Master : irene4270 Slaves : irene4290,irene4292,irene4272,irene4283,irene4287,irene4291,irene4271,irene4281,irene4277 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 pyrimidine as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 12/05/2021 09:54:37 =============== Quantum Package =============== Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 Git Date : Fri Apr 23 23:57:13 2021 +0200 Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e EZFIO Dir : pyrimidine Task server running : tcp://10.131.1.129:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000267 s ] [ CPU TIME: 0.022772 s ] <<<<< .. * mo_num 104 MO map initialized: 14908530 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016308 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.037033 s ] [ CPU TIME: 0.254528 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016590 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.041078 s ] [ CPU TIME: 0.768170 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016590 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.042802 s ] [ CPU TIME: 0.987571 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016590 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.047438 s ] [ CPU TIME: 1.577091 s ] <<<<< .. AO map initialized : 18638565 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016819 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.055470 s ] [ CPU TIME: 2.591743 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016819 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056219 s ] [ CPU TIME: 2.687349 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016819 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056956 s ] [ CPU TIME: 2.780108 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016926 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.061186 s ] [ CPU TIME: 3.271412 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.016968 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.065226 s ] [ CPU TIME: 3.762227 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.069346 s ] [ CPU TIME: 4.237616 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.070453 s ] [ CPU TIME: 4.378506 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017170 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.074057 s ] [ CPU TIME: 4.828331 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.018639 GB ] [ VIRT MEM : 8.754082 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.152585 s ] [ CPU TIME: 10.845831 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019394 GB ] [ VIRT MEM : 8.754082 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.155311 s ] [ CPU TIME: 11.002350 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019878 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.243241 s ] [ CPU TIME: 21.967707 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.246171 s ] [ CPU TIME: 22.342233 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.249761 s ] [ CPU TIME: 22.798331 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 1.278060 C 6.000000 0.000000 0.000000 -1.378035 C 6.000000 0.000000 1.181508 -0.650197 C 6.000000 0.000000 -1.181508 -0.650197 N 7.000000 0.000000 1.197074 0.685918 N 7.000000 0.000000 -1.197074 0.685918 H 1.000000 0.000000 0.000000 2.358968 H 1.000000 0.000000 0.000000 -2.456022 H 1.000000 0.000000 2.143958 -1.144884 H 1.000000 0.000000 -2.143958 -1.144884 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0780 Angstrom Sorting the map AO integrals provided: Size of AO map : 112.389907836914 MB Number of AO integrals : 9723683 cpu time : 346.627342000000 s wall time : 3.23272800445557 s ( x 107.224406607130 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.156933 GB ] [ VIRT MEM : 8.942314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.427178 s ] [ CPU TIME: 348.248762 s ] <<<<< .. Read mo_coef Buffers : 39.22267 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 1.080845 GB ] [ VIRT MEM : 12.822708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.735921 s ] [ CPU TIME: 372.012635 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.080845 GB ] [ VIRT MEM : 12.822708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.736668 s ] [ CPU TIME: 372.112849 s ] <<<<< .. 58.18182 % in 2.39328098297119 s 83.2144508361816 MB Molecular integrals provided: Size of MO map 145.163341522217 MB Number of MO integrals: 7816318 cpu time : 361.877582000000 s wall time : 3.94303393363953 s ( x 91.7764310656026 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.638680 GB ] [ VIRT MEM : 9.528240 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.249313 s ] [ CPU TIME: 713.389774 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.638889 GB ] [ VIRT MEM : 9.528240 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.344928 s ] [ CPU TIME: 725.532354 s ] <<<<< .. * mo_label Natural * Number of determinants 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.638889 GB ] [ VIRT MEM : 9.528240 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.443419 s ] [ CPU TIME: 733.353824 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.638889 GB ] [ VIRT MEM : 9.528240 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.444047 s ] [ CPU TIME: 733.354092 s ] <<<<< .. * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.641788 GB ] [ VIRT MEM : 9.531227 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.447176 s ] [ CPU TIME: 733.356534 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.642532 GB ] [ VIRT MEM : 9.531227 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.544189 s ] [ CPU TIME: 733.357531 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.642532 GB ] [ VIRT MEM : 9.531227 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.544862 s ] [ CPU TIME: 733.357815 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.646832 GB ] [ VIRT MEM : 11.658188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.881475 s ] [ CPU TIME: 770.841789 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.646832 GB ] [ VIRT MEM : 11.658188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.882167 s ] [ CPU TIME: 770.864375 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.646832 GB ] [ VIRT MEM : 11.658188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.884815 s ] [ CPU TIME: 770.934521 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 1.652790 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.906865 s ] [ CPU TIME: 773.712806 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.652790 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.943477 s ] [ CPU TIME: 778.404335 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.652790 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.944243 s ] [ CPU TIME: 778.501887 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.653000 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.982555 s ] [ CPU TIME: 783.405253 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.653168 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.983420 s ] [ CPU TIME: 783.515197 s ] <<<<< .. .. >>>>> [ RES MEM : 1.653168 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.983663 s ] [ CPU TIME: 783.546864 s ] <<<<< .. * Nuclear repulsion energy 209.2515402204424 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.653168 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.984413 s ] [ CPU TIME: 783.641415 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.658772 GB ] [ VIRT MEM : 11.726116 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.139403 s ] [ CPU TIME: 803.327566 s ] <<<<< .. .. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.726250 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.518654 s ] [ CPU TIME: 865.014717 s ] <<<<< .. .. