.208150 0.711E-02 0.004402 0.116E-03 1528.9249 14 -193.535708 0.844E-03 0.208991 0.663E-02 0.004434 0.112E-03 1592.0587 15 -193.535453 0.828E-03 0.206933 0.652E-02 0.004404 0.109E-03 1633.4703 16 -193.535614 0.792E-03 0.208760 0.639E-02 0.004417 0.103E-03 1640.3290 17 -193.535806 0.769E-03 0.210428 0.623E-02 0.004438 0.986E-04 1657.0700 18 -193.535598 0.754E-03 0.208520 0.618E-02 0.004415 0.958E-04 1699.8111 19 -193.535431 0.733E-03 0.207302 0.597E-02 0.004392 0.934E-04 1758.9724 20 -193.535317 0.705E-03 0.206220 0.577E-02 0.004380 0.895E-04 1829.5444 21 -193.535276 0.672E-03 0.206063 0.549E-02 0.004372 0.855E-04 1830.5739 22 -193.535353 0.645E-03 0.207182 0.536E-02 0.004373 0.814E-04 1859.0857 23 -193.535179 0.641E-03 0.205706 0.533E-02 0.004352 0.807E-04 1874.9847 24 -193.535129 0.615E-03 0.205116 0.513E-02 0.004348 0.774E-04 1901.6655 25 -193.535029 0.600E-03 0.204338 0.498E-02 0.004334 0.758E-04 1927.2469 26 -193.534921 0.586E-03 0.203859 0.481E-02 0.004314 0.757E-04 1935.1807 27 -193.534873 0.566E-03 0.203299 0.466E-02 0.004310 0.729E-04 1999.2964 28 -193.534835 0.546E-03 0.202778 0.452E-02 0.004309 0.700E-04 2055.8246 29 -193.534900 0.531E-03 0.203468 0.442E-02 0.004316 0.678E-04 2085.6091 30 -193.535070 0.540E-03 0.204952 0.451E-02 0.004336 0.690E-04 2141.9082 31 -193.535128 0.525E-03 0.205397 0.438E-02 0.004344 0.669E-04 2157.5266 32 -193.535196 0.512E-03 0.205996 0.428E-02 0.004352 0.652E-04 2204.9280 33 -193.535127 0.501E-03 0.205353 0.420E-02 0.004344 0.637E-04 2223.2957 34 -193.535147 0.487E-03 0.205468 0.408E-02 0.004347 0.618E-04 2269.0847 35 -193.535181 0.474E-03 0.205480 0.396E-02 0.004356 0.607E-04 2277.5250 36 -193.535097 0.468E-03 0.204734 0.393E-02 0.004347 0.598E-04 2295.5498 37 -193.535013 0.463E-03 0.203850 0.392E-02 0.004340 0.585E-04 2318.1585 38 -193.535002 0.451E-03 0.203770 0.382E-02 0.004338 0.570E-04 2329.5643 39 -193.535026 0.440E-03 0.204004 0.373E-02 0.004342 0.556E-04 2341.0021 40 -193.535031 0.428E-03 0.203945 0.363E-02 0.004344 0.540E-04 2364.8117 41 -193.535010 0.418E-03 0.203685 0.355E-02 0.004343 0.527E-04 2389.3421 42 -193.535012 0.408E-03 0.203695 0.346E-02 0.004344 0.514E-04 2412.9436 43 -193.535097 0.407E-03 0.204539 0.349E-02 0.004352 0.509E-04 2434.4401 44 -193.535170 0.404E-03 0.204917 0.342E-02 0.004365 0.513E-04 2441.0121 45 -193.535234 0.399E-03 0.205440 0.338E-02 0.004373 0.506E-04 2460.5282 46 -193.535121 0.406E-03 0.204539 0.343E-02 0.004359 0.517E-04 2461.7800 47 -193.535074 0.400E-03 0.204225 0.337E-02 0.004352 0.510E-04 2483.4801 48 -193.535311 0.454E-03 0.206232 0.384E-02 0.004382 0.576E-04 2494.0545 49 -193.535396 0.453E-03 0.206832 0.381E-02 0.004394 0.577E-04 2506.6339 50 -193.535452 0.447E-03 0.207174 0.375E-02 0.004403 0.573E-04 2525.7287 51 -193.535545 0.448E-03 0.207917 0.375E-02 0.004415 0.574E-04 2535.9036 52 -193.535499 0.441E-03 0.207463 0.370E-02 0.004410 0.563E-04 2543.9032 53 -193.535449 0.435E-03 0.207047 0.365E-02 0.004404 0.555E-04 2562.0767 54 -193.535492 0.429E-03 0.207373 0.360E-02 0.004410 0.548E-04 2575.4357 55 -193.535456 0.423E-03 0.207062 0.355E-02 0.004406 0.539E-04 2585.2117 56 -193.535458 0.415E-03 0.207055 0.348E-02 0.004406 0.529E-04 2591.9712 58 -193.535384 0.407E-03 0.206580 0.340E-02 0.004394 0.522E-04 2611.8105 59 -193.535363 0.400E-03 0.206386 0.335E-02 0.004392 0.513E-04 2612.8771 61 -193.535281 0.395E-03 0.205809 0.330E-02 0.004380 0.505E-04 2629.1556 62 -193.535296 0.389E-03 0.205856 0.324E-02 0.004384 0.499E-04 2637.2271 63 -193.535269 0.383E-03 0.205693 0.319E-02 0.004380 0.492E-04 2656.0661 65 -193.535254 0.372E-03 0.205736 0.310E-02 0.004374 0.480E-04 2662.4095 67 -193.535185 0.368E-03 0.205284 0.303E-02 0.004364 0.479E-04 2675.1949 68 -193.535121 0.368E-03 0.204798 0.303E-02 0.004355 0.480E-04 2685.1871 69 -193.535181 0.367E-03 0.205248 0.302E-02 0.004363 0.480E-04 2690.8700 71 -193.535140 0.358E-03 0.204857 0.295E-02 0.004359 0.467E-04 2713.8696 72 -193.535142 0.353E-03 0.204900 0.291E-02 0.004358 0.461E-04 2722.2923 73 -193.535134 0.349E-03 0.204795 0.287E-02 0.004358 0.454E-04 2728.3372 74 -193.535181 0.346E-03 0.205157 0.286E-02 0.004364 0.451E-04 2739.9327 76 -193.535210 0.343E-03 0.205430 0.282E-02 0.004367 0.447E-04 2758.4247 77 -193.535268 0.344E-03 0.205825 0.281E-02 0.004376 0.449E-04 2786.8885 78 -193.535324 0.344E-03 0.206199 0.280E-02 0.004384 0.451E-04 2789.6053 80 -193.535327 0.335E-03 0.206241 0.273E-02 0.004384 0.440E-04 2810.9026 81 -193.535296 0.333E-03 0.205995 0.271E-02 0.004380 0.436E-04 2820.4896 82 -193.535261 0.331E-03 0.205686 0.269E-02 0.004376 0.434E-04 2826.7372 83 -193.535234 0.328E-03 0.205459 0.267E-02 0.004373 0.430E-04 2833.3518 84 -193.535213 0.325E-03 0.205261 0.265E-02 0.004371 0.426E-04 2839.4893 85 -193.535206 0.321E-03 0.205188 0.262E-02 0.004371 0.421E-04 2856.5492 86 -193.535204 0.317E-03 0.205086 0.259E-02 0.004372 0.416E-04 2872.4732 87 -193.535163 0.316E-03 0.204780 0.258E-02 0.004366 0.415E-04 2885.8885 89 -193.535188 0.312E-03 0.204979 0.255E-02 0.004369 0.409E-04 2890.0794 90 -193.535164 0.310E-03 0.204790 0.253E-02 0.004366 0.405E-04 2900.6802 91 -193.535187 0.307E-03 0.205047 0.251E-02 0.004368 0.401E-04 2918.0955 92 -193.535315 0.330E-03 0.205992 0.266E-02 0.004385 0.435E-04 2924.5161 93 -193.535348 0.330E-03 0.206397 0.268E-02 0.004387 0.432E-04 2937.3628 96 -193.535375 0.325E-03 0.206677 0.265E-02 0.004389 0.425E-04 2953.4937 97 -193.535340 0.324E-03 0.206443 0.263E-02 0.004384 0.424E-04 2972.0158 98 -193.535333 0.320E-03 0.206415 0.261E-02 0.004382 0.420E-04 2973.3811 100 -193.535388 0.317E-03 0.206942 0.259E-02 0.004388 0.415E-04 2986.3966 103 -193.535411 0.308E-03 0.207149 0.251E-02 0.004391 0.404E-04 3009.7436 104 -193.535428 0.306E-03 0.207285 0.249E-02 0.004393 0.401E-04 3023.0231 105 -193.535400 0.304E-03 0.206986 0.248E-02 0.004391 0.398E-04 3035.9347 107 -193.535386 0.299E-03 0.206892 0.244E-02 0.004389 0.391E-04 3045.3710 109 -193.535382 0.294E-03 0.206853 0.240E-02 0.004388 0.385E-04 3051.8477 110 -193.535428 0.295E-03 0.207233 0.241E-02 0.004394 0.387E-04 3065.6268 111 -193.535445 0.293E-03 0.207379 0.239E-02 0.004396 0.384E-04 3079.0956 112 -193.535431 0.292E-03 0.207282 0.238E-02 0.004394 0.382E-04 3083.3261 113 -193.535421 0.289E-03 0.207218 0.236E-02 0.004392 0.379E-04 3094.7641 114 -193.535458 0.289E-03 0.207516 0.236E-02 0.004397 0.378E-04 3107.7164 115 -193.535445 0.287E-03 0.207419 0.234E-02 0.004395 0.375E-04 3118.3627 117 -193.535442 0.282E-03 0.207467 0.230E-02 0.004393 0.369E-04 3124.0866 118 -193.535447 0.280E-03 0.207511 0.228E-02 0.004394 0.366E-04 3127.3717 119 -193.535475 0.279E-03 0.207779 0.228E-02 0.004397 0.364E-04 3130.6392 120 -193.535477 0.276E-03 0.207747 0.226E-02 0.004398 0.361E-04 3146.3458 122 -193.535427 0.275E-03 0.207354 0.225E-02 0.004391 0.359E-04 3155.4627 123 -193.535420 0.273E-03 0.207236 0.223E-02 0.004391 0.356E-04 3167.1865 124 -193.535398 0.271E-03 0.207064 0.222E-02 0.004389 0.353E-04 3184.5044 125 -193.535423 0.270E-03 0.207261 0.221E-02 0.004392 0.352E-04 3197.2201 126 -193.535469 0.272E-03 0.207628 0.222E-02 0.004398 0.354E-04 3215.4678 128 -193.535520 0.270E-03 0.208009 0.221E-02 0.004405 0.352E-04 3233.6113 131 -193.535537 0.264E-03 0.208041 0.215E-02 0.004409 0.347E-04 3245.7889 133 -193.535569 0.263E-03 0.208319 0.214E-02 0.004413 0.344E-04 3257.5735 135 -193.535583 0.259E-03 0.208333 0.211E-02 0.004416 0.340E-04 3263.9870 136 -193.535573 0.257E-03 0.208248 0.210E-02 0.004415 0.337E-04 3275.6358 137 -193.535577 0.256E-03 0.208264 0.208E-02 0.004416 0.335E-04 3291.6558 138 -193.535570 0.252E-03 0.208193 0.206E-02 0.004416 0.331E-04 3294.1652 139 -193.535534 0.253E-03 0.207893 0.207E-02 0.004411 0.332E-04 3310.0284 141 -193.535533 0.250E-03 0.207897 0.204E-02 0.004411 0.329E-04 3312.0650 142 -193.535522 0.249E-03 0.207809 0.203E-02 0.004410 0.327E-04 3325.6357 143 -193.535520 0.247E-03 0.207789 0.201E-02 0.004409 0.324E-04 3331.5501 144 -193.535517 0.245E-03 0.207787 0.200E-02 0.004409 0.322E-04 3342.7078 146 -193.535552 0.244E-03 0.208059 0.198E-02 0.004413 0.320E-04 3358.5874 147 -193.535565 0.242E-03 0.208088 0.196E-02 0.004416 0.320E-04 3370.1462 148 -193.535572 0.240E-03 