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.520564 s ] [ CPU TIME: 865.171730 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.521509 s ] [ CPU TIME: 865.290922 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.522373 s ] [ CPU TIME: 865.401461 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.523512 s ] [ CPU TIME: 865.547089 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.524454 s ] [ CPU TIME: 865.667345 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.525202 s ] [ CPU TIME: 865.762270 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.526193 s ] [ CPU TIME: 865.889133 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.528410 s ] [ CPU TIME: 866.170854 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.529230 s ] [ CPU TIME: 866.274840 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.701176 GB ] [ VIRT MEM : 11.776157 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.544138 s ] [ CPU TIME: 868.103913 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.701176 GB ] [ VIRT MEM : 11.776157 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.544684 s ] [ CPU TIME: 868.174805 s ] <<<<< .. * Energy of state 1 -262.7108524320162 * S^2 of state 1 0.000000000000000 Starting slaves * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.701313 GB ] [ VIRT MEM : 11.776344 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.722596 s ] [ CPU TIME: 953.118936 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.701313 GB ] [ VIRT MEM : 11.776344 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.723574 s ] [ CPU TIME: 953.119478 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.701313 GB ] [ VIRT MEM : 11.776344 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.724956 s ] [ CPU TIME: 953.244071 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.701313 GB ] [ VIRT MEM : 11.776344 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.725895 s ] [ CPU TIME: 953.365470 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ RES MEM : 1.701626 GB ] [ VIRT MEM : 11.783890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.726813 s ] [ CPU TIME: 953.486399 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 1.701626 GB ] [ VIRT MEM : 11.790882 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.727960 s ] [ CPU TIME: 953.631247 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7108524320162 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of active MOs 98 Active MOs: 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.704506 GB ] [ VIRT MEM : 11.795300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.161587 s ] [ CPU TIME: 978.436774 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 1.704800 GB ] [ VIRT MEM : 11.795300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.309229 s ] [ CPU TIME: 978.583792 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 1.704800 GB ] [ VIRT MEM : 11.795300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.321320 s ] [ CPU TIME: 978.584132 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 1.704800 GB ] [ VIRT MEM : 11.795300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.325742 s ] [ CPU TIME: 978.584444 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 1.704800 GB ] [ VIRT MEM : 11.795300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.326390 s ] [ CPU TIME: 978.584700 s ] <<<<< .. Overlap of perturbed states: 0.561356214710803 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio -0.3938329160382659E-02 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.71085243 # PT2 -1.11458175 0.00000000 # rPT2 -0.71385488 0.00000000 # # E+PT2 -263.82543418 0.00000000 # E+rPT2 -263.42470731 0.00000000 # ============ ============================= N_det = 1 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -262.710852432016 Variance = 2.77215137333253 +/- 0.000000000000000E+000 PT norm = 0.749237088451181 +/- 0.000000000000000E+000 PT2 = -1.11458174635085 +/- 0.000000000000000E+000 rPT2 = -0.713854875555924 +/- 0.000000000000000E+000 E+PT2 = -263.825434178367 +/- 0.000000000000000E+000 E+rPT2 = -263.424707307572 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.705101 GB ] [ VIRT MEM : 11.795300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.707341 s ] [ CPU TIME: 978.965752 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 = 209.251540220442 Ven = -1032.33005434156 Vee = 297.758826801308 Vecp = 0.000000000000000E+000 T = 262.608834887790 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.718395 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.704589 s ] [ CPU TIME: 1067.900611 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.718399 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.856285 s ] [ CPU TIME: 1081.170976 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.718399 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.130820 s ] [ CPU TIME: 1112.226264 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.718639 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.091298 s ] [ CPU TIME: 1188.849588 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.720753 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.096357 s ] [ CPU TIME: 1189.444691 s ] <<<<< .. * Energy of state 1 -262.7406340798029 * S^2 of state 1 0.2797460693156589E-01 * Saved determinants 5 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.722389 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.452024 s ] [ CPU TIME: 1286.696524 s ] <<<<< .. * Number of generators 5 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 4 * Number of unique alpha determinants 4 .. >>>>> [ RES MEM : 1.722477 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.452979 s ] [ CPU TIME: 1286.821290 s ] <<<<< .. * Number of selectors 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7406340798029 * Estimated memory/thread (Gb) 0.7450580596923828E-06 Overlap of perturbed states: 0.467839617901772 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3679425836031230E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.74063408 # PT2 -1.03676465 0.00000000 # rPT2 -0.70632012 0.00000000 # # E+PT2 -263.77739873 0.00000000 # E+rPT2 -263.44695420 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 2.797460693156589E-002 E = -262.740634079803 Variance = 2.71875632997248 +/- 0.000000000000000E+000 PT norm = 0.683988024677166 +/- 0.000000000000000E+000 PT2 = -1.03676464997576 +/- 0.000000000000000E+000 rPT2 = -0.706320116538195 +/- 0.000000000000000E+000 E+PT2 = -263.777398729779 +/- 0.000000000000000E+000 E+rPT2 = -263.446954196341 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.39966036062 Vee = 297.742685880645 Vecp = 0.000000000000000E+000 T = 262.664800179728 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7139 -265.53241241 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.735241 GB ] [ VIRT MEM : 11.813210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.910275 s ] [ CPU TIME: 1384.659434 s ] <<<<< .. * Energy of state 1 -262.7605995592783 * S^2 of state 1 0.2993833015882249E-01 * Saved determinants 10 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.735252 GB ] [ VIRT MEM : 11.813210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.464469 s ] [ CPU TIME: 1474.933758 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 9 * Number of unique alpha determinants 9 .. >>>>> [ RES MEM : 1.735252 GB ] [ VIRT MEM : 11.813210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.465332 s ] [ CPU TIME: 1475.046620 s ] <<<<< .. * Number of selectors 10 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7605995592783 * Estimated memory/thread (Gb) 0.1490116119384766E-05 Overlap of perturbed states: 0.417016559696099 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6336690087269310E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.76059956 # PT2 -0.98330351 0.00000000 # rPT2 -0.69392521 0.00000000 # # E+PT2 -263.74390307 0.00000000 # E+rPT2 -263.45452477 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 2.993833015882249E-002 E = -262.760599559278 Variance = 2.67023151418494 +/- 0.000000000000000E+000 PT norm = 0.645768193468910 +/- 0.000000000000000E+000 PT2 = -0.983303510132126 +/- 0.000000000000000E+000 rPT2 = -0.693925207439361 +/- 0.000000000000000E+000 E+PT2 = -263.743903069410 +/- 0.000000000000000E+000 E+rPT2 = -263.454524766718 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.46061167452 Vee = 297.730313573493 Vecp = 0.000000000000000E+000 T = 262.718158321306 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7063 -263.87836084 -0.7139 -264.43452973 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.736805 GB ] [ VIRT MEM : 11.813210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.241754 s ] [ CPU TIME: 1585.196665 s ] <<<<< .. * Energy of state 1 -262.7775444563687 * S^2 of state 1 0.3565675696858911E-01 * Saved determinants 20 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.736877 GB ] [ VIRT MEM : 11.813210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.680792 s ] [ CPU TIME: 1680.952655 s ] <<<<< .. * Number of generators 20 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 12 * Number of unique alpha determinants 12 .. >>>>> [ RES MEM : 1.736877 GB ] [ VIRT MEM : 11.813210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.681264 s ] [ CPU TIME: 1681.013871 s ] <<<<< .. * Number of selectors 20 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7775444563687 * Estimated memory/thread (Gb) 0.2980232238769531E-05 Overlap of perturbed states: 0.385884173996331 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8551913891844309E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.77754446 # PT2 -0.94685264 0.00000000 # rPT2 -0.68321196 0.00000000 # # E+PT2 -263.72439709 0.00000000 # E+rPT2 -263.46075641 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 3.565675696858911E-002 E = -262.777544456369 Variance = 2.63379683486798 +/- 0.000000000000000E+000 PT norm = 0.621195761412078 +/- 0.000000000000000E+000 PT2 = -0.946852636071404 +/- 0.000000000000000E+000 rPT2 = -0.683211955109540 +/- 0.000000000000000E+000 E+PT2 = -263.724397092440 +/- 0.000000000000000E+000 E+rPT2 = -263.460756411478 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.48914031419 Vee = 297.717456941342 Vecp = 0.000000000000000E+000 T = 262.742598696034 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6939 -263.85816460 -0.7063 -263.86912952 -0.7139 -264.19407584 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.737522 GB ] [ VIRT MEM : 11.828835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.890136 s ] [ CPU TIME: 1826.818338 s ] <<<<< .. * Energy of state 1 -262.7962103471085 * S^2 of state 1 0.1522889134129479E-01 * Saved determinants 40 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.737591 GB ] [ VIRT MEM : 11.828835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.280039 s ] [ CPU TIME: 1856.092402 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 18 * Number of unique alpha determinants 18 .. >>>>> [ RES MEM : 1.737591 GB ] [ VIRT MEM : 11.828835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.280468 s ] [ CPU TIME: 1856.149145 s ] <<<<< .. * Number of selectors 40 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7962103471085 * Estimated memory/thread (Gb) 0.5960464477539062E-05 Overlap of perturbed states: 0.359185055056919 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1097534611762433 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.79621035 # PT2 -0.91018033 0.00000000 # rPT2 -0.66965152 0.00000000 # # E+PT2 -263.70639068 0.00000000 # E+rPT2 -263.46586186 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 1.522889134129479E-002 E = -262.796210347109 Variance = 2.59105924575880 +/- 0.000000000000000E+000 PT norm = 0.599320494440928 +/- 0.000000000000000E+000 PT2 = -0.910180333151972 +/- 0.000000000000000E+000 rPT2 = -0.669651516374168 +/- 0.000000000000000E+000 E+PT2 = -263.706390680260 +/- 0.000000000000000E+000 E+rPT2 = -263.465861863483 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.51384560161 Vee = 297.701279853230 Vecp = 0.000000000000000E+000 T = 262.764815180827 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6832 -263.71798303 -0.6939 -263.77634719 -0.7063 -263.81465592 -0.7139 -264.02623148 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.739136 GB ] [ VIRT MEM : 11.987080 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.288329 s ] [ CPU TIME: 1959.511520 s ] <<<<< .. * Energy of state 1 -262.8149703392237 * S^2 of state 1 0.2200029766780482E-01 * Saved determinants 80 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.739159 GB ] [ VIRT MEM : 11.987080 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.448785 s ] [ CPU TIME: 1989.869484 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 32 * Number of unique alpha determinants 33 .. >>>>> [ RES MEM : 1.739159 GB ] [ VIRT MEM : 11.987080 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.449268 s ] [ CPU TIME: 1989.933995 s ] <<<<< .. * Number of selectors 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.8149703392237 * Estimated memory/thread (Gb) 0.1192092895507812E-04 Overlap of perturbed states: 0.336516648104280 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1339429056498305 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.81497034 # PT2 -0.87555981 0.00000000 # rPT2 -0.65510580 0.00000000 # # E+PT2 -263.69053015 0.00000000 # E+rPT2 -263.47007614 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 2.200029766780482E-002 E = -262.814970339224 Variance = 2.54380636427818 +/- 0.000000000000000E+000 PT norm = 0.580100549994809 +/- 0.000000000000000E+000 PT2 = -0.875559811688469 +/- 0.000000000000000E+000 rPT2 = -0.655105802782454 +/- 0.000000000000000E+000 E+PT2 = -263.690530150912 +/- 0.000000000000000E+000 E+rPT2 = -263.470076142006 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.52410093389 Vee = 297.678813626998 Vecp = 0.000000000000000E+000 T = 262.778776747230 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6697 -263.65987765 -0.6832 -263.68716716 -0.6939 -263.72893360 -0.7063 -263.76681735 -0.7139 -263.91550366 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.742107 GB ] [ VIRT MEM : 12.164967 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.727420 s ] [ CPU TIME: 2105.365542 s ] <<<<< .. * Energy of state 1 -262.8390269329051 * S^2 of state 1 0.2697716669165353E-01 * Saved determinants 160 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.742107 GB ] [ VIRT MEM : 12.164967 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41.803852 s ] [ CPU TIME: 2218.130679 s ] <<<<< .. * Number of generators 160 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 54 * Number of unique alpha determinants 54 .. >>>>> [ RES MEM : 1.742107 GB ] [ VIRT MEM : 12.164967 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41.804396 s ] [ CPU TIME: 2218.186481 s ] <<<<< .. * Number of selectors 160 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.8390269329051 * Estimated memory/thread (Gb) 0.2384185791015625E-04 Overlap of perturbed states: 0.309342041788928 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1648418952405347 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.83902693 # PT2 -0.83169130 0.00000000 # rPT2 -0.63519789 0.00000000 # # E+PT2 -263.67071824 0.00000000 # E+rPT2 -263.47422482 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 2.697716669165353E-002 E = -262.839026932905 Variance = 2.48069000896270 +/- 0.000000000000000E+000 PT norm = 0.556185258514578 +/- 0.000000000000000E+000 PT2 = -0.831691304210342 +/- 0.000000000000000E+000 rPT2 = -0.635197891510471 +/- 0.000000000000000E+000 E+PT2 = -263.670718237115 +/- 0.000000000000000E+000 E+rPT2 = -263.474224824416 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.53152043576 Vee = 297.646071997951 Vecp = 0.000000000000000E+000 T = 262.794881284464 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6551 -263.60659604 -0.6697 -263.62730072 -0.6832 -263.65133356 -0.6939 -263.68348658 -0.7063 -263.71723423 -0.7139 -263.82238861 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.748207 GB ] [ VIRT MEM : 12.378433 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.159370 s ] [ CPU TIME: 2462.250174 s ] <<<<< .. * Energy of state 1 -262.8691964863693 * S^2 of state 1 0.2666308367370191E-01 * Saved determinants 320 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.748375 GB ] [ VIRT MEM : 12.378433 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.647652 s ] [ CPU TIME: 2594.992798 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 111 * Number of unique alpha determinants 111 .. >>>>> [ RES MEM : 1.748470 GB ] [ VIRT MEM : 12.378433 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.648641 s ] [ CPU TIME: 2595.103675 s ] <<<<< .. * Number of selectors 320 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.8691964863693 * Estimated memory/thread (Gb) 0.4768371582031250E-04 Overlap of perturbed states: 0.279632694221591 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2029319461338495 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.86919649 # PT2 -0.78177666 0.00000000 # rPT2 -0.61093833 0.00000000 # # E+PT2 -263.65097315 0.00000000 # E+rPT2 -263.48013482 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 2.666308367370191E-002 E = -262.869196486369 Variance = 2.40558262502254 +/- 0.000000000000000E+000 PT norm = 0.528803076978180 +/- 0.000000000000000E+000 PT2 = -0.781776662033142 +/- 0.000000000000000E+000 rPT2 = -0.610938330634559 +/- 0.000000000000000E+000 E+PT2 = -263.650973148402 +/- 0.000000000000000E+000 E+rPT2 = -263.480134817004 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.54297024703 Vee = 297.603325205243 Vecp = 0.000000000000000E+000 T = 262.818908334976 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6352 -263.62896855 -0.6551 -263.61950300 -0.6697 -263.62601196 -0.6832 -263.63951187 -0.6939 -263.66076910 -0.7063 -263.68597544 -0.7139 -263.75935913 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.762486 GB ] [ VIRT MEM : 12.917953 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.927923 s ] [ CPU TIME: 2818.113656 s ] <<<<< .. * Energy of state 1 -262.9076225781914 * S^2 of state 1 0.2781998189506315E-01 * Saved determinants 640 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.762535 GB ] [ VIRT MEM : 12.917953 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59.105451 s ] [ CPU TIME: 2956.680869 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 192 * Number of unique alpha determinants 192 .. >>>>> [ RES MEM : 1.762825 GB ] [ VIRT MEM : 12.917953 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59.106336 s ] [ CPU TIME: 2956.794915 s ] <<<<< .. * Number of selectors 640 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.9076225781914 * Estimated memory/thread (Gb) 0.9536743164062500E-04 Overlap of perturbed states: 0.248796911816419 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2506235124269526 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.90762258 # PT2 -0.72427607 0.00000000 # rPT2 -0.57997907 0.00000000 # # E+PT2 -263.63189865 0.00000000 # E+rPT2 -263.48760165 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 2.781998189506315E-002 E = -262.907622578191 Variance = 2.30900418313552 +/- 0.000000000000000E+000 PT norm = 0.498795460901981 +/- 0.000000000000000E+000 PT2 = -0.724276073406925 +/- 0.000000000000000E+000 rPT2 = -0.579979071499656 +/- 0.000000000000000E+000 E+PT2 = -263.631898651598 +/- 0.000000000000000E+000 E+rPT2 = -263.487601649691 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.54090668250 Vee = 297.543787797768 Vecp = 0.000000000000000E+000 T = 262.837956086093 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6109 -263.62748247 -0.6352 -263.62808395 -0.6551 -263.62371631 -0.6697 -263.62632130 -0.6832 -263.63407700 -0.6939 -263.64783312 -0.7063 -263.66560602 =========== =================== * Number of unique alpha determinants 329 * Number of unique beta determinants 328 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.767479 GB ] [ VIRT MEM : 12.964882 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.298438 s ] [ CPU TIME: 3204.647935 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.767502 GB ] [ VIRT MEM : 12.964882 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.317371 s ] [ CPU TIME: 3207.054952 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.767502 GB ] [ VIRT MEM : 12.964882 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.329300 s ] [ CPU TIME: 3208.570310 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.767502 GB ] [ VIRT MEM : 12.964882 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.333441 s ] [ CPU TIME: 3209.096322 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.767502 GB ] [ VIRT MEM : 12.964882 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.450469 s ] [ CPU TIME: 3223.958331 s ] <<<<< .. .. >>>>> [ RES MEM : 1.767502 GB ] [ VIRT MEM : 12.964882 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.450713 s ] [ CPU TIME: 3223.990223 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) 0.3663368523120880E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -262.9076225782 0.027820 0.228E-01 1 -262.9563224092 0.038274 0.226E-03 2 -262.9567336547 0.039136 0.443E-05 3 -262.9567417636 0.039080 0.102E-06 4 -262.9567419368 0.039068 0.261E-08 5 -262.9567419413 0.039068 0.801E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.768715 GB ] [ VIRT MEM : 12.965939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.465032 s ] [ CPU TIME: 3225.817673 s ] <<<<< .. .. >>>>> [ RES MEM : 1.768715 GB ] [ VIRT MEM : 12.965939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.465295 s ] [ CPU TIME: 3225.853015 s ] <<<<< .. * Energy of state 1 -262.9567419413316 * S^2 of state 1 0.3906796478932550E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.768925 GB ] [ VIRT MEM : 12.965939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.022873 s ] [ CPU TIME: 3378.243893 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 64 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.768925 GB ] [ VIRT MEM : 12.965939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.028501 s ] [ CPU TIME: 3378.340693 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.9567419413316 .. >>>>> [ RES MEM : 1.768925 GB ] [ VIRT MEM : 12.965939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.030335 s ] [ CPU TIME: 3378.576229 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 64 .. >>>>> [ RES MEM : 1.768925 GB ] [ VIRT MEM : 12.965939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.035025 s ] [ CPU TIME: 3379.174370 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) 0.3493682891130447E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.611844 0.593E-03 2.187444 0.276E-02 0.213599 0.174E-03 1.5569 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.213688434337668 ------- .. >>>>> [ RES MEM : 1.793663 GB ] [ VIRT MEM : 12.962875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 68.079667 s ] [ CPU TIME: 3624.214793 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 64 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.793663 GB ] [ VIRT MEM : 12.962875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 68.084454 s ] [ CPU TIME: 3624.827369 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3104771034966383 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.95674194 # PT2 -0.65522716 0.00023081 # rPT2 -0.53986438 0.00019017 # # E+PT2 -263.61196910 0.00023081 # E+rPT2 -263.49660632 0.00019017 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 3.906796478932550E-002 E = -262.956741941332 Variance = 2.18678611859291 +/- 7.241717072624102E-004 PT norm = 0.462264463632744 +/- 1.033008743005191E-004 PT2 = -0.655227156996414 +/- 2.308094388380508E-004 rPT2 = -0.539864382372551 +/- 1.901719026959399E-004 E+PT2 = -263.611969098328 +/- 2.308094388380508E-004 E+rPT2 = -263.496606323704 +/- 1.901719026959399E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.52777530813 Vee = 297.459233056390 Vecp = 0.000000000000000E+000 T = 262.860260089962 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5800 -263.61779143 -0.6109 -263.62161571 -0.6352 -263.62357552 -0.6551 -263.62226341 -0.6697 -263.62398192 -0.6832 -263.62891606 -0.6939 -263.63800164 =========== =================== * Number of unique alpha determinants 563 * Number of unique beta determinants 564 .. >>>>> [ RES MEM : 1.794075 GB ] [ VIRT MEM : 12.962875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 71.669407 s ] [ CPU TIME: 3749.448875 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) 0.6689775735139847E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -262.9567419413 0.039068 0.251E-01 1 -263.0151027537 0.048062 0.402E-03 2 -263.0156313532 0.047534 0.696E-05 3 -263.0156433858 0.047569 0.175E-06 4 -263.0156437048 0.047561 0.470E-08 5 -263.0156437137 0.047561 0.110E-09 6 -263.0156437139 0.047561 0.249E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.795654 GB ] [ VIRT MEM : 12.964100 GB ] <<<<< .. .. >>>>> [ WALL TIME: 71.690550 s ] [ CPU TIME: 3752.152943 s ] <<<<< .. .. >>>>> [ RES MEM : 1.795654 GB ] [ VIRT MEM : 12.964100 GB ] <<<<< .. .. >>>>> [ WALL TIME: 71.690806 s ] [ CPU TIME: 3752.188171 s ] <<<<< .. * Energy of state 1 -263.0156437138642 * S^2 of state 1 0.4756069326161941E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.795868 GB ] [ VIRT MEM : 12.964100 GB ] <<<<< .. .. >>>>> [ WALL TIME: 73.884069 s ] [ CPU TIME: 3848.303658 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 82 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.795868 GB ] [ VIRT MEM : 12.964100 GB ] <<<<< .. .. >>>>> [ WALL TIME: 73.887895 s ] [ CPU TIME: 3848.788577 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * PT2 Energy denominator -263.0156437138642 .. >>>>> [ RES MEM : 1.795872 GB ] [ VIRT MEM : 12.964100 GB ] <<<<< .. .. >>>>> [ WALL TIME: 73.889846 s ] [ CPU TIME: 3849.039980 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 82 .. >>>>> [ RES MEM : 1.795872 GB ] [ VIRT MEM : 12.964100 GB ] <<<<< .. .. >>>>> [ WALL TIME: 73.892885 s ] [ CPU TIME: 3849.428151 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) 0.5949099808931350E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.591746 0.100E-02 2.029640 0.394E-02 0.177073 0.261E-03 2.4791 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.176934135837308 ------- .. >>>>> [ RES MEM : 1.851288 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76.956795 s ] [ CPU TIME: 4215.103582 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 82 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.851288 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76.959986 s ] [ CPU TIME: 4215.513402 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3816216752911146 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.01564371 # PT2 -0.57592677 0.00026660 # rPT2 -0.48934494 0.00022652 # # E+PT2 -263.59157048 0.00026660 # E+rPT2 -263.50498865 0.00022652 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 4.756069326161941E-002 E = -263.015643713864 Variance = 2.03089896491805 +/- 9.254259305350081E-004 PT norm = 0.420635395369087 +/- 1.014428078799185E-004 PT2 = -0.575926765270400 +/- 2.665991219214144E-004 rPT2 = -0.489344941006973 +/- 2.265200012503226E-004 E+PT2 = -263.591570479135 +/- 2.665991219214144E-004 E+rPT2 = -263.504988654871 +/- 2.265200012503226E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.51450303274 