0.208226 0.195E-02 0.004416 0.317E-04 3377.3242 149 -193.535547 0.240E-03 0.207990 0.195E-02 0.004413 0.316E-04 3387.4132 150 -193.535530 0.239E-03 0.207839 0.195E-02 0.004411 0.315E-04 3393.8171 152 -193.535527 0.236E-03 0.207826 0.192E-02 0.004411 0.311E-04 3414.5000 153 -193.535506 0.236E-03 0.207662 0.192E-02 0.004408 0.310E-04 3426.9663 154 -193.535480 0.235E-03 0.207477 0.191E-02 0.004404 0.310E-04 3435.1341 155 -193.535498 0.234E-03 0.207575 0.190E-02 0.004407 0.310E-04 3441.7010 156 -193.535502 0.233E-03 0.207592 0.189E-02 0.004408 0.308E-04 3459.9537 157 -193.535518 0.232E-03 0.207751 0.189E-02 0.004410 0.306E-04 3467.5896 158 -193.535496 0.232E-03 0.207574 0.188E-02 0.004407 0.306E-04 3469.1149 159 -193.535501 0.230E-03 0.207606 0.187E-02 0.004408 0.304E-04 3476.9995 160 -193.535527 0.230E-03 0.207842 0.187E-02 0.004411 0.304E-04 3489.5931 163 -193.535560 0.229E-03 0.208101 0.186E-02 0.004415 0.302E-04 3509.4019 165 -193.535542 0.227E-03 0.207968 0.184E-02 0.004412 0.299E-04 3526.5579 168 -193.535525 0.226E-03 0.207842 0.183E-02 0.004410 0.298E-04 3537.1570 169 -193.535515 0.225E-03 0.207743 0.182E-02 0.004409 0.296E-04 3556.3728 171 -193.535566 0.226E-03 0.208185 0.184E-02 0.004415 0.296E-04 3573.9329 172 -193.535578 0.225E-03 0.208333 0.184E-02 0.004416 0.294E-04 3585.8981 174 -193.535610 0.223E-03 0.208581 0.182E-02 0.004420 0.292E-04 3590.6768 175 -193.535589 0.223E-03 0.208411 0.182E-02 0.004417 0.292E-04 3606.0828 176 -193.535596 0.222E-03 0.208462 0.181E-02 0.004418 0.290E-04 3613.9284 177 -193.535589 0.220E-03 0.208411 0.180E-02 0.004417 0.289E-04 3625.0517 180 -193.535579 0.217E-03 0.208300 0.178E-02 0.004417 0.285E-04 3628.5838 181 -193.535593 0.216E-03 0.208428 0.177E-02 0.004418 0.283E-04 3635.0177 182 -193.535583 0.215E-03 0.208361 0.176E-02 0.004417 0.282E-04 3654.9380 185 -193.535559 0.212E-03 0.208204 0.174E-02 0.004413 0.278E-04 3661.1593 187 -193.535548 0.211E-03 0.208141 0.172E-02 0.004411 0.276E-04 3671.7445 188 -193.535541 0.210E-03 0.208080 0.171E-02 0.004410 0.275E-04 3676.7204 189 -193.535526 0.209E-03 0.207921 0.171E-02 0.004409 0.274E-04 3683.2095 190 -193.535547 0.209E-03 0.208083 0.172E-02 0.004412 0.274E-04 3684.6952 191 -193.535548 0.208E-03 0.208112 0.171E-02 0.004412 0.273E-04 3704.4720 192 -193.535576 0.209E-03 0.208285 0.171E-02 0.004416 0.274E-04 3708.3927 193 -193.535593 0.209E-03 0.208424 0.170E-02 0.004418 0.274E-04 3727.9290 194 -193.535578 0.208E-03 0.208299 0.170E-02 0.004417 0.273E-04 3731.6326 197 -193.535606 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0.133E-04 5383.3222 731 -193.535338 0.101E-03 0.206248 0.818E-03 0.004388 0.133E-04 5388.3410 734 -193.535340 0.101E-03 0.206263 0.815E-03 0.004389 0.132E-04 5392.3433 735 -193.535335 0.101E-03 0.206222 0.815E-03 0.004388 0.132E-04 5400.5070 744 -193.535330 0.996E-04 0.206147 0.807E-03 0.004388 0.131E-04 5407.7019 745 -193.535323 0.997E-04 0.206087 0.808E-03 0.004387 0.131E-04 5410.8432 747 -193.535321 0.995E-04 0.206066 0.806E-03 0.004387 0.131E-04 5418.5120 756 -193.535318 0.988E-04 0.206034 0.800E-03 0.004387 0.130E-04 5427.1959 760 -193.535311 0.984E-04 0.205977 0.797E-03 0.004386 0.129E-04 5429.8063 764 -193.535311 0.981E-04 0.205978 0.795E-03 0.004386 0.129E-04 5436.5519 767 -193.535311 0.979E-04 0.205975 0.793E-03 0.004386 0.129E-04 5439.5670 768 -193.535313 0.978E-04 0.205990 0.792E-03 0.004386 0.128E-04 5443.3616 770 -193.535316 0.976E-04 0.206030 0.791E-03 0.004386 0.128E-04 5447.5571 775 -193.535322 0.972E-04 0.206093 0.788E-03 0.004387 0.128E-04 5458.0767 783 -193.535330 0.965E-04 0.206153 0.783E-03 0.004388 0.127E-04 5469.1440 790 -193.535339 0.962E-04 0.206220 0.780E-03 0.004389 0.126E-04 5480.0408 796 -193.535334 0.960E-04 0.206159 0.779E-03 0.004389 0.126E-04 5484.1689 798 -193.535335 0.957E-04 0.206172 0.777E-03 0.004389 0.126E-04 5486.4881 799 -193.535340 0.957E-04 0.206204 0.776E-03 0.004390 0.126E-04 5488.8306 800 -193.535342 0.956E-04 0.206222 0.776E-03 0.004390 0.126E-04 5491.6573 801 -193.535343 0.955E-04 0.206233 0.775E-03 0.004390 0.125E-04 5494.1968 807 -193.535357 0.952E-04 0.206342 0.772E-03 0.004392 0.125E-04 5501.8161 809 -193.535356 0.950E-04 0.206353 0.770E-03 0.004391 0.125E-04 5506.7482 819 -193.535359 0.941E-04 0.206375 0.763E-03 0.004392 0.124E-04 5515.6656 826 -193.535355 0.935E-04 0.206348 0.758E-03 0.004391 0.123E-04 5524.2920 828 -193.535363 0.936E-04 0.206406 0.758E-03 0.004392 0.123E-04 5526.1040 831 -193.535359 0.933E-04 0.206376 0.756E-03 0.004392 0.123E-04 5531.9320 832 -193.535361 0.932E-04 0.206380 0.755E-03 0.004392 0.123E-04 5533.7195 833 -193.535365 0.932E-04 0.206414 0.755E-03 0.004393 0.123E-04 5536.5585 835 -193.535364 0.930E-04 0.206401 0.753E-03 0.004392 0.122E-04 5541.2948 843 -193.535359 0.924E-04 0.206376 0.747E-03 0.004392 0.122E-04 5549.0009 846 -193.535352 0.922E-04 0.206308 0.746E-03 0.004391 0.121E-04 5558.6394 854 -193.535366 0.915E-04 0.206401 0.741E-03 0.004393 0.120E-04 5567.2161 862 -193.535362 0.910E-04 0.206381 0.737E-03 0.004392 0.120E-04 5575.8066 866 -193.535357 0.907E-04 0.206343 0.734E-03 0.004392 0.119E-04 5578.8660 870 -193.535360 0.905E-04 0.206369 0.733E-03 0.004392 0.119E-04 5581.6185 871 -193.535358 0.904E-04 0.206354 0.732E-03 0.004392 0.119E-04 5589.3653 881 -193.535369 0.896E-04 0.206434 0.726E-03 0.004393 0.118E-04 5596.4580 887 -193.535368 0.892E-04 0.206423 0.722E-03 0.004393 0.118E-04 5606.4893 891 -193.535357 0.890E-04 0.206344 0.720E-03 0.004392 0.117E-04 5613.3565 895 -193.535354 0.887E-04 0.206304 0.718E-03 0.004392 0.117E-04 5619.5029 896 -193.535354 0.886E-04 0.206303 0.717E-03 0.004392 0.117E-04 5631.9957 903 -193.535356 0.880E-04 0.206334 0.713E-03 0.004392 0.116E-04 5633.4966 904 -193.535350 0.881E-04 0.206288 0.713E-03 0.004391 0.116E-04 5646.1545 919 -193.535332 0.874E-04 0.206159 0.708E-03 0.004388 0.115E-04 5654.7406 923 -193.535337 0.872E-04 0.206184 0.706E-03 0.004389 0.115E-04 5662.2360 929 -193.535338 0.869E-04 0.206204 0.703E-03 0.004389 0.115E-04 5666.6527 933 -193.535347 0.868E-04 0.206273 0.703E-03 0.004390 0.114E-04 5676.6741 936 -193.535353 0.864E-04 0.206315 0.700E-03 0.004391 0.114E-04 5677.8304 937 -193.535358 0.865E-04 0.206361 0.701E-03 0.004392 0.114E-04 5679.1873 938 -193.535355 0.865E-04 0.206330 0.701E-03 0.004391 0.114E-04 5681.4194 941 -193.535348 0.864E-04 0.206270 0.700E-03 0.004391 0.114E-04 5685.7871 946 -193.535339 0.861E-04 0.206204 0.697E-03 0.004390 0.113E-04 5690.9877 947 -193.535344 0.861E-04 0.206244 0.697E-03 0.004390 0.113E-04 5694.0776 954 -193.535327 0.860E-04 0.206097 0.697E-03 0.004388 0.113E-04 5701.7144 959 -193.535336 0.858E-04 0.206175 0.695E-03 0.004389 0.113E-04 5710.0275 962 -193.535338 0.856E-04 0.206196 0.694E-03 0.004389 0.113E-04 5716.5865 967 -193.535337 0.852E-04 0.206196 0.691E-03 0.004389 0.112E-04 5719.7882 969 -193.535335 0.850E-04 0.206185 0.689E-03 0.004389 0.112E-04 5723.5585 970 -193.535333 0.850E-04 0.206167 0.689E-03 0.004388 0.112E-04 5725.3426 971 -193.535331 0.849E-04 0.206154 0.688E-03 0.004388 0.112E-04 5726.6711 973 -193.535332 0.849E-04 0.206149 0.688E-03 0.004388 0.112E-04 5728.6176 977 -193.535335 0.846E-04 0.206177 0.686E-03 0.004389 0.111E-04 5732.9548 981 -193.535334 0.844E-04 0.206183 0.684E-03 0.004388 0.111E-04 5751.1004 997 -193.535345 0.839E-04 0.206266 0.679E-03 0.004390 0.110E-04 5757.5114 1003 -193.535343 0.838E-04 0.206246 0.678E-03 0.004390 0.110E-04 5764.4505 1005 -193.535343 0.836E-04 0.206241 0.677E-03 0.004390 0.110E-04 5767.6286 1010 -193.535333 0.835E-04 0.206158 0.676E-03 0.004389 0.110E-04 5771.1534 1012 -193.535333 0.834E-04 0.206149 0.675E-03 0.004389 0.110E-04 5773.0649 1014 -193.535335 0.832E-04 0.206166 0.674E-03 0.004389 0.110E-04 5775.0073 1019 -193.535338 0.829E-04 0.206188 0.671E-03 0.004389 0.109E-04 5786.4601 1027 -193.535341 0.825E-04 0.206214 0.668E-03 0.004390 0.109E-04 5789.6056 1034 -193.535333 0.823E-04 0.206157 0.666E-03 0.004388 0.108E-04 5796.8600 1036 -193.535337 0.823E-04 0.206184 0.665E-03 0.004389 0.108E-04 5799.0515 1042 -193.535340 0.815E-04 0.206217 0.660E-03 0.004389 0.107E-04 5804.6423 1048 -193.535331 0.811E-04 0.206163 0.657E-03 0.004388 0.107E-04 5817.3692 1054 -193.535338 0.809E-04 0.206218 0.655E-03 0.004389 0.106E-04 5822.9118 1068 -193.535342 0.803E-04 0.206265 0.650E-03 0.004389 0.106E-04 5831.8731 1070 -193.535338 0.803E-04 0.206230 0.650E-03 0.004389 0.106E-04 5837.5541 1076 -193.535340 0.799E-04 0.206248 0.646E-03 0.004389 0.105E-04 5846.1161 1082 -193.535336 0.797E-04 0.206220 0.645E-03 0.004388 0.105E-04 5853.6206 1092 -193.535337 0.794E-04 0.206201 0.643E-03 0.004389 0.104E-04 5862.6323 1094 -193.535335 0.793E-04 0.206181 0.642E-03 0.004389 0.104E-04 5866.6239 1096 -193.535330 0.793E-04 0.206146 0.641E-03 0.004388 0.104E-04 5872.1617 1098 -193.535330 0.791E-04 0.206148 0.640E-03 0.004388 0.104E-04 5877.4361 1108 -193.535329 0.788E-04 0.206133 0.638E-03 0.004388 0.104E-04 5879.0915 1112 -193.535328 0.786E-04 0.206117 0.636E-03 0.004388 0.103E-04 5884.5097 1121 -193.535337 0.781E-04 0.206183 0.632E-03 0.004389 0.103E-04 5894.8568 1127 -193.535335 0.777E-04 0.206175 0.629E-03 0.004389 0.102E-04 5901.4765 1136 -193.535336 0.776E-04 0.206167 0.628E-03 0.004389 0.102E-04 5911.7298 1140 -193.535340 0.776E-04 0.206198 0.628E-03 0.004390 0.102E-04 5918.2949 1144 -193.535340 0.774E-04 0.206201 0.626E-03 0.004390 0.102E-04 5922.7415 1152 -193.535345 0.763E-04 0.206223 0.619E-03 0.004391 0.100E-04 5926.1779 1157 -193.535337 0.761E-04 0.206160 0.617E-03 0.004390 0.100E-04 5934.7691 1166 -193.535335 0.758E-04 0.206140 0.614E-03 0.004389 0.997E-05 5943.7931 1173 -193.535332 0.757E-04 0.206123 0.613E-03 0.004389 0.996E-05 5948.6167 1185 -193.535339 0.754E-04 0.206176 0.610E-03 0.004390 0.992E-05 5959.6948 1189 -193.535339 0.752E-04 0.206181 0.609E-03 0.004390 0.989E-05 5964.4186 1190 -193.535342 0.751E-04 0.206194 0.608E-03 0.004390 0.989E-05 5968.1006 1192 -193.535337 0.751E-04 0.206146 0.608E-03 0.004390 0.989E-05 5971.2127 1194 -193.535332 0.751E-04 0.206111 0.608E-03 0.004389 0.988E-05 5975.2122 1206 -193.535333 0.745E-04 0.206119 0.603E-03 0.004389 0.980E-05 5982.7608 1215 -193.535343 0.742E-04 0.206203 0.601E-03 0.004390 0.977E-05 5989.1195 1216 -193.535342 0.741E-04 0.206197 0.600E-03 0.004390 0.976E-05 5992.0877 1222 -193.535342 0.739E-04 0.206200 0.599E-03 0.004390 0.973E-05 5996.3311 1233 -193.535334 0.736E-04 0.206150 0.596E-03 0.004389 0.968E-05 6005.7298 1238 -193.535339 0.734E-04 0.206192 0.595E-03 0.004390 0.966E-05 6011.0054 1242 -193.535342 0.735E-04 0.206225 0.596E-03 0.004390 0.966E-05 6024.3927 1258 -193.535339 0.730E-04 0.206208 0.592E-03 0.004389 0.960E-05 6029.6956 1265 -193.535341 0.727E-04 0.206227 0.589E-03 0.004390 0.955E-05 6036.1400 1269 -193.535339 0.725E-04 0.206216 0.588E-03 0.004389 0.953E-05 6038.5332 1273 -193.535335 0.724E-04 0.206184 0.587E-03 0.004389 0.952E-05 6043.4418 1282 -193.535336 0.721E-04 0.206195 0.585E-03 0.004389 0.947E-05 6052.2715 1288 -193.535334 0.719E-04 0.206166 0.583E-03 0.004389 0.944E-05 6059.1644 1295 -193.535335 0.717E-04 0.206186 0.581E-03 0.004389 0.941E-05 6068.8219 1302 -193.535335 0.714E-04 0.206182 0.579E-03 0.004389 0.938E-05 6070.1514 1304 -193.535334 0.713E-04 0.206178 0.579E-03 0.004389 0.936E-05 6079.5356 1318 -193.535340 0.709E-04 0.206221 0.575E-03 0.004389 0.932E-05 6086.1257 1327 -193.535339 0.706E-04 0.206215 0.572E-03 0.004389 0.927E-05 6091.3082 1337 -193.535336 0.702E-04 0.206200 0.570E-03 0.004389 0.923E-05 6103.7412 1346 -193.535333 0.699E-04 0.206180 0.568E-03 0.004388 0.918E-05 6105.1869 1354 -193.535331 0.696E-04 0.206158 0.565E-03 0.004388 0.914E-05 6119.5458 1369 -193.535334 0.691E-04 0.206183 0.561E-03 0.004388 0.907E-05 6125.9289 1370 -193.535335 0.691E-04 0.206195 0.561E-03 0.004389 0.907E-05 6137.9427 1383 -193.535329 0.687E-04 0.206144 0.558E-03 0.004388 0.902E-05 6145.2777 1398 -193.535347 0.685E-04 0.206300 0.557E-03 0.004390 0.898E-05 6149.8438 1399 -193.535348 0.684E-04 0.206311 0.556E-03 0.004390 0.898E-05 6159.8345 1411 -193.535342 0.682E-04 0.206265 0.554E-03 0.004389 0.894E-05 6161.1075 1413 -193.535342 0.681E-04 0.206258 0.554E-03 0.004389 0.893E-05 6166.0332 1416 -193.535344 0.680E-04 0.206276 0.553E-03 0.004390 0.892E-05 6170.8885 1429 -193.535346 0.676E-04 0.206292 0.550E-03 0.004390 0.887E-05 6174.6740 1440 -193.535357 0.672E-04 0.206374 0.546E-03 0.004391 0.880E-05 6180.3379 1446 -193.535355 0.670E-04 0.206355 0.545E-03 0.004391 0.878E-05 6187.0516 1465 -193.535348 0.665E-04 0.206310 0.541E-03 0.004390 0.872E-05 6197.7759 1503 -193.535339 0.659E-04 0.206233 0.536E-03 0.004389 0.863E-05 6206.4947 1506 -193.535334 0.658E-04 0.206194 0.535E-03 0.004388 0.862E-05 6211.0604 1534 -193.535336 0.654E-04 0.206211 0.532E-03 0.004389 0.856E-05 6216.0854 1535 -193.535336 0.653E-04 0.206208 0.532E-03 0.004389 0.855E-05 6218.0173 1561 -193.535327 0.648E-04 0.206130 0.527E-03 0.004388 0.847E-05 6224.1827 1582 -193.535322 0.642E-04 0.206080 0.522E-03 0.004387 0.839E-05 6234.1364 1606 -193.535335 0.624E-04 0.206193 0.510E-03 0.004389 0.815E-05 6240.2755 1612 -193.535332 0.623E-04 0.206176 0.509E-03 0.004388 0.813E-05 6247.1769 1635 -193.535332 0.620E-04 0.206168 0.506E-03 0.004388 0.810E-05 6252.0667 1648 -193.535333 0.618E-04 0.206182 0.505E-03 0.004388 0.806E-05 6255.5636 1652 -193.535329 0.617E-04 0.206149 0.504E-03 0.004388 0.804E-05 6263.5939 1688 -193.535318 0.609E-04 0.206060 0.498E-03 0.004386 0.793E-05 6277.8543 1715 -193.535318 0.604E-04 0.206060 0.494E-03 0.004386 0.789E-05 6282.4098 1731 -193.535320 0.601E-04 0.206091 0.491E-03 0.004387 0.785E-05 6283.5290 1751 -193.535322 0.596E-04 0.206107 0.487E-03 0.004387 0.778E-05 6292.3156 1766 -193.535322 0.592E-04 0.206110 0.484E-03 0.004387 0.773E-05 6300.1964 1789 -193.535317 0.587E-04 0.206070 0.479E-03 0.004386 0.766E-05 6308.1933 1791 -193.535317 0.586E-04 0.206069 0.479E-03 0.004386 0.766E-05 6310.6839 1792 -193.535316 0.586E-04 0.206060 0.479E-03 0.004386 0.765E-05 6330.7976 1896 -193.535328 0.557E-04 0.206161 0.457E-03 0.004388 0.725E-05 6333.2651 1901 -193.535324 0.556E-04 0.206130 0.456E-03 0.004387 0.724E-05 6334.3845 1909 -193.535318 0.555E-04 0.206090 0.455E-03 0.004386 0.722E-05 6335.4738 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.385166947283629E-003 ------- .. >>>>> [ RES MEM : 8.805683 GB ] [ VIRT MEM : 19.691418 GB ] <<<<< .. .. >>>>> [ WALL TIME: 177292.968351 s ] [ CPU TIME: 6981671.785773 s ] <<<<< .. * Number of generators 10485740 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 8.809177 GB ] [ VIRT MEM : 19.695324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 177293.213974 s ] [ CPU TIME: 6981672.030370 s ] <<<<< .. * Number of selectors 10485740 * pt2_n_tasks_max 638 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9598478364651345 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.50599603 # PT2 -0.02931304 0.00005499 # rPT2 -0.02918505 0.00005475 # # E+PT2 -193.53530907 0.00005499 # E+rPT2 -193.53518109 0.00005475 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 2.219367291427368E-003 E = -193.505996032541 Variance = 0.206017279608638 +/- 4.511525901605759E-004 PT norm = 6.622059307559568E-002 +/- 5.401987758095434E-005 PT2 = -2.931303515370626E-002 +/- 5.498818210130304E-005 rPT2 = -2.918505382033862E-002 +/- 5.474810253165473E-005 E+PT2 = -193.535309067695 +/- 5.498818210130304E-005 E+rPT2 = -193.535181086362 +/- 5.474810253165473E-005 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.049185981775 Vee = 219.221193577445 Vecp = 0.000000000000000E+000 T = 193.431980394746 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0345 -193.54717608 -0.0402 -193.54780244 -0.0467 -193.54764500 -0.0541 -193.54692136 -0.0621 -193.54673793 -0.0712 -193.54676437 -0.0829 -193.54612209 =========== =================== * Number of unique alpha determinants 1036269 * Number of unique beta determinants 1036075 .. >>>>> [ RES MEM : 12.666489 GB ] [ VIRT MEM : 23.242580 GB ] <<<<< .. .. >>>>> [ WALL TIME: 177698.799334 s ] [ CPU TIME: 6985555.280978 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20971520 * Number of threads for diagonalization 128 * Memory(Gb) 34.81445118039846 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.5059960325 0.002219 0.105E-02 1 -193.5124531711 0.001892 0.724E-04 2 -193.5125826072 0.001907 0.439E-05 3 -193.5125986511 0.001922 0.949E-06 4 -193.5126024008 0.001923 0.249E-06 5 -193.5126033045 0.001920 0.581E-07 6 -193.5126035220 0.001920 0.136E-07 7 -193.5126035745 0.001921 0.332E-08 8 -193.5126035863 0.001921 0.770E-09 9 -193.5126035890 0.001921 0.166E-09 10 -193.5126035896 0.001921 0.344E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 34.560501 GB ] [ VIRT MEM : 48.869549 GB ] <<<<< .. .. >>>>> [ WALL TIME: 181441.152472 s ] [ CPU TIME: 6999873.368180 s ] <<<<< .. .. >>>>> [ RES MEM : 12.529263 GB ] [ VIRT MEM : 23.085838 GB ] <<<<< .. .. >>>>> [ WALL TIME: 181443.423127 s ] [ CPU TIME: 6999875.625558 s ] <<<<< .. * Energy of state 1 -193.5126035896181 * S^2 of state 1 0.1921407534418516E-02 * Saved determinants 20971520 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 12.521225 GB ] [ VIRT MEM : 23.085838 GB ] <<<<< .. .. >>>>> [ WALL TIME: 181580.064400 s ] [ CPU TIME: 7000871.165621 s ] <<<<< .. * Number of generators 20971461 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 13.004932 GB ] [ VIRT MEM : 23.761166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 181591.971785 s ] [ CPU TIME: 7001127.510954 s ] <<<<< .. * Number of selectors 20971461 * pt2_n_tasks_max 638 * PT2 Energy denominator -193.5126035896181 .. >>>>> [ RES MEM : 16.696156 GB ] [ VIRT MEM : 27.438766 GB ] <<<<< .. .. >>>>> [ WALL TIME: 181606.245036 s ] [ CPU TIME: 7002279.486224 s ] <<<<< .. * Number of generators 20971461 * Number of comb teeth 100 .. >>>>> [ RES MEM : 16.696156 GB ] [ VIRT MEM : 27.438766 GB ] <<<<< .. .. >>>>> [ WALL TIME: 181606.661890 s ] [ CPU TIME: 7002279.902972 s ] <<<<< .. * Number of selectors 20971461 * pt2_n_tasks_max 638 * Number of tasks 21418881 * Number of fragmented tasks 9754 * Number of threads for PT2 128 * Memory (Gb) 43.89160665672272 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.537301 0.818E-03 0.181504 0.643E-02 0.003560 0.131E-03 1505.6145 4 -193.536919 0.691E-03 0.177815 0.592E-02 0.003525 0.954E-04 1796.7111 5 -193.537089 0.551E-03 0.178398 0.451E-02 0.003558 0.796E-04 2038.6304 6 -193.537288 0.490E-03 0.179332 0.376E-02 0.003590 0.726E-04 2283.8745 7 -193.536677 0.760E-03 0.174407 0.604E-02 0.003508 0.105E-03 2417.3295 8 -193.536554 0.667E-03 0.173401 0.530E-02 0.003491 0.920E-04 2639.2910 9 -193.537262 0.937E-03 0.178420 0.696E-02 0.003593 0.133E-03 2863.9955 10 -193.537664 0.931E-03 0.181889 0.717E-02 0.003638 0.127E-03 2875.4857 11 -193.537753 0.845E-03 0.183042 0.657E-02 0.003642 0.115E-03 2916.1321 12 -193.537555 0.794E-03 0.181671 0.614E-02 0.003612 0.108E-03 3010.6812 13 -193.537895 0.807E-03 0.183770 0.602E-02 0.003668 0.114E-03 3057.5160 14 -193.537608 0.801E-03 0.181454 0.605E-02 0.003630 0.112E-03 3196.0110 15 -193.537266 0.821E-03 0.178918 0.617E-02 0.003581 0.116E-03 3294.5726 16 -193.537237 0.767E-03 0.178471 0.577E-02 0.003582 0.108E-03 3309.9577 17 -193.537436 0.747E-03 0.179897 0.561E-02 0.003609 0.105E-03 3340.8335 18 -193.537483 0.706E-03 0.180540 0.532E-02 0.003611 0.989E-04 3406.0597 19 -193.537500 0.667E-03 0.180642 0.503E-02 0.003613 0.936E-04 3538.1887 20 -193.537331 0.656E-03 0.179188 0.499E-02 0.003593 0.911E-04 3690.0137 21 -193.537294 0.624E-03 0.178794 0.476E-02 0.003589 0.866E-04 3719.9171 22 -193.537161 0.610E-03 0.177933 0.462E-02 0.003568 0.853E-04 3743.9794 23 -193.537109 0.585E-03 0.177399 0.444E-02 0.003563 0.815E-04 3779.3251 24 -193.536936 0.586E-03 0.176053 0.446E-02 0.003540 0.815E-04 3849.0722 25 -193.536907 0.563E-03 0.175848 0.429E-02 0.003536 0.783E-04 3879.1587 26 -193.537012 0.551E-03 0.176940 0.426E-02 0.003546 0.759E-04 3914.2451 27 -193.536926 0.537E-03 0.176045 0.420E-02 0.003538 0.734E-04 4033.3435 28 -193.536899 0.518E-03 0.175764 0.405E-02 0.003535 0.708E-04 4121.3178 29 -193.536934 0.501E-03 0.176436 0.397E-02 0.003533 0.683E-04 4185.9004 30 -193.536942 0.484E-03 0.176387 0.383E-02 0.003536 0.661E-04 4302.6976 31 -193.536996 0.470E-03 0.176837 0.373E-02 0.003543 0.637E-04 4322.7948 32 -193.536934 0.459E-03 0.176479 0.362E-02 0.003532 0.627E-04 4426.4483 33 -193.536896 0.446E-03 0.176264 0.352E-02 0.003526 0.610E-04 4443.7091 34 -193.536983 0.441E-03 0.177305 0.357E-02 0.003532 0.593E-04 4506.4682 35 -193.536963 0.428E-03 0.176948 0.348E-02 0.003533 0.575E-04 4556.4359 36 -193.536971 0.417E-03 0.176877 0.339E-02 0.003536 0.561E-04 4593.4267 37 -193.536960 0.405E-03 0.176778 0.330E-02 0.003535 0.546E-04 4637.2569 38 -193.536855 0.409E-03 0.175926 0.332E-02 0.003522 0.550E-04 4639.5748 39 -193.536723 0.420E-03 0.174971 0.337E-02 0.003503 0.569E-04 4680.7005 40 -193.536692 0.411E-03 0.174709 0.330E-02 0.003499 0.556E-04 4717.0586 41 -193.536700 0.400E-03 0.174928 0.322E-02 0.003497 0.541E-04 4782.6667 42 -193.536793 0.402E-03 0.175772 0.326E-02 0.003507 0.537E-04 4816.2426 43 -193.536793 0.392E-03 0.175704 0.318E-02 0.003508 0.525E-04 4869.4898 44 -193.536744 0.386E-03 0.175209 0.315E-02 0.003503 0.515E-04 4902.7232 45 -193.536705 0.379E-03 0.174815 0.310E-02 0.003499 0.502E-04 4946.9417 47 -193.536887 0.388E-03 0.176328 0.319E-02 0.003522 0.510E-04 4978.6342 48 -193.536970 0.389E-03 0.176994 0.319E-02 0.003533 0.511E-04 5011.2200 49 -193.536925 0.384E-03 0.176611 0.315E-02 0.003527 0.504E-04 5038.3924 50 -193.536960 0.377E-03 0.176970 0.310E-02 0.003531 0.494E-04 5071.6566 51 -193.536986 0.371E-03 0.177128 0.304E-02 0.003535 0.486E-04 5101.6710 52 -193.537052 0.370E-03 0.177681 0.304E-02 0.003543 0.483E-04 5118.6027 53 -193.537009 0.365E-03 0.177236 0.301E-02 0.003539 0.474E-04 5130.7463 54 -193.536953 0.363E-03 0.176811 0.299E-02 0.003531 0.472E-04 5161.1519 55 -193.536974 0.356E-03 0.177017 0.294E-02 0.003534 0.464E-04 5192.4138 57 -193.537083 0.354E-03 0.177931 0.292E-02 0.003547 0.459E-04 5201.0799 58 -193.537133 0.352E-03 0.178279 0.290E-02 0.003554 0.457E-04 5221.3751 60 -193.537161 0.340E-03 0.178449 0.280E-02 0.003559 0.442E-04 5251.3698 62 -193.537230 0.333E-03 0.178989 0.274E-02 0.003568 0.433E-04 5296.5253 63 -193.537271 0.330E-03 0.179292 0.271E-02 0.003573 0.429E-04 5313.7949 64 -193.537195 0.334E-03 0.178631 0.275E-02 0.003564 0.433E-04 5333.1547 65 -193.537217 0.329E-03 0.178758 0.271E-02 0.003568 0.428E-04 5342.2546 68 -193.537230 0.323E-03 0.178848 0.266E-02 0.003570 0.418E-04 5376.0353 69 -193.537280 0.322E-03 0.179176 0.264E-02 0.003577 0.418E-04 5404.5346 71 -193.537291 0.318E-03 0.179143 0.260E-02 0.003580 0.416E-04 5431.2885 73 -193.537325 0.310E-03 0.179312 0.253E-02 0.003586 0.406E-04 5469.0295 74 -193.537324 0.306E-03 0.179279 0.249E-02 0.003586 0.400E-04 5493.9649 76 -193.537245 0.303E-03 0.178726 0.246E-02 0.003575 0.398E-04 5520.3016 77 -193.537223 0.300E-03 0.178528 0.243E-02 0.003572 0.393E-04 5568.2922 78 -193.537250 0.297E-03 0.178800 0.242E-02 0.003574 0.389E-04 5583.4141 80 -193.537338 0.298E-03 0.179609 0.246E-02 0.003585 0.388E-04 5610.5971 81 -193.537364 0.296E-03 0.179795 0.243E-02 0.003588 0.385E-04 5614.3089 82 -193.537352 0.292E-03 0.179708 0.240E-02 0.003587 0.381E-04 5659.9482 84 -193.537338 0.286E-03 0.179535 0.235E-02 0.003586 0.372E-04 5674.2224 85 -193.537320 0.283E-03 0.179428 0.233E-02 0.003583 0.368E-04 5699.1823 86 -193.537341 0.282E-03 0.179612 0.232E-02 0.003586 0.366E-04 5730.9488 87 -193.537342 0.278E-03 0.179590 0.229E-02 0.003587 0.362E-04 5762.0188 89 -193.537311 0.273E-03 0.179281 0.226E-02 0.003584 0.355E-04 5783.1653 90 -193.537296 0.271E-03 0.179117 0.224E-02 0.003583 0.351E-04 5790.4340 91 -193.537322 0.269E-03 0.179292 0.222E-02 0.003587 0.349E-04 5821.1366 92 -193.537323 0.266E-03 0.179311 0.220E-02 0.003587 0.346E-04 5842.2822 93 -193.537321 0.263E-03 0.179293 0.217E-02 0.003586 0.343E-04 5852.2635 95 -193.537278 0.261E-03 0.178967 0.214E-02 0.003581 0.339E-04 5873.3094 96 -193.537264 0.258E-03 0.178935 0.212E-02 0.003578 0.337E-04 5880.1603 97 -193.537248 0.256E-03 0.178749 0.211E-02 0.003577 0.333E-04 5935.8383 100 -193.537241 0.255E-03 0.178776 0.210E-02 0.003575 0.331E-04 5943.4270 101 -193.537218 0.253E-03 0.178588 0.209E-02 0.003571 0.329E-04 5963.2163 102 -193.537248 0.253E-03 0.178822 0.208E-02 0.003575 0.328E-04 5968.6095 104 -193.537333 0.257E-03 0.179473 0.212E-02 0.003587 0.333E-04 6024.5864 105 -193.537313 