Vee = 297.362604072753 Vecp = 0.000000000000000E+000 T = 262.884715025681 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5399 -263.58618218 -0.5800 -263.59870926 -0.6109 -263.60585401 -0.6352 -263.61017780 -0.6551 -263.61166196 -0.6697 -263.61403091 -0.6832 -263.61810616 =========== =================== * Number of unique alpha determinants 992 * Number of unique beta determinants 989 .. >>>>> [ RES MEM : 1.851799 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83.134379 s ] [ CPU TIME: 4343.401690 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) 0.1252213492989540E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.0156437139 0.047561 0.264E-01 1 -263.0818503322 0.045955 0.604E-03 2 -263.0825391161 0.045397 0.111E-04 3 -263.0825596224 0.045233 0.334E-06 4 -263.0825602441 0.045208 0.973E-08 5 -263.0825602627 0.045208 0.229E-09 6 -263.0825602631 0.045208 0.552E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.855972 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83.168788 s ] [ CPU TIME: 4347.803973 s ] <<<<< .. .. >>>>> [ RES MEM : 1.855972 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83.169028 s ] [ CPU TIME: 4347.836691 s ] <<<<< .. * Energy of state 1 -263.0825602631404 * S^2 of state 1 0.4520807705084549E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.856033 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89.905650 s ] [ CPU TIME: 4511.331504 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 99 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.856155 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89.911396 s ] [ CPU TIME: 4511.706094 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * PT2 Energy denominator -263.0825602631404 .. >>>>> [ RES MEM : 1.856346 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89.914464 s ] [ CPU TIME: 4512.099345 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 99 .. >>>>> [ RES MEM : 1.856346 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89.915734 s ] [ CPU TIME: 4512.261693 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) 0.1085987702012062 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.576634 0.556E-03 1.855470 0.138E-02 0.141795 0.191E-03 4.7424 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.141900182701556 ------- .. >>>>> [ RES MEM : 1.954472 GB ] [ VIRT MEM : 13.105019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.149487 s ] [ CPU TIME: 5179.083344 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 99 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.954472 GB ] [ VIRT MEM : 13.105019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.150797 s ] [ CPU TIME: 5179.253318 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4599442759680845 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.08256026 # PT2 -0.49462828 0.00019707 # rPT2 -0.43316245 0.00017258 # # E+PT2 -263.57718854 0.00019707 # E+rPT2 -263.51572271 0.00017258 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 4.520807705084549E-002 E = -263.082560263140 Variance = 1.85867500569225 +/- 1.098465954779338E-003 PT norm = 0.376696406541867 +/- 6.423475861392632E-005 PT2 = -0.494628276710223 +/- 1.970677572727553E-004 rPT2 = -0.433162446423304 +/- 1.725787947651642E-004 E+PT2 = -263.577188539851 +/- 1.970677572727553E-004 E+rPT2 = -263.515722709564 +/- 1.725787947651642E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.51134416570 Vee = 297.263066862361 Vecp = 0.000000000000000E+000 T = 262.914176819753 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4893 -263.59848139 -0.5399 -263.59321185 -0.5800 -263.59742164 -0.6109 -263.60160728 -0.6352 -263.60479930 -0.6551 -263.60638782 -0.6697 -263.60839704 =========== =================== * Number of unique alpha determinants 1778 * Number of unique beta determinants 1776 .. >>>>> [ RES MEM : 1.955563 GB ] [ VIRT MEM : 13.105019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96.144454 s ] [ CPU TIME: 5267.775062 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) 0.2381942793726921E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.0825602631 0.045208 0.260E-01 1 -263.1540946210 0.042073 0.716E-03 2 -263.1548958167 0.041451 0.155E-04 3 -263.1549229923 0.041400 0.332E-06 4 -263.1549236698 0.041384 0.839E-08 5 -263.1549236872 0.041382 0.243E-09 6 -263.1549236877 0.041381 0.770E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.964035 GB ] [ VIRT MEM : 13.114807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96.207857 s ] [ CPU TIME: 5275.885549 s ] <<<<< .. .. >>>>> [ RES MEM : 1.961586 GB ] [ VIRT MEM : 13.109913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96.208532 s ] [ CPU TIME: 5275.976052 s ] <<<<< .. * Energy of state 1 -263.1549236876854 * S^2 of state 1 0.4138139793866336E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.961594 GB ] [ VIRT MEM : 13.109913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.757038 s ] [ CPU TIME: 5426.266541 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.961594 GB ] [ VIRT MEM : 13.109913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.761164 s ] [ CPU TIME: 5426.794203 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * PT2 Energy denominator -263.1549236876854 .. >>>>> [ RES MEM : 1.957741 GB ] [ VIRT MEM : 13.108753 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.765586 s ] [ CPU TIME: 5427.360486 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 .. >>>>> [ RES MEM : 1.954044 GB ] [ VIRT MEM : 13.105019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.767238 s ] [ CPU TIME: 5427.571898 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * Number of tasks 10656 * Number of fragmented tasks 416 * Number of threads for PT2 128 * Memory (Gb) 0.2068796485662460 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.569404 0.113E-02 1.675973 0.539E-02 0.110137 0.271E-03 4.5473 17 -263.568066 0.502E-03 1.667552 0.265E-02 0.109916 0.109E-03 5.7635 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.109877485531272 ------- .. >>>>> [ RES MEM : 2.187065 GB ] [ VIRT MEM : 13.332077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.067518 s ] [ CPU TIME: 6230.507789 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.187065 GB ] [ VIRT MEM : 13.332077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.068867 s ] [ CPU TIME: 6230.681751 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5424954460862939 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.15492369 # PT2 -0.41302814 0.00048696 # rPT2 -0.37213850 0.00043875 # # E+PT2 -263.56795183 0.00048696 # E+rPT2 -263.52706219 0.00043875 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 4.138139793866336E-002 E = -263.154923687685 Variance = 1.66743081983140 +/- 2.496728749078267E-003 PT norm = 0.331477730068359 +/- 1.660812070702453E-004 PT2 = -0.413028141926054 +/- 4.869618442504004E-004 rPT2 = -0.372138499348284 +/- 4.387527908247490E-004 E+PT2 = -263.567951829611 +/- 4.869618442504004E-004 E+rPT2 = -263.527062187034 +/- 4.387527908247490E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.51503691778 Vee = 297.160079452672 Vecp = 0.000000000000000E+000 T = 262.948493556978 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4332 -263.59621301 -0.4893 -263.59718271 -0.5399 -263.59489143 -0.5800 -263.59688310 -0.6109 -263.59947401 -0.6352 -263.60173142 -0.6551 -263.60306311 =========== =================== * Number of unique alpha determinants 3206 * Number of unique beta determinants 3208 .. >>>>> [ RES MEM : 2.189510 GB ] [ VIRT MEM : 13.328167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.738677 s ] [ CPU TIME: 6315.767736 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) 0.4566866531968117E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.1549236877 0.041381 0.240E-01 1 -263.2280064571 0.033770 0.349E-03 2 -263.2286848141 0.033550 0.821E-05 3 -263.2287025208 0.033470 0.274E-06 4 -263.2287031059 0.033456 0.914E-08 5 -263.2287031264 0.033455 0.307E-09 6 -263.2287031271 0.033455 0.986E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.204140 GB ] [ VIRT MEM : 13.354553 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.871318 s ] [ CPU TIME: 6332.740981 s ] <<<<< .. .. >>>>> [ RES MEM : 2.201744 GB ] [ VIRT MEM : 13.349659 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.872039 s ] [ CPU TIME: 6332.836737 s ] <<<<< .. * Energy of state 1 -263.2287031270578 * S^2 of state 1 0.3345496082762939E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.201347 GB ] [ VIRT MEM : 13.353569 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.078379 s ] [ CPU TIME: 6483.258965 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.201488 GB ] [ VIRT MEM : 13.353569 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.088090 s ] [ CPU TIME: 6484.347843 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * PT2 