0.255E-03 0.179307 0.210E-02 0.003584 0.331E-04 6052.8674 106 -193.537333 0.253E-03 0.179500 0.209E-02 0.003586 0.327E-04 6059.8137 110 -193.537326 0.247E-03 0.179312 0.203E-02 0.003587 0.322E-04 6100.1551 111 -193.537330 0.245E-03 0.179269 0.201E-02 0.003589 0.319E-04 6125.9776 113 -193.537371 0.244E-03 0.179608 0.201E-02 0.003594 0.318E-04 6151.9357 114 -193.537363 0.242E-03 0.179582 0.199E-02 0.003593 0.316E-04 6178.2063 115 -193.537363 0.240E-03 0.179616 0.197E-02 0.003592 0.313E-04 6196.3433 117 -193.537432 0.243E-03 0.180161 0.200E-02 0.003601 0.316E-04 6206.3872 118 -193.537402 0.243E-03 0.179888 0.200E-02 0.003598 0.315E-04 6215.1006 120 -193.537401 0.241E-03 0.179807 0.198E-02 0.003599 0.313E-04 6242.9555 122 -193.537374 0.239E-03 0.179542 0.197E-02 0.003596 0.309E-04 6284.1831 123 -193.537346 0.239E-03 0.179329 0.197E-02 0.003592 0.309E-04 6305.0280 124 -193.537315 0.239E-03 0.179053 0.197E-02 0.003589 0.309E-04 6333.8645 125 -193.537286 0.238E-03 0.178821 0.197E-02 0.003585 0.309E-04 6358.4610 126 -193.537295 0.237E-03 0.178841 0.195E-02 0.003587 0.307E-04 6386.3079 127 -193.537276 0.236E-03 0.178673 0.194E-02 0.003584 0.305E-04 6393.6255 128 -193.537286 0.234E-03 0.178809 0.193E-02 0.003585 0.303E-04 6420.2687 129 -193.537288 0.232E-03 0.178869 0.192E-02 0.003584 0.301E-04 6421.5899 131 -193.537302 0.230E-03 0.179014 0.190E-02 0.003586 0.297E-04 6446.6273 132 -193.537280 0.229E-03 0.178816 0.190E-02 0.003583 0.296E-04 6455.9506 133 -193.537280 0.227E-03 0.178809 0.188E-02 0.003583 0.293E-04 6459.5835 134 -193.537252 0.227E-03 0.178568 0.188E-02 0.003580 0.293E-04 6482.7276 136 -193.537225 0.226E-03 0.178332 0.188E-02 0.003576 0.291E-04 6511.0452 137 -193.537228 0.225E-03 0.178306 0.186E-02 0.003578 0.289E-04 6554.5934 138 -193.537230 0.223E-03 0.178380 0.186E-02 0.003577 0.288E-04 6578.8034 142 -193.537282 0.220E-03 0.178730 0.182E-02 0.003585 0.284E-04 6601.6667 143 -193.537289 0.218E-03 0.178796 0.181E-02 0.003586 0.282E-04 6623.1439 144 -193.537271 0.218E-03 0.178621 0.181E-02 0.003584 0.281E-04 6645.1625 145 -193.537283 0.216E-03 0.178729 0.180E-02 0.003586 0.279E-04 6647.4242 146 -193.537286 0.215E-03 0.178764 0.179E-02 0.003586 0.277E-04 6661.4680 147 -193.537299 0.214E-03 0.178867 0.177E-02 0.003587 0.275E-04 6700.9869 149 -193.537319 0.211E-03 0.179087 0.176E-02 0.003589 0.272E-04 6714.1247 150 -193.537308 0.210E-03 0.178987 0.175E-02 0.003588 0.270E-04 6728.0715 151 -193.537296 0.209E-03 0.178870 0.174E-02 0.003587 0.269E-04 6743.1807 152 -193.537318 0.209E-03 0.179121 0.175E-02 0.003589 0.268E-04 6766.8812 153 -193.537371 0.214E-03 0.179548 0.179E-02 0.003595 0.274E-04 6791.8489 154 -193.537387 0.213E-03 0.179649 0.178E-02 0.003598 0.273E-04 6821.5121 155 -193.537402 0.213E-03 0.179786 0.178E-02 0.003599 0.272E-04 6840.8711 156 -193.537407 0.212E-03 0.179803 0.177E-02 0.003600 0.271E-04 6855.7641 157 -193.537399 0.210E-03 0.179779 0.176E-02 0.003599 0.270E-04 6871.2786 158 -193.537398 0.209E-03 0.179772 0.175E-02 0.003598 0.268E-04 6880.5187 159 -193.537428 0.210E-03 0.179997 0.175E-02 0.003603 0.269E-04 6892.4951 160 -193.537405 0.210E-03 0.179825 0.175E-02 0.003599 0.270E-04 6916.4380 161 -193.537403 0.209E-03 0.179819 0.174E-02 0.003599 0.268E-04 6919.0079 162 -193.537392 0.208E-03 0.179728 0.173E-02 0.003598 0.267E-04 6931.2623 163 -193.537391 0.207E-03 0.179688 0.172E-02 0.003598 0.266E-04 6943.4516 165 -193.537407 0.204E-03 0.179733 0.170E-02 0.003601 0.264E-04 6991.2200 168 -193.537408 0.201E-03 0.179737 0.167E-02 0.003601 0.259E-04 7011.6925 169 -193.537396 0.200E-03 0.179647 0.166E-02 0.003600 0.258E-04 7032.2133 170 -193.537387 0.199E-03 0.179605 0.165E-02 0.003598 0.257E-04 7058.1652 172 -193.537382 0.198E-03 0.179563 0.164E-02 0.003598 0.255E-04 7102.5757 174 -193.537407 0.197E-03 0.179772 0.164E-02 0.003601 0.254E-04 7120.1172 175 -193.537404 0.196E-03 0.179730 0.163E-02 0.003601 0.253E-04 7147.7461 177 -193.537396 0.194E-03 0.179670 0.161E-02 0.003599 0.250E-04 7170.1337 179 -193.537412 0.193E-03 0.179776 0.160E-02 0.003602 0.249E-04 7181.4934 180 -193.537398 0.193E-03 0.179674 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0.600E-03 0.003579 0.925E-05 11885.9828 1258 -193.537239 0.716E-04 0.178357 0.597E-03 0.003580 0.922E-05 11906.3004 1260 -193.537236 0.716E-04 0.178331 0.596E-03 0.003580 0.921E-05 11907.3388 1264 -193.537227 0.715E-04 0.178265 0.595E-03 0.003578 0.920E-05 11919.0568 1267 -193.537223 0.714E-04 0.178237 0.594E-03 0.003578 0.918E-05 11920.1566 1270 -193.537223 0.712E-04 0.178241 0.593E-03 0.003578 0.917E-05 11927.9019 1274 -193.537226 0.711E-04 0.178265 0.592E-03 0.003578 0.916E-05 11935.0330 1279 -193.537228 0.709E-04 0.178284 0.590E-03 0.003579 0.913E-05 11956.5836 1287 -193.537223 0.706E-04 0.178231 0.588E-03 0.003578 0.909E-05 11959.9067 1295 -193.537223 0.703E-04 0.178228 0.586E-03 0.003578 0.905E-05 11980.4677 1304 -193.537224 0.701E-04 0.178232 0.584E-03 0.003578 0.902E-05 12014.4323 1318 -193.537224 0.696E-04 0.178247 0.580E-03 0.003578 0.896E-05 12016.1324 1323 -193.537221 0.694E-04 0.178228 0.578E-03 0.003578 0.894E-05 12022.2137 1333 -193.537226 0.691E-04 0.178264 0.576E-03 0.003578 0.890E-05 12043.9325 1335 -193.537225 0.690E-04 0.178267 0.575E-03 0.003578 0.889E-05 12045.5678 1337 -193.537225 0.689E-04 0.178266 0.574E-03 0.003578 0.888E-05 12046.7588 1349 -193.537216 0.686E-04 0.178189 0.570E-03 0.003577 0.883E-05 12066.0206 1356 -193.537222 0.684E-04 0.178245 0.569E-03 0.003577 0.880E-05 12082.5999 1365 -193.537224 0.681E-04 0.178268 0.567E-03 0.003578 0.876E-05 12095.7776 1369 -193.537215 0.681E-04 0.178187 0.567E-03 0.003577 0.877E-05 12109.3163 1371 -193.537216 0.681E-04 0.178191 0.567E-03 0.003577 0.876E-05 12119.4036 1384 -193.537230 0.675E-04 0.178314 0.563E-03 0.003579 0.866E-05 12133.5617 1386 -193.537229 0.674E-04 0.178300 0.563E-03 0.003578 0.865E-05 12135.0369 1398 -193.537227 0.670E-04 0.178278 0.559E-03 0.003578 0.860E-05 12151.1992 1408 -193.537229 0.668E-04 0.178275 0.557E-03 0.003579 0.858E-05 12172.9477 1414 -193.537223 0.667E-04 0.178220 0.556E-03 0.003578 0.857E-05 12183.3887 1416 -193.537221 0.666E-04 0.178201 0.556E-03 0.003578 0.856E-05 12184.7222 1420 -193.537219 0.665E-04 0.178187 0.555E-03 0.003577 0.854E-05 12189.9730 1421 -193.537218 0.665E-04 0.178188 0.554E-03 0.003577 0.854E-05 12206.9062 1429 -193.537221 0.663E-04 0.178211 0.553E-03 0.003578 0.852E-05 12208.5450 1437 -193.537217 0.662E-04 0.178188 0.552E-03 0.003577 0.849E-05 12218.7660 1438 -193.537216 0.661E-04 0.178176 0.552E-03 0.003577 0.849E-05 12220.5530 1448 -193.537208 0.659E-04 0.178111 0.550E-03 0.003576 0.846E-05 12253.8775 1463 -193.537201 0.657E-04 0.178060 0.548E-03 0.003575 0.844E-05 12260.4194 1469 -193.537204 0.655E-04 0.178074 0.546E-03 0.003576 0.841E-05 12268.6475 1470 -193.537202 0.655E-04 0.178057 0.546E-03 0.003575 0.841E-05 12271.8960 1473 -193.537201 0.654E-04 0.178055 0.545E-03 0.003575 0.840E-05 12284.7959 1485 -193.537191 0.651E-04 0.177968 0.543E-03 0.003574 0.836E-05 12294.9903 1493 -193.537186 0.650E-04 0.177929 0.542E-03 0.003573 0.835E-05 12312.0285 1514 -193.537192 0.646E-04 0.177983 0.538E-03 0.003574 0.830E-05 12314.0090 1516 -193.537193 0.645E-04 0.177989 0.537E-03 0.003574 0.829E-05 12340.0897 1521 -193.537195 0.643E-04 0.178003 0.536E-03 0.003574 0.827E-05 12346.8771 1526 -193.537195 0.642E-04 0.178007 0.534E-03 0.003574 0.825E-05 12354.5587 1528 -193.537195 0.641E-04 0.178001 0.534E-03 0.003574 0.824E-05 12357.9705 1536 -193.537197 0.639E-04 0.178022 0.533E-03 0.003574 0.822E-05 12371.4124 1546 -193.537199 0.634E-04 0.178047 0.529E-03 0.003575 0.813E-05 12378.7119 1548 -193.537201 0.633E-04 0.178057 0.528E-03 0.003575 0.812E-05 12382.9338 1563 -193.537194 0.631E-04 0.177990 0.527E-03 0.003574 0.810E-05 12385.6352 1569 -193.537194 0.629E-04 0.177986 0.525E-03 0.003574 0.807E-05 12389.1678 1573 -193.537192 0.628E-04 0.177965 0.524E-03 0.003574 0.806E-05 12391.2184 1607 -193.537197 0.622E-04 0.177986 0.519E-03 0.003575 0.798E-05 12392.2886 1608 -193.537197 0.622E-04 0.177989 0.519E-03 0.003575 0.798E-05 12394.0221 1611 -193.537196 0.620E-04 0.177985 0.518E-03 0.003575 0.796E-05 12396.2007 1612 -193.537196 0.620E-04 0.177990 0.517E-03 0.003575 0.796E-05 12398.6281 1613 -193.537198 0.620E-04 0.178009 0.518E-03 0.003575 0.795E-05 12403.0973 1615 -193.537202 0.620E-04 0.178038 0.517E-03 0.003575 0.795E-05 12421.5724 1625 -193.537208 0.619E-04 0.178091 0.516E-03 0.003576 0.794E-05 12425.4586 1636 -193.537212 0.617E-04 0.178134 0.515E-03 0.003577 0.791E-05 12440.4760 1643 -193.537214 0.615E-04 0.178146 0.514E-03 0.003577 0.789E-05 12445.5784 1663 -193.537217 0.613E-04 0.178164 0.512E-03 0.003577 0.786E-05 12450.9716 1664 -193.537218 0.612E-04 0.178174 0.511E-03 0.003578 0.786E-05 12455.0461 1674 -193.537219 0.610E-04 0.178190 0.509E-03 0.003578 0.782E-05 12464.8444 1685 -193.537221 0.607E-04 0.178195 0.506E-03 0.003578 0.778E-05 12474.2940 1690 -193.537224 0.606E-04 0.178217 0.506E-03 0.003578 0.777E-05 12478.9858 1693 -193.537225 0.605E-04 0.178221 0.505E-03 0.003578 0.776E-05 12485.2870 1738 -193.537257 0.591E-04 0.178489 0.496E-03 0.003582 0.754E-05 12503.4544 1744 -193.537255 0.590E-04 0.178477 0.495E-03 0.003582 0.753E-05 12508.1432 1767 -193.537247 0.585E-04 0.178410 0.491E-03 0.003581 0.747E-05 12523.5466 1773 -193.537243 0.584E-04 0.178375 0.490E-03 0.003581 0.746E-05 12526.2775 1784 -193.537241 0.583E-04 0.178356 0.489E-03 0.003581 0.744E-05 12541.7996 1790 -193.537245 0.583E-04 0.178383 0.489E-03 0.003581 0.744E-05 12551.7772 1807 -193.537242 0.580E-04 0.178365 0.486E-03 0.003581 0.740E-05 12555.5926 1821 -193.537243 0.577E-04 0.178361 0.484E-03 0.003581 0.737E-05 12565.9519 1838 -193.537245 0.575E-04 0.178377 0.481E-03 0.003581 0.734E-05 12570.8441 1865 -193.537239 0.570E-04 0.178300 0.477E-03 0.003581 0.728E-05 12594.8813 1872 -193.537239 0.569E-04 0.178295 0.477E-03 0.003581 0.726E-05 12596.2326 1895 -193.537236 0.566E-04 0.178285 0.474E-03 0.003580 0.723E-05 12606.0304 1899 -193.537235 0.565E-04 0.178277 0.474E-03 0.003580 0.722E-05 12611.4028 1924 -193.537250 0.563E-04 0.178418 0.472E-03 0.003582 0.718E-05 12630.5709 1928 -193.537253 0.563E-04 0.178449 0.472E-03 0.003582 0.717E-05 12632.0635 1940 -193.537251 0.561E-04 0.178420 0.471E-03 0.003582 0.715E-05 12639.8524 1946 -193.537258 0.558E-04 0.178476 0.469E-03 0.003583 0.710E-05 12643.4829 1960 -193.537264 0.555E-04 0.178532 0.467E-03 0.003584 0.707E-05 12654.4738 1963 -193.537264 0.555E-04 0.178528 0.466E-03 0.003583 0.706E-05 12662.8875 1971 -193.537263 0.553E-04 0.178523 0.464E-03 0.003583 0.703E-05 12664.5793 2009 -193.537259 0.547E-04 0.178487 0.460E-03 0.003583 0.696E-05 12677.0636 2012 -193.537264 0.547E-04 0.178522 0.460E-03 0.003583 0.696E-05 12682.6824 2028 -193.537267 0.546E-04 0.178557 0.458E-03 0.003584 0.695E-05 12698.2484 2036 -193.537266 0.544E-04 0.178555 0.457E-03 0.003584 0.692E-05 12699.5371 2065 -193.537260 0.539E-04 0.178502 0.453E-03 0.003583 0.687E-05 12717.1075 2079 -193.537262 0.538E-04 0.178516 0.452E-03 0.003583 0.685E-05 12721.9550 2085 -193.537263 0.538E-04 0.178538 0.452E-03 0.003583 0.684E-05 12728.3993 2102 -193.537267 0.535E-04 0.178573 0.450E-03 0.003584 0.680E-05 12737.8679 2117 -193.537272 0.534E-04 0.178610 0.448E-03 0.003584 0.679E-05 12749.7323 2119 -193.537271 0.534E-04 0.178598 0.448E-03 0.003584 0.679E-05 12750.9565 2138 -193.537265 0.530E-04 0.178544 0.445E-03 0.003583 0.675E-05 12766.5721 2147 -193.537267 0.529E-04 0.178563 0.444E-03 0.003584 0.674E-05 12769.4834 2173 -193.537261 0.527E-04 0.178509 0.442E-03 0.003583 0.670E-05 12789.6350 2202 -193.537260 0.523E-04 0.178497 0.439E-03 0.003583 0.666E-05 12803.0904 2224 -193.537258 0.521E-04 0.178477 0.437E-03 0.003583 0.663E-05 12814.3501 2238 -193.537262 0.508E-04 0.178529 0.427E-03 0.003583 0.646E-05 12828.8972 2257 -193.537249 0.506E-04 0.178430 0.426E-03 0.003581 0.643E-05 12839.9883 2259 -193.537247 0.506E-04 0.178410 0.426E-03 0.003581 0.643E-05 12843.2344 2283 -193.537247 0.505E-04 0.178419 0.425E-03 0.003581 0.641E-05 12857.6112 2288 -193.537249 0.504E-04 0.178425 0.424E-03 0.003581 0.640E-05 12864.0800 2320 -193.537252 0.501E-04 0.178453 0.422E-03 0.003582 0.636E-05 12875.8889 2322 -193.537254 0.501E-04 0.178464 0.422E-03 0.003582 0.637E-05 12877.1654 2343 -193.537260 0.498E-04 0.178509 0.419E-03 0.003583 0.632E-05 12886.4028 2345 -193.537259 0.498E-04 0.178501 0.419E-03 0.003582 0.632E-05 12892.5274 2363 -193.537260 0.495E-04 0.178510 0.417E-03 0.003583 0.629E-05 12897.5987 2386 -193.537256 0.493E-04 0.178471 0.415E-03 0.003582 0.626E-05 12913.6009 2387 -193.537254 0.493E-04 0.178460 0.415E-03 0.003582 0.626E-05 12954.1755 2498 -193.537245 0.483E-04 0.178391 0.406E-03 0.003581 0.614E-05 12959.8930 2505 -193.537244 0.481E-04 0.178379 0.405E-03 0.003581 0.612E-05 12961.1129 2510 -193.537244 0.481E-04 0.178379 0.404E-03 0.003581 0.611E-05 12962.7727 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.580024200395949E-003 ------- .. >>>>> [ RES MEM : 15.126247 GB ] [ VIRT MEM : 26.735271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 194653.313396 s ] [ CPU TIME: 8652493.554907 s ] <<<<< .. * Number of generators 20971461 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 15.126259 GB ] [ VIRT MEM : 26.735271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 194653.798098 s ] [ CPU TIME: 8652494.038637 s ] <<<<< .. * Number of selectors 20971461 * pt2_n_tasks_max 638 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9663205647930896 Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.51260359 # PT2 -0.02463447 0.00004794 # rPT2 -0.02454660 0.00004777 # # E+PT2 -193.53723806 0.00004794 # E+rPT2 -193.53715019 0.00004777 # ============ ============================= N_det = 20971520 N_states = 1 * State 1 < S^2 > = 1.921407534418516E-003 E = -193.512603589618 Variance = 0.178325148855403 +/- 4.032260939775806E-004 PT norm = 5.983330343877019E-002 +/- 5.094345373214189E-005 PT2 = -2.463447365533334E-002 +/- 4.794283839610918E-005 rPT2 = -2.454659624673269E-002 +/- 4.777181414537193E-005 E+PT2 = -193.537238063273 +/- 4.794283839610918E-005 E+rPT2 = -193.537150185865 +/- 4.777181414537193E-005 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.043680016418 Vee = 219.199993146687 Vecp = 0.000000000000000E+000 T = 193.441067303069 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0292 -193.54757061 -0.0345 -193.54737840 -0.0402 -193.54766565 -0.0467 -193.54760666 -0.0541 -193.54711471 -0.0621 -193.54693655 -0.0712 -193.54691658 =========== =================== * Number of unique alpha determinants 1773303 * Number of unique beta determinants 1774029 .. >>>>> [ RES MEM : 22.110203 GB ] [ VIRT MEM : 33.256618 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195789.137443 s ] [ CPU TIME: 8660613.617900 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41943040 * Number of threads for diagonalization 128 * Memory(Gb) 68.06190475076437 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.5126035896 0.001921 0.886E-03 1 -193.5182013308 0.001599 0.686E-04 2 -193.5183226438 0.001616 0.404E-05 3 -193.5183376895 0.001630 0.864E-06 4 -193.5183413623 0.001631 0.242E-06 5 -193.5183423162 0.001629 0.589E-07 6 -193.5183425460 0.001630 0.150E-07 7 -193.5183426044 0.001630 0.369E-08 8 -193.5183426183 0.001631 0.918E-09 9 -193.5183426217 0.001631 0.230E-09 10 -193.5183426226 0.001631 0.603E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 65.899876 GB ] [ VIRT MEM : 84.568539 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205737.589763 s ] [ CPU TIME: 8690608.159512 s ] <<<<< .. .. >>>>> [ RES MEM : 21.837444 GB ] [ VIRT MEM : 33.003578 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205741.993356 s ] [ CPU TIME: 8690612.538233 s ] <<<<< .. * Energy of state 1 -193.5183426225647 * S^2 of state 1 0.1630924402198510E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 21.805313 GB ] [ VIRT MEM : 32.943626 GB ] <<<<< .. .. >>>>> [ WALL TIME: 206235.269401 s ] [ CPU TIME: 8692870.371353 s ] <<<<< .. * Number of generators 41942841 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 22.775791 GB ] [ VIRT MEM : 33.677879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 206260.284048 s ] [ CPU TIME: 8693240.787893 s ] <<<<< .. * Number of selectors 41942841 * pt2_n_tasks_max 638 * PT2 Energy denominator -193.5183426225647 .. >>>>> [ RES MEM : 29.073051 GB ] [ VIRT MEM : 39.916229 GB ] <<<<< .. .. >>>>> [ WALL TIME: 206287.686146 s ] [ CPU TIME: 8695212.853668 s ] <<<<< .. * Number of generators 41942841 * Number of comb teeth 100 .. >>>>> [ RES MEM : 29.073051 GB ] [ VIRT MEM : 39.916229 GB ] <<<<< .. .. >>>>> [ WALL TIME: 206288.606062 s ] [ CPU TIME: 8695213.773386 s ] <<<<< .. * Number of selectors 41942841 * pt2_n_tasks_max 638 * Number of tasks 42411422 * Number of fragmented tasks 10508 * Number of threads for PT2 128 * Memory (Gb) 46.17832057204097 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.537852 0.123E-02 0.144143 0.113E-01 0.002788 0.139E-03 2958.6606 4 -193.538286 0.950E-03 0.147346 0.831E-02 0.002844 0.112E-03 3508.9960 5 -193.538233 0.720E-03 0.146396 0.637E-02 0.002842 0.847E-04 4034.0582 6 -193.538478 0.634E-03 0.147820 0.534E-02 0.002882 0.804E-04 4508.8068 7 -193.539238 0.953E-03 0.154304 0.810E-02 0.002972 0.115E-03 4825.6087 8 -193.539218 0.821E-03 0.154860 0.700E-02 0.002961 0.999E-04 5282.3536 9 -193.539290 0.724E-03 0.155292 0.616E-02 0.002972 0.883E-04 5737.9375 10 -193.539145 0.661E-03 0.154137 0.561E-02 0.002953 0.808E-04 5781.3119 11 -193.539056 0.603E-03 0.153124 0.516E-02 0.002946 0.733E-04 5857.9223 12 -193.539072 0.548E-03 0.153642 0.472E-02 0.002942 0.670E-04 6068.5862 13 -193.539032 0.505E-03 0.152917 0.439E-02 0.002944 0.615E-04 6124.6304 14 -193.539027 0.466E-03 0.153015 0.406E-02 0.002940 0.569E-04 6473.7306 15 -193.539151 0.451E-03 0.154036 0.391E-02 0.002958 0.558E-04 6683.3382 16 -193.539053 0.435E-03 0.153196 0.376E-02 0.002944 0.543E-04 6720.6991 17 -193.538965 0.418E-03 0.152188 0.367E-02 0.002938 0.513E-04 6757.2337 18 -193.538918 0.397E-03 0.151880 0.348E-02 0.002930 0.490E-04 6925.1955 19 -193.539058 0.401E-03 0.152800 0.342E-02 0.002950 0.507E-04 7180.4738 20 -193.538968 0.390E-03 0.152241 0.328E-02 0.002936 0.504E-04 7455.3784 21 -193.538963 0.371E-03 0.152464 0.312E-02 0.002931 0.482E-04 7461.1216 22 -193.538993 0.355E-03 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0.674E-04 0.153440 0.574E-03 0.002901 0.848E-05 24673.7280 1423 -193.538888 0.671E-04 0.153324 0.571E-03 0.002899 0.844E-05 24703.0039 1426 -193.538893 0.670E-04 0.153369 0.571E-03 0.002899 0.843E-05 24717.8827 1427 -193.538893 0.670E-04 0.153370 0.570E-03 0.002899 0.842E-05 24742.6061 1433 -193.538894 0.669E-04 0.153379 0.569E-03 0.002900 0.842E-05 24746.8910 1440 -193.538904 0.668E-04 0.153454 0.568E-03 0.002901 0.841E-05 24768.4685 1451 -193.538906 0.665E-04 0.153471 0.566E-03 0.002901 0.837E-05 24800.5117 1452 -193.538904 0.665E-04 0.153451 0.566E-03 0.002901 0.837E-05 24805.5723 1461 -193.538905 0.661E-04 0.153479 0.563E-03 0.002901 0.832E-05 24835.0932 1463 -193.538904 0.660E-04 0.153465 0.562E-03 0.002901 0.831E-05 24853.2414 1472 -193.538896 0.658E-04 0.153400 0.560E-03 0.002900 0.829E-05 24872.5037 1476 -193.538906 0.659E-04 0.153471 0.561E-03 0.002901 0.830E-05 24886.7674 1483 -193.538909 0.658E-04 0.153496 0.560E-03 0.002901 0.829E-05 24904.4610 1485 -193.538909 0.658E-04 0.153502 0.560E-03 0.002901 0.828E-05 24910.8090 1486 -193.538908 0.658E-04 0.153488 0.560E-03 0.002901 0.828E-05 24916.6889 1493 -193.538907 0.655E-04 0.153483 0.557E-03 0.002901 0.825E-05 24941.8468 1502 -193.538915 0.653E-04 0.153541 0.556E-03 0.002903 0.820E-05 24969.5016 1504 -193.538915 0.653E-04 0.153544 0.556E-03 0.002902 0.820E-05 24976.6320 1514 -193.538921 0.651E-04 0.153605 0.555E-03 0.002903 0.817E-05 25008.9205 1520 -193.538922 0.649E-04 0.153613 0.554E-03 0.002903 0.815E-05 25032.3540 1526 -193.538922 0.647E-04 0.153609 0.552E-03 0.002903 0.812E-05 25042.1870 1530 -193.538916 0.646E-04 0.153565 0.551E-03 0.002902 0.811E-05 25055.7316 1535 -193.538919 0.645E-04 0.153590 0.550E-03 0.002903 0.809E-05 25084.5471 1539 -193.538914 0.644E-04 0.153551 0.549E-03 0.002902 0.808E-05 25092.3026 1548 -193.538908 0.642E-04 0.153505 0.547E-03 0.002901 0.806E-05 25111.6246 1557 -193.538907 0.640E-04 0.153506 0.545E-03 0.002901 0.803E-05 25145.8674 1571 -193.538920 0.636E-04 0.153612 0.543E-03 0.002903 0.800E-05 25181.3753 1578 -193.538922 0.634E-04 0.153625 0.541E-03 0.002903 0.797E-05 25200.4999 1580 -193.538922 0.633E-04 0.153624 0.540E-03 0.002903 0.796E-05 25203.6443 1582 -193.538921 0.633E-04 0.153619 0.540E-03 0.002903 0.795E-05 25214.9157 1586 -193.538923 0.632E-04 0.153633 0.539E-03 0.002903 0.793E-05 25224.1379 1595 -193.538928 0.630E-04 0.153671 0.537E-03 0.002904 0.792E-05 25251.3329 1597 -193.538927 0.629E-04 0.153663 0.536E-03 0.002904 0.791E-05 25256.8677 1599 -193.538926 0.629E-04 0.153651 0.536E-03 0.002904 0.790E-05 25264.5542 1606 -193.538923 0.628E-04 0.153634 0.536E-03 0.002903 0.788E-05 25297.5253 1616 -193.538916 0.626E-04 0.153580 0.534E-03 0.002902 0.787E-05 25319.8978 1629 -193.538920 0.623E-04 0.153607 0.532E-03 0.002903 0.783E-05 25354.8011 1635 -193.538923 0.622E-04 0.153630 0.531E-03 0.002903 0.782E-05 25371.9364 1636 -193.538924 0.622E-04 0.153640 0.531E-03 0.002903 0.781E-05 25375.6545 1640 -193.538925 0.621E-04 0.153642 0.530E-03 0.002903 0.780E-05 25387.2838 1643 -193.538925 0.620E-04 0.153633 0.529E-03 0.002903 0.779E-05 25414.8198 1652 -193.538924 0.619E-04 0.153633 0.528E-03 0.002903 0.778E-05 25424.1969 1657 -193.538927 0.618E-04 0.153656 0.527E-03 0.002904 0.777E-05 25445.0821 1669 -193.538932 0.616E-04 0.153697 0.525E-03 0.002904 0.774E-05 25463.0683 1674 -193.538940 0.615E-04 0.153758 0.524E-03 0.002905 0.774E-05 25477.6574 1677 -193.538941 0.615E-04 0.153771 0.524E-03 0.002905 0.773E-05 25487.2903 1689 -193.538933 0.612E-04 0.153711 0.522E-03 0.002904 0.769E-05 25523.6740 1694 -193.538926 0.612E-04 0.153646 0.522E-03 0.002904 0.769E-05 25534.8092 1697 -193.538939 0.610E-04 0.153748 0.520E-03 0.002905 0.766E-05 25557.7628 1726 -193.538936 0.605E-04 0.153749 0.516E-03 0.002905 0.760E-05 25605.4249 1763 -193.538933 0.599E-04 0.153746 0.511E-03 0.002904 0.752E-05 25620.8379 1772 -193.538929 0.599E-04 0.153717 0.511E-03 0.002903 0.752E-05 25633.4204 1781 -193.538926 0.598E-04 0.153692 0.510E-03 0.002903 0.750E-05 25666.1619 1810 -193.538929 0.594E-04 0.153703 0.507E-03 0.002903 0.745E-05 25688.7323 1819 -193.538924 0.592E-04 0.153668 0.505E-03 0.002903 0.743E-05 25704.3726 1833 -193.538923 0.590E-04 0.153648 0.504E-03 0.002903 0.741E-05 25725.1462 1855 -193.538931 0.586E-04 0.153702 0.500E-03 0.002904 0.735E-05 25752.9261 1865 -193.538922 0.584E-04 0.153632 0.498E-03 0.002903 0.733E-05 25767.7684 1871 -193.538923 0.582E-04 0.153635 0.497E-03 0.002903 0.731E-05 25787.2823 1893 -193.538917 0.579E-04 0.153593 0.495E-03 0.002902 0.727E-05 25796.1699 1920 -193.538907 0.573E-04 0.153522 0.490E-03 0.002901 0.717E-05 25827.2694 1937 -193.538907 0.570E-04 0.153520 0.488E-03 0.002901 0.714E-05 25852.8573 1950 -193.538908 0.568E-04 0.153533 0.486E-03 0.002901 0.711E-05 25868.3210 1960 -193.538910 0.567E-04 0.153553 0.486E-03 0.002901 0.710E-05 25891.5663 1990 -193.538918 0.564E-04 0.153604 0.482E-03 0.002902 0.706E-05 25912.7212 2002 -193.538917 0.562E-04 0.153597 0.480E-03 0.002902 0.703E-05 25933.5527 2003 -193.538915 0.562E-04 0.153582 0.480E-03 0.002902 0.703E-05 25954.9637 2019 -193.538912 0.559E-04 0.153546 0.478E-03 0.002902 0.700E-05 25956.3733 2027 -193.538910 0.558E-04 0.153530 0.478E-03 0.002901 0.699E-05 25965.2519 2052 -193.538904 0.556E-04 0.153482 0.476E-03 0.002901 0.696E-05 26015.6678 2071 -193.538893 0.554E-04 0.153385 0.474E-03 0.002900 0.694E-05 26023.3499 2083 -193.538893 0.553E-04 0.153387 0.473E-03 0.002899 0.692E-05 26048.4716 2095 -193.538889 0.551E-04 0.153355 0.472E-03 0.002899 0.690E-05 26053.0601 2101 -193.538892 0.551E-04 0.153378 0.471E-03 0.002899 0.689E-05 26056.5335 2119 -193.538891 0.547E-04 0.153377 0.468E-03 0.002899 0.686E-05 26096.7180 2135 -193.538884 0.545E-04 0.153328 0.465E-03 0.002898 0.683E-05 26111.4422 2150 -193.538882 0.543E-04 0.153301 0.464E-03 0.002898 0.680E-05 26132.6678 2153 -193.538883 0.542E-04 0.153305 0.463E-03 0.002898 0.679E-05 26144.8434 2202 -193.538885 0.533E-04 0.153300 0.455E-03 0.002899 0.669E-05 26178.1568 2208 -193.538886 0.532E-04 0.153303 0.454E-03 0.002899 0.667E-05 26182.8638 