Energy denominator -263.2287031270578 .. >>>>> [ RES MEM : 2.205013 GB ] [ VIRT MEM : 13.355858 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.093487 s ] [ CPU TIME: 6485.038916 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.201347 GB ] [ VIRT MEM : 13.352123 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.095138 s ] [ CPU TIME: 6485.250925 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * Number of tasks 21578 * Number of fragmented tasks 549 * Number of threads for PT2 128 * Memory (Gb) 0.4033750280737877 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.566533 0.961E-03 1.474713 0.276E-02 0.082746 0.432E-03 5.7182 14 -263.565062 0.590E-03 1.467847 0.374E-02 0.082431 0.137E-03 6.8021 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 8.244168856144013E-002 ------- .. >>>>> [ RES MEM : 2.640888 GB ] [ VIRT MEM : 13.797684 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.858098 s ] [ CPU TIME: 7475.919118 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.640888 GB ] [ VIRT MEM : 13.797684 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.859949 s ] [ CPU TIME: 7476.158242 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6237083040388403 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.22870313 # PT2 -0.33635453 0.00052114 # rPT2 -0.31073686 0.00048144 # # E+PT2 -263.56505766 0.00052114 # E+rPT2 -263.53943999 0.00048144 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 3.345496082762939E-002 E = -263.228703127058 Variance = 1.46748982942014 +/- 3.268375969292046E-003 PT norm = 0.287126607198706 +/- 1.984563709300989E-004 PT2 = -0.336354534216043 +/- 5.211359759261731E-004 rPT2 = -0.310736862567679 +/- 4.814448495777730E-004 E+PT2 = -263.565057661274 +/- 5.211359759261731E-004 E+rPT2 = -263.539439989625 +/- 4.814448495777730E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.51241575145 Vee = 297.050357711379 Vecp = 0.000000000000000E+000 T = 262.981814692567 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3721 -263.60208066 -0.4332 -263.59948062 -0.4893 -263.59894042 -0.5399 -263.59718197 -0.5800 -263.59799288 -0.6109 -263.59950144 -0.6352 -263.60098511 =========== =================== * Number of unique alpha determinants 5750 * Number of unique beta determinants 5746 .. >>>>> [ RES MEM : 2.645012 GB ] [ VIRT MEM : 13.797684 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124.407157 s ] [ CPU TIME: 7625.261692 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) 0.8769797906279564E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.2287031271 0.033455 0.204E-01 1 -263.2975466631 0.023592 0.375E-03 2 -263.2983573659 0.023088 0.165E-04 3 -263.2983891733 0.023057 0.575E-06 4 -263.2983905040 0.023048 0.181E-07 5 -263.2983905480 0.023048 0.664E-09 6 -263.2983905496 0.023047 0.272E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.673286 GB ] [ VIRT MEM : 13.851406 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124.741746 s ] [ CPU TIME: 7668.074576 s ] <<<<< .. .. >>>>> [ RES MEM : 2.658642 GB ] [ VIRT MEM : 13.819172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124.744043 s ] [ CPU TIME: 7668.371771 s ] <<<<< .. * Energy of state 1 -263.2983905495578 * S^2 of state 1 0.2304743527541793E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.638863 GB ] [ VIRT MEM : 13.798565 GB ] <<<<< .. .. >>>>> [ WALL TIME: 129.255498 s ] [ CPU TIME: 7835.500861 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.638863 GB ] [ VIRT MEM : 13.798565 GB ] <<<<< .. .. >>>>> [ WALL TIME: 129.264614 s ] [ CPU TIME: 7836.508388 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * PT2 Energy denominator -263.2983905495578 .. >>>>> [ RES MEM : 2.639858 GB ] [ VIRT MEM : 13.798565 GB ] <<<<< .. .. >>>>> [ WALL TIME: 129.271952 s ] [ CPU TIME: 7837.445660 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.639858 GB ] [ VIRT MEM : 13.798565 GB ] <<<<< .. .. >>>>> [ WALL TIME: 129.273260 s ] [ CPU TIME: 7837.616292 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * Number of tasks 54258 * Number of fragmented tasks 11147 * Number of threads for PT2 128 * Memory (Gb) 0.7963657870888710 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.567290 0.125E-02 1.272925 0.970E-02 0.060519 0.353E-03 7.7128 14 -263.567487 0.506E-03 1.272320 0.353E-02 0.060644 0.111E-03 9.0021 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 6.064359857680483E-002 ------- .. >>>>> [ RES MEM : 3.190063 GB ] [ VIRT MEM : 14.340866 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.989547 s ] [ CPU TIME: 9074.394826 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.190063 GB ] [ VIRT MEM : 14.340866 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.990886 s ] [ CPU TIME: 9074.567584 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6974046008548884 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.29839055 # PT2 -0.26909654 0.00050646 # rPT2 -0.25371062 0.00047750 # # E+PT2 -263.56748709 0.00050646 # E+rPT2 -263.55210117 0.00047750 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 2.304743527541793E-002 E = -263.298390549558 Variance = 1.27232027539966 +/- 3.531545735950376E-003 PT norm = 0.246259210135996 +/- 2.245559052378924E-004 PT2 = -0.269096544135150 +/- 5.064567453611595E-004 rPT2 = -0.253710619190300 +/- 4.774994598003838E-004 E+PT2 = -263.567487093693 +/- 5.064567453611595E-004 E+rPT2 = -263.552101168748 +/- 4.774994598003838E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.54068320274 Vee = 296.972579473094 Vecp = 0.000000000000000E+000 T = 263.018172959641 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3107 -263.60843095 -0.3721 -263.60550210 -0.4332 -263.60291914 -0.4893 -263.60172018 -0.5399 -263.60005157 -0.5800 -263.60016121 -0.6109 -263.60094314 =========== =================== * Number of unique alpha determinants 10686 * Number of unique beta determinants 10690 .. >>>>> [ RES MEM : 3.196190 GB ] [ VIRT MEM : 14.340866 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.186673 s ] [ CPU TIME: 9174.084649 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) 0.1710007600486279 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.2983905496 0.023047 0.156E-01 1 -263.3560497408 0.013916 0.372E-03 2 -263.3569185651 0.013692 0.975E-05 3 -263.3569459705 0.013658 0.388E-06 4 -263.3569470106 0.013656 0.166E-07 5 -263.3569470553 0.013657 0.713E-09 6 -263.3569470572 0.013657 0.322E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.264339 GB ] [ VIRT MEM : 14.448299 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.337624 s ] [ CPU TIME: 9320.843634 s ] <<<<< .. .. >>>>> [ RES MEM : 3.235031 GB ] [ VIRT MEM : 14.383839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.341627 s ] [ CPU TIME: 9321.358154 s ] <<<<< .. * Energy of state 1 -263.3569470572097 * S^2 of state 1 0.1365694420766969E-01 * Saved determinants 81920 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.196968 GB ] [ VIRT MEM : 14.340866 GB ] <<<<< .. .. >>>>> [ WALL TIME: 145.576992 s ] [ CPU TIME: 9486.436220 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.197170 GB ] [ VIRT MEM : 14.340866 GB ] <<<<< .. .. >>>>> [ WALL TIME: 145.594719 s ] [ CPU TIME: 9488.411264 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * PT2 Energy denominator -263.3569470572097 .. >>>>> [ RES MEM : 3.209457 GB ] [ VIRT MEM : 14.354389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 145.611207 s ] [ CPU TIME: 9490.521480 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.209457 GB ] [ VIRT MEM : 14.354389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 145.612913 s ] [ CPU TIME: 9490.739631 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * Number of tasks 120076 * Number of fragmented tasks 16507 * Number of threads for PT2 128 * Memory (Gb) 1.582347305119038 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.570169 0.137E-02 1.095969 0.504E-02 0.044061 0.333E-03 8.0485 5 -263.568900 0.116E-02 1.084069 0.776E-02 0.043997 0.235E-03 9.4202 6 -263.569082 0.972E-03 1.084358 0.603E-02 0.044067 0.220E-03 10.7296 7 -263.568971 0.822E-03 1.082074 0.559E-02 0.044123 0.193E-03 12.1928 8 -263.568760 0.787E-03 1.081482 0.491E-02 0.044060 0.177E-03 13.7860 9 -263.568881 0.702E-03 1.082429 0.442E-02 0.044064 0.156E-03 15.0142 11 -263.569071 0.657E-03 1.084591 0.434E-02 0.044069 0.125E-03 16.9535 12 -263.569130 0.602E-03 1.084655 0.395E-02 0.044089 0.116E-03 18.1942 13 -263.569134 0.608E-03 1.084716 0.381E-02 0.044091 0.106E-03 19.4098 14 -263.569662 0.779E-03 1.087894 0.478E-02 0.044184 0.136E-03 20.7719 15 -263.570068 0.833E-03 1.089838 0.487E-02 0.044274 0.156E-03 21.9828 17 -263.570059 0.732E-03 1.089165 0.430E-02 0.044285 0.140E-03 23.2232 18 -263.570015 0.665E-03 1.089362 0.391E-02 0.044256 0.130E-03 24.5901 19 -263.570222 0.663E-03 1.089920 0.374E-02 0.044316 0.137E-03 