2231 -193.538895 0.529E-04 0.153368 0.451E-03 0.002900 0.664E-05 26219.6499 2269 -193.538896 0.524E-04 0.153366 0.447E-03 0.002900 0.657E-05 26286.5350 2298 -193.538893 0.520E-04 0.153342 0.444E-03 0.002900 0.653E-05 26296.4280 2306 -193.538893 0.519E-04 0.153340 0.443E-03 0.002900 0.652E-05 26306.2452 2308 -193.538891 0.519E-04 0.153319 0.443E-03 0.002900 0.652E-05 26326.5753 2336 -193.538898 0.516E-04 0.153375 0.440E-03 0.002901 0.648E-05 26349.9599 2340 -193.538901 0.516E-04 0.153405 0.440E-03 0.002901 0.647E-05 26361.5883 2372 -193.538909 0.512E-04 0.153474 0.437E-03 0.002902 0.643E-05 26401.9775 2373 -193.538910 0.512E-04 0.153478 0.437E-03 0.002902 0.643E-05 26408.2634 2419 -193.538917 0.507E-04 0.153526 0.432E-03 0.002903 0.637E-05 26441.7396 2423 -193.538919 0.506E-04 0.153551 0.431E-03 0.002904 0.636E-05 26454.4687 2426 -193.538918 0.506E-04 0.153542 0.431E-03 0.002903 0.636E-05 26460.7432 2443 -193.538920 0.504E-04 0.153548 0.430E-03 0.002904 0.633E-05 26471.4464 2459 -193.538936 0.500E-04 0.153672 0.426E-03 0.002906 0.627E-05 26503.8009 2478 -193.538930 0.498E-04 0.153614 0.425E-03 0.002905 0.625E-05 26529.5254 2489 -193.538938 0.497E-04 0.153684 0.425E-03 0.002906 0.624E-05 26548.9579 2510 -193.538947 0.495E-04 0.153768 0.423E-03 0.002907 0.621E-05 26552.5521 2523 -193.538948 0.494E-04 0.153785 0.422E-03 0.002907 0.619E-05 26572.4736 2529 -193.538951 0.493E-04 0.153812 0.422E-03 0.002908 0.618E-05 26576.7623 2557 -193.538957 0.490E-04 0.153868 0.419E-03 0.002908 0.615E-05 26607.4632 2568 -193.538959 0.489E-04 0.153883 0.418E-03 0.002908 0.614E-05 26629.6458 2573 -193.538958 0.489E-04 0.153877 0.418E-03 0.002909 0.614E-05 26637.1327 2582 -193.538957 0.488E-04 0.153862 0.417E-03 0.002909 0.612E-05 26648.7762 2611 -193.538960 0.485E-04 0.153878 0.414E-03 0.002909 0.608E-05 26669.9372 2632 -193.538961 0.483E-04 0.153886 0.413E-03 0.002909 0.605E-05 26694.0677 2649 -193.538965 0.481E-04 0.153928 0.412E-03 0.002910 0.603E-05 26736.7633 2673 -193.538963 0.479E-04 0.153904 0.410E-03 0.002909 0.600E-05 26751.1402 2700 -193.538957 0.477E-04 0.153854 0.408E-03 0.002908 0.597E-05 26770.6083 2714 -193.538956 0.475E-04 0.153855 0.407E-03 0.002908 0.596E-05 26794.3845 2720 -193.538957 0.475E-04 0.153855 0.406E-03 0.002908 0.595E-05 26800.9291 2726 -193.538954 0.475E-04 0.153827 0.406E-03 0.002908 0.595E-05 26819.1598 2754 -193.538944 0.472E-04 0.153745 0.403E-03 0.002907 0.591E-05 26839.3398 2775 -193.538942 0.470E-04 0.153737 0.402E-03 0.002907 0.589E-05 26871.1797 2799 -193.538952 0.467E-04 0.153824 0.400E-03 0.002908 0.586E-05 26895.5836 2811 -193.538950 0.467E-04 0.153815 0.399E-03 0.002907 0.585E-05 26905.4752 2825 -193.538952 0.465E-04 0.153822 0.398E-03 0.002908 0.583E-05 26939.8474 2862 -193.538948 0.456E-04 0.153792 0.392E-03 0.002907 0.570E-05 26964.2082 2867 -193.538949 0.456E-04 0.153798 0.391E-03 0.002907 0.570E-05 26967.3948 2881 -193.538947 0.454E-04 0.153786 0.390E-03 0.002907 0.568E-05 26982.4239 2882 -193.538949 0.454E-04 0.153800 0.390E-03 0.002907 0.568E-05 26986.6590 2899 -193.538953 0.453E-04 0.153828 0.389E-03 0.002908 0.566E-05 27001.7810 2928 -193.538954 0.451E-04 0.153831 0.386E-03 0.002908 0.564E-05 27055.2018 2948 -193.538954 0.450E-04 0.153827 0.385E-03 0.002908 0.563E-05 27069.3091 2956 -193.538951 0.450E-04 0.153803 0.385E-03 0.002908 0.562E-05 27071.7217 2982 -193.538951 0.447E-04 0.153806 0.383E-03 0.002908 0.559E-05 27101.6279 3009 -193.538949 0.444E-04 0.153796 0.381E-03 0.002907 0.556E-05 27150.1510 3012 -193.538953 0.444E-04 0.153826 0.381E-03 0.002908 0.556E-05 27156.0174 3029 -193.538955 0.443E-04 0.153845 0.379E-03 0.002908 0.554E-05 27158.1159 3043 -193.538959 0.441E-04 0.153877 0.378E-03 0.002909 0.552E-05 27177.0043 3089 -193.538961 0.439E-04 0.153894 0.376E-03 0.002909 0.549E-05 27219.8165 3096 -193.538960 0.439E-04 0.153888 0.376E-03 0.002909 0.549E-05 27229.8199 3102 -193.538961 0.438E-04 0.153897 0.375E-03 0.002909 0.548E-05 27238.9567 3128 -193.538960 0.436E-04 0.153872 0.373E-03 0.002909 0.545E-05 27274.4670 3168 -193.538958 0.434E-04 0.153840 0.372E-03 0.002909 0.543E-05 27317.7111 3175 -193.538955 0.433E-04 0.153816 0.371E-03 0.002909 0.542E-05 27320.3360 3178 -193.538956 0.433E-04 0.153816 0.371E-03 0.002909 0.542E-05 27330.8460 3196 -193.538955 0.432E-04 0.153813 0.370E-03 0.002909 0.540E-05 27348.4099 3234 -193.538955 0.430E-04 0.153806 0.368E-03 0.002909 0.538E-05 27386.2379 3243 -193.538954 0.429E-04 0.153793 0.368E-03 0.002909 0.536E-05 27399.7713 3251 -193.538958 0.429E-04 0.153826 0.367E-03 0.002909 0.536E-05 27408.2998 3276 -193.538960 0.427E-04 0.153852 0.366E-03 0.002909 0.534E-05 27430.0735 3283 -193.538961 0.426E-04 0.153852 0.365E-03 0.002910 0.533E-05 27443.0734 3318 -193.538955 0.418E-04 0.153812 0.359E-03 0.002909 0.521E-05 27484.9622 3322 -193.538956 0.418E-04 0.153817 0.359E-03 0.002909 0.521E-05 27490.7190 3334 -193.538955 0.417E-04 0.153811 0.359E-03 0.002909 0.520E-05 27503.9932 3350 -193.538953 0.416E-04 0.153792 0.357E-03 0.002908 0.518E-05 27525.9773 3384 -193.538954 0.413E-04 0.153793 0.355E-03 0.002909 0.515E-05 27551.3135 3397 -193.538954 0.412E-04 0.153800 0.354E-03 0.002909 0.513E-05 27586.2428 3398 -193.538955 0.412E-04 0.153802 0.354E-03 0.002909 0.513E-05 27666.9391 3540 -193.538952 0.403E-04 0.153791 0.347E-03 0.002908 0.503E-05 27673.5675 3545 -193.538952 0.403E-04 0.153793 0.347E-03 0.002908 0.502E-05 27674.9719 3552 -193.538952 0.403E-04 0.153793 0.347E-03 0.002908 0.502E-05 27677.8821 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.907735843573779E-003 ------- .. >>>>> [ RES MEM : 26.330437 GB ] [ VIRT MEM : 39.606216 GB ] <<<<< .. .. >>>>> [ WALL TIME: 234140.817106 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41942841 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 26.330448 GB ] [ VIRT MEM : 39.606216 GB ] <<<<< .. .. >>>>> [ WALL TIME: 234141.742330 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41942841 * pt2_n_tasks_max 638 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9718778192713236 Summary at N_det = 41943040 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.51834262 # PT2 -0.02060491 0.00004026 # rPT2 -0.02054517 0.00004015 # # E+PT2 -193.53894753 0.00004026 # E+rPT2 -193.53888779 0.00004015 # ============ ============================= N_det = 41943040 N_states = 1 * State 1 < S^2 > = 1.630924402198510E-003 E = -193.518342622565 Variance = 0.153751881422706 +/- 3.462920924950455E-004 PT norm = 5.392342574033830E-002 +/- 4.652248230549836E-005 PT2 = -2.060490531445108E-002 +/- 4.026238597599479E-005 rPT2 = -2.054516540060359E-002 +/- 4.014565302173979E-005 E+PT2 = -193.538947527879 +/- 4.026238597599479E-005 E+rPT2 = -193.538887787965 +/- 4.014565302173979E-005 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -763.037091747274 Vee = 219.180243809511 Vecp = 0.000000000000000E+000 T = 193.448489338155 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0245 -193.54780943 -0.0292 -193.54769221 -0.0345 -193.54753231 -0.0402 -193.54767181 -0.0467 -193.54762919 -0.0541 -193.54726400 -0.0621 -193.54709893 =========== =================== * Number of unique alpha determinants 3058283 * Number of unique beta determinants 3057448 .. >>>>> [ RES MEM : 40.945827 GB ] [ VIRT MEM : 52.543041 GB ] <<<<< .. .. >>>>> [ WALL TIME: 238031.602523 s ] [ CPU TIME: ************** 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) 133.5528692752123 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.5183426224 0.001631 0.736E-03 1 -193.5231317604 0.001335 0.415E-04 2 -193.5232299232 0.001348 0.320E-05 3 -193.5232427165 0.001358 0.806E-06 4 -193.5232463049 0.001359 0.241E-06 ====== ================ =========== =========== .. >>>>> [ RES MEM : 105.989773 GB ] [ VIRT MEM : 155.146263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255514.907604 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 40.364838 GB ] [ VIRT MEM : 52.018803 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255519.101937 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -193.5232463049192 * S^2 of state 1 0.1358702753037431E-02 * Saved determinants 83886080 Wall time: 71:09:00