25.8097 20 -263.570132 0.635E-03 1.089649 0.356E-02 0.044296 0.132E-03 27.1343 22 -263.569927 0.608E-03 1.089044 0.341E-02 0.044232 0.128E-03 28.5247 24 -263.570124 0.614E-03 1.089883 0.378E-02 0.044285 0.118E-03 30.1773 26 -263.569903 0.594E-03 1.089069 0.358E-02 0.044231 0.116E-03 31.6472 27 -263.570083 0.600E-03 1.090199 0.363E-02 0.044262 0.115E-03 33.0094 28 -263.570247 0.601E-03 1.090655 0.353E-02 0.044308 0.121E-03 34.4654 29 -263.570362 0.591E-03 1.091204 0.345E-02 0.044336 0.120E-03 35.7652 31 -263.570186 0.574E-03 1.089840 0.339E-02 0.044322 0.115E-03 37.6544 32 -263.570324 0.572E-03 1.090608 0.338E-02 0.044347 0.115E-03 38.8042 33 -263.570408 0.561E-03 1.090836 0.328E-02 0.044371 0.114E-03 39.8073 34 -263.570318 0.552E-03 1.090078 0.327E-02 0.044363 0.111E-03 40.8999 36 -263.570409 0.538E-03 1.089832 0.316E-02 0.044405 0.112E-03 42.7074 38 -263.570507 0.521E-03 1.090528 0.306E-02 0.044417 0.108E-03 43.8337 40 -263.570545 0.497E-03 1.090932 0.288E-02 0.044421 0.105E-03 45.5894 41 -263.570515 0.485E-03 1.090766 0.281E-02 0.044414 0.102E-03 46.7569 42 -263.570479 0.475E-03 1.090595 0.275E-02 0.044405 0.100E-03 47.8751 43 -263.570465 0.464E-03 1.090546 0.268E-02 0.044404 0.979E-04 49.0335 45 -263.570420 0.445E-03 1.090110 0.258E-02 0.044399 0.936E-04 50.2440 47 -263.570374 0.397E-03 1.089773 0.230E-02 0.044395 0.860E-04 51.7909 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.439820700893295E-002 ------- .. >>>>> [ RES MEM : 4.204453 GB ] [ VIRT MEM : 15.321819 GB ] <<<<< .. .. >>>>> [ WALL TIME: 198.459459 s ] [ CPU TIME: 16235.906766 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.204453 GB ] [ VIRT MEM : 15.321819 GB ] <<<<< .. .. >>>>> [ WALL TIME: 198.461693 s ] [ CPU TIME: 16236.194196 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7589392255295614 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.35694706 # PT2 -0.21340045 0.00038957 # rPT2 -0.20432863 0.00037301 # # E+PT2 -263.57034751 0.00038957 # E+rPT2 -263.56127569 0.00037301 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 1.365694420766969E-002 E = -263.356947057210 Variance = 1.08938254741693 +/- 2.281729638571327E-003 PT norm = 0.210708820434582 +/- 1.997873577427940E-004 PT2 = -0.213400454754082 +/- 3.895746093369215E-004 rPT2 = -0.204328629943978 +/- 3.730134796502857E-004 E+PT2 = -263.570347511964 +/- 3.895746093369215E-004 E+rPT2 = -263.561275687154 +/- 3.730134796502857E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.55813433351 Vee = 296.898720107282 Vecp = 0.000000000000000E+000 T = 263.050926948572 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2537 -263.59923724 -0.3107 -263.60363541 -0.3721 -263.60369833 -0.4332 -263.60258217 -0.4893 -263.60186097 -0.5399 -263.60069223 -0.5800 -263.60068913 =========== =================== * Number of unique alpha determinants 20887 * Number of unique beta determinants 20892 .. >>>>> [ RES MEM : 4.199219 GB ] [ VIRT MEM : 15.312408 GB ] <<<<< .. .. >>>>> [ WALL TIME: 202.024559 s ] [ CPU TIME: 16417.596490 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) 0.3392964787781239 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.3569470572 0.013657 0.101E-01 1 -263.3969527022 0.006861 0.304E-03 2 -263.3976881412 0.006679 0.959E-05 3 -263.3977158743 0.006662 0.548E-06 4 -263.3977172870 0.006659 0.314E-07 5 -263.3977173714 0.006660 0.160E-08 6 -263.3977173761 0.006660 0.895E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.306717 GB ] [ VIRT MEM : 15.507278 GB ] <<<<< .. .. >>>>> [ WALL TIME: 203.663296 s ] [ CPU TIME: 16627.546526 s ] <<<<< .. .. >>>>> [ RES MEM : 4.169964 GB ] [ VIRT MEM : 15.292423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 203.677886 s ] [ CPU TIME: 16629.429378 s ] <<<<< .. * Energy of state 1 -263.3977173760966 * S^2 of state 1 0.6659944545906164E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.168407 GB ] [ VIRT MEM : 15.292423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 208.442534 s ] [ CPU TIME: 16803.451066 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.173012 GB ] [ VIRT MEM : 15.292423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 208.503223 s ] [ CPU TIME: 16809.464036 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * PT2 Energy denominator -263.3977173760966 .. >>>>> [ RES MEM : 4.190342 GB ] [ VIRT MEM : 15.310928 GB ] <<<<< .. .. >>>>> [ WALL TIME: 208.544509 s ] [ CPU TIME: 16814.748056 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.190342 GB ] [ VIRT MEM : 15.310928 GB ] <<<<< .. .. >>>>> [ WALL TIME: 208.547068 s ] [ CPU TIME: 16815.075946 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * Number of tasks 241315 * Number of fragmented tasks 21678 * Number of threads for PT2 128 * Memory (Gb) 3.154310341179371 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.573808 0.286E-02 0.953228 0.157E-01 0.034455 0.600E-03 8.2000 32 -263.573791 0.632E-03 0.955070 0.387E-02 0.034340 0.120E-03 9.2644 40 -263.573998 0.530E-03 0.955731 0.329E-02 0.034394 0.988E-04 10.4114 45 -263.574389 0.513E-03 0.958083 0.315E-02 0.034461 0.950E-04 11.7725 55 -263.574057 0.410E-03 0.956460 0.259E-02 0.034391 0.754E-04 13.1360 64 -263.574164 0.362E-03 0.956785 0.233E-02 0.034423 0.646E-04 14.1494 75 -263.574011 0.308E-03 0.955504 0.208E-02 0.034406 0.530E-04 15.1688 81 -263.573903 0.297E-03 0.955022 0.202E-02 0.034382 0.499E-04 16.1862 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.440640327535251E-002 ------- .. >>>>> [ RES MEM : 5.627419 GB ] [ VIRT MEM : 17.051540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 225.897485 s ] [ CPU TIME: 18962.758260 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.627419 GB ] [ VIRT MEM : 17.051540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 225.900177 s ] [ CPU TIME: 18963.102550 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8005126494029304 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.39771738 # PT2 -0.17633376 0.00027369 # rPT2 -0.17046855 0.00026459 # # E+PT2 -263.57405114 0.00027369 # E+rPT2 -263.56818593 0.00026459 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 6.659944545906164E-003 E = -263.397717376097 Variance = 0.955949474150335 +/- 1.861877440666786E-003 PT norm = 0.185489631180162 +/- 1.240536529864166E-004 PT2 = -0.176333759130688 +/- 2.736913592066934E-004 rPT2 = -0.170468549471797 +/- 2.645878431727364E-004 E+PT2 = -263.574051135227 +/- 2.736913592066934E-004 E+rPT2 = -263.568185925568 +/- 2.645878431727364E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.54999847125 Vee = 296.829738630666 Vecp = 0.000000000000000E+000 T = 263.071002244049 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2043 -263.60297552 -0.2537 -263.60088918 -0.3107 -263.60300385 -0.3721 -263.60323737 -0.4332 -263.60255432 -0.4893 -263.60203326 -0.5399 -263.60113799 =========== =================== * Number of unique alpha determinants 40775 * Number of unique beta determinants 40777 .. >>>>> [ RES MEM : 4.099663 GB ] [ VIRT MEM : 15.218857 GB ] <<<<< .. .. >>>>> [ WALL TIME: 227.455625 s ] [ CPU TIME: 19140.859206 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) 0.6731637194752693 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.3977173761 0.006660 0.564E-02 1 -263.4208314781 0.003897 0.199E-03 2 -263.4213835099 0.003877 0.151E-04 3 -263.4214231028 0.003933 0.136E-05 4 -263.4214266080 0.003940 0.104E-06 5 -263.4214268861 0.003943 0.863E-08 6 -263.4214269089 0.003945 0.730E-09 7 -263.4214269108 0.003945 0.588E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.386623 GB ] [ VIRT MEM : 15.648556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 231.104452 s ] [ CPU TIME: 19608.542218 s ] <<<<< .. .. >>>>> [ RES MEM : 4.098503 GB ] [ VIRT MEM : 15.218857 GB ] <<<<< .. .. >>>>> [ WALL TIME: 231.132687 s ] [ CPU TIME: 19612.183412 s ] <<<<< .. * Energy of state 1 -263.4214269108243 * S^2 of state 1 0.3944966612803850E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.094543 GB ] [ VIRT MEM : 15.218857 GB ] <<<<< .. .. >>>>> [ WALL TIME: 235.263773 s ] [ CPU TIME: 19779.532375 s ] <<<<< .. * Number of generators 327675 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.094543 GB ] [ VIRT MEM : 15.218857 GB ] <<<<< .. .. >>>>> [ WALL TIME: 235.341838 s ] [ CPU TIME: 19789.522524 s ] <<<<< .. * Number of selectors 327675 * pt2_n_tasks_max 33 * PT2 Energy denominator -263.4214269108243 .. >>>>> [ RES MEM : 4.133587 GB ] [ VIRT MEM : 15.259880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 235.408400 s ] [ CPU TIME: 19798.042534 s ] <<<<< .. * Number of generators 327675 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.133625 GB ] [ VIRT MEM : 15.259880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 235.413219 s ] [ CPU TIME: 19798.658719 s ] <<<<< .. * Number of selectors 327675 * pt2_n_tasks_max 33 * Number of tasks 456107 * Number of fragmented tasks 25164 * Number of threads for PT2 128 * Memory (Gb) 6.298236240632832 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.576729 0.155E-02 0.880221 0.158E-01 0.028847 0.120E-03 7.2556 9 -263.576992 0.675E-03 0.880087 0.538E-02 0.028970 0.129E-03 8.7223 11 -263.577752 0.784E-03 0.883229 0.513E-02 0.029138 0.157E-03 12.2719 19 -263.578667 0.692E-03 0.888163 0.462E-02 0.029313 0.120E-03 13.4062 22 -263.578434 0.709E-03 0.887332 0.455E-02 0.029261 0.128E-03 14.8203 24 -263.578290 0.656E-03 0.885808 0.444E-02 0.029255 0.124E-03 15.9435 28 -263.578632 0.649E-03 0.887642 0.405E-02 0.029316 0.127E-03 18.3260 32 -263.578107 0.651E-03 0.884820 0.407E-02 0.029209 0.125E-03 19.3836 34 -263.578274 0.635E-03 0.885677 0.393E-02 0.029244 0.122E-03 22.4103 41 -263.578148 0.551E-03 0.884363 0.352E-02 0.029244 0.101E-03 23.5266 47 -263.577891 0.516E-03 0.883012 0.319E-02 0.029195 0.971E-04 24.8248 50 -263.577918 0.478E-03 0.883314 0.296E-02 0.029193 0.904E-04 26.1271 55 -263.577763 0.479E-03 0.882369 0.297E-02 0.029165 0.887E-04 27.2149 59 -263.577808 0.448E-03 0.882923 0.280E-02 0.029166 0.820E-04 28.7103 68 -263.577807 0.395E-03 0.882996 0.248E-02 0.029164 0.737E-04 30.0504 75 -263.577863 0.370E-03 0.883499 0.233E-02 0.029166 0.684E-04 31.2074 79 -263.577873 0.352E-03 0.883822 0.222E-02 0.029159 0.657E-04 32.5367 84 -263.577836 0.320E-03 0.883641 0.203E-02 0.029152 0.592E-04 33.8522 91 -263.577758 0.292E-03 0.882946 0.190E-02 0.029145 0.532E-04 34.9618 94 -263.577753 0.283E-03 0.883111 0.185E-02 0.029140 0.514E-04 36.4167 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.912095926301358E-002 ------- .. >>>>> [ RES MEM : 4.443657 GB ] [ VIRT MEM : 15.590340 GB ] <<<<< .. .. >>>>> [ WALL TIME: 274.108055 s ] [ CPU TIME: 24598.674965 s ] <<<<< .. * Number of generators 327675 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.443657 GB ] [ VIRT MEM : 15.590340 GB ] <<<<< .. .. >>>>> [ WALL TIME: 274.132909 s ] [ CPU TIME: 24601.853157 s ] <<<<< .. * Number of selectors 327675 * pt2_n_tasks_max 33 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8234049345313342 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.42142691 # PT2 -0.15621625 0.00027219 # rPT2 -0.15179581 0.00026449 # # E+PT2 -263.57764316 0.00027219 # E+rPT2 -263.57322272 0.00026449 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 3.944966612803850E-003 E = -263.421426910824 Variance = 0.882440609689046 +/- 1.787796221733847E-003 PT norm = 0.170648642722448 +/- 1.437037932049372E-004 PT2 = -0.156216245435294 +/- 2.721926164451818E-004 rPT2 = -0.151795805953816 +/- 2.644904022167693E-004 E+PT2 = -263.577643156260 +/- 2.721926164451818E-004 E+rPT2 = -263.573222716778 +/- 2.644904022167693E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.54985353001 Vee = 296.782831325839 Vecp = 0.000000000000000E+000 T = 263.094055072908 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1705 -263.61416816 -0.2043 -263.60698564 -0.2537 -263.60351074 -0.3107 -263.60416675 -0.3721 -263.60403652 -0.4332 -263.60333736 -0.4893 -263.60280042 =========== =================== * Number of unique alpha determinants 72507 * Number of unique beta determinants 72518 .. >>>>> [ RES MEM : 4.603081 GB ] [ VIRT MEM : 15.772701 GB ] <<<<< .. .. >>>>> [ WALL TIME: 278.082776 s ] [ CPU TIME: 24917.546416 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) 1.298754509538412 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4214269108 0.003945 0.342E-02 1 -263.4355886707 0.003731 0.210E-03 2 -263.4360459846 0.003795 0.265E-04 3 -263.4361107490 0.003899 0.406E-05 4 -263.4361201899 0.003926 0.437E-06 5 -263.4361212085 0.003934 0.389E-07 6 -263.4361213200 0.003937 0.407E-08 7 -263.4361213307 0.003937 0.437E-09 8 -263.4361213318 0.003937 0.400E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.792213 GB ] [ VIRT MEM : 16.186798 GB ] <<<<< .. .. >>>>> [ WALL TIME: 287.751916 s ] [ CPU TIME: 26144.815323 s ] <<<<< .. .. >>>>> [ RES MEM : 4.186710 GB ] [ VIRT MEM : 15.327412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 287.802039 s ] [ CPU TIME: 26151.231631 s ] <<<<< .. * Energy of state 1 -263.4361213318078 * S^2 of state 1 0.3936981592587249E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.189114 GB ] [ VIRT MEM : 15.327412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 291.670798 s ] [ CPU TIME: 26291.732139 s ] <<<<< .. * Number of generators 655354 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.823902 GB ] [ VIRT MEM : 14.944126 GB ] <<<<< .. .. >>>>> [ WALL TIME: 291.933700 s ] [ CPU TIME: 26325.382639 s ] <<<<< .. * Number of selectors 655354 * pt2_n_tasks_max 66 * PT2 Energy denominator -263.4361213318078 .. >>>>> [ RES MEM : 3.691296 GB ] [ VIRT MEM : 14.814774 GB ] <<<<< .. .. >>>>> [ WALL TIME: 292.227474 s ] [ CPU TIME: 26362.982171 s ] <<<<< .. * Number of generators 655354 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.691547 GB ] [ VIRT MEM : 14.814774 GB ] <<<<< .. .. >>>>> [ WALL TIME: 292.236495 s ] [ CPU TIME: 26364.137257 s ] <<<<< .. * Number of selectors 655354 * pt2_n_tasks_max 66 * Number of tasks 905049 * Number of fragmented tasks 27443 * Number of threads for PT2 128 * Memory (Gb) 12.58615466795862 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.578844 0.379E-02 0.836449 0.287E-01 0.025506 0.432E-03 11.6958 4 -263.579841 0.277E-02 0.842496 0.204E-01 0.025679 0.346E-03 14.4759 5 -263.581245 0.258E-02 0.851707 0.185E-01 0.025891 0.344E-03 16.1841 6 -263.582015 0.226E-02 0.854995 0.153E-01 0.026068 0.347E-03 18.4639 7 -263.580918 0.221E-02 0.847504 0.150E-01 0.025907 0.335E-03 20.7505 8 -263.581352 0.198E-02 0.849765 0.132E-01 0.025987 0.311E-03 23.3384 9 -263.580872 0.181E-02 0.846613 0.120E-01 0.025921 0.281E-03 28.2964 12 -263.581376 0.149E-02 0.850632 0.106E-01 0.025987 0.219E-03 30.2693 13 -263.581448 0.137E-02 0.851820 0.978E-02 0.025988 0.201E-03 32.3684 14 -263.581114 0.131E-02 0.849248 0.941E-02 0.025946 0.191E-03 35.7675 17 -263.580948 0.109E-02 0.847077 0.779E-02 0.025952 0.161E-03 38.1860 19 -263.580769 0.105E-02 0.845329 0.710E-02 0.025933 0.173E-03 43.4872 20 -263.580999 0.102E-02 0.846903 0.692E-02 0.025970 0.168E-03 44.6001 21 -263.580745 0.100E-02 0.845512 0.672E-02 0.025919 0.168E-03 45.9742 22 -263.580779 0.955E-03 0.846431 0.647E-02 0.025905 0.160E-03 47.0275 23 -263.580877 0.918E-03 0.846624 0.618E-02 0.025933 0.156E-03 48.2226 24 -263.580678 0.901E-03 0.845256 0.607E-02 0.025906 0.152E-03 51.8528 25 -263.580645 0.864E-03 0.845019 0.583E-02 0.025900 0.146E-03 53.1377 28 -263.580676 0.839E-03 0.844385 0.554E-02 0.025934 0.143E-03 54.9906 29 -263.580802 0.819E-03 0.844976 0.538E-02 0.025960 0.140E-03 56.9045 30 -263.580837 0.792E-03 0.845160 0.520E-02 0.025966 0.135E-03 59.4578 32 -263.580912 0.761E-03 0.845161 0.499E-02 0.025996 0.132E-03 61.0646 33 -263.580870 0.738E-03 0.844693 0.485E-02 0.025994 0.128E-03 63.9343 34 -263.580824 0.726E-03 0.843968 0.479E-02 0.026002 0.124E-03 66.1517 35 -263.580887 0.708E-03 0.844133 0.465E-02 0.026018 0.122E-03 68.9531 39 -263.580922 0.609E-03 0.844710 0.404E-02 0.026010 0.104E-03 71.4043 40 -263.580896 0.594E-03 0.844473 0.394E-02 0.026008 0.102E-03 73.0375 41 -263.580823 0.584E-03 0.843950 0.388E-02 0.025997 0.999E-04 74.3475 42 -263.580853 0.571E-03 0.843742 0.379E-02 0.026013 0.988E-04 75.9690 43 -263.580803 0.559E-03 0.843631 0.371E-02 0.026000 0.973E-04 77.9278 44 -263.581000 0.569E-03 0.844763 0.373E-02 0.026033 0.985E-04 79.5990 45 -263.580986 0.557E-03 0.844575 0.365E-02 0.026031 0.963E-04 80.6674 47 -263.580837 0.538E-03 0.843499 0.359E-02 0.026008 0.919E-04 82.5140 48 -263.580745 0.535E-03 0.842907 0.356E-02 0.025994 0.911E-04 86.8068 52 -263.580855 0.509E-03 0.843318 0.335E-02 0.026022 0.871E-04 88.4723 54 -263.580808 0.495E-03 0.843021 0.327E-02 0.026014 0.844E-04 95.3272 62 -263.580865 0.453E-03 0.843040 0.298E-02 0.026032 0.805E-04 97.0133 63 -263.580812 0.448E-03 0.842811 0.294E-02 0.026021 0.800E-04 99.2075 67 -263.580819 0.439E-03 0.842627 0.291E-02 0.026031 0.765E-04 100.2710 68 -263.580805 0.432E-03 0.842480 0.287E-02 0.026030 0.754E-04 105.0325 73 -263.580750 0.415E-03 0.842346 0.278E-02 0.026018 0.726E-04 106.3909 74 -263.580715 0.411E-03 0.842021 0.276E-02 0.026015 0.717E-04 107.7086 76 -263.580708 0.400E-03 0.841866 0.269E-02 0.026018 0.699E-04 108.7671 78 -263.580760 0.413E-03 0.842063 0.279E-02 0.026030 0.711E-04 111.7167 80 -263.580729 0.403E-03 0.841869 0.273E-02 0.026025 0.694E-04 113.2946 81 -263.580697 0.399E-03 0.841714 0.270E-02 0.026020 0.688E-04 115.1449 86 -263.580739 0.385E-03 0.842229 0.258E-02 0.026018 0.674E-04 118.1251 87 -263.580746 0.381E-03 0.842217 0.255E-02 0.026021 0.667E-04 119.1392 88 -263.580718 0.377E-03 0.842108 0.252E-02 0.026015 0.662E-04 120.1651 92 -263.580645 0.365E-03 0.841392 0.245E-02 0.026011 0.631E-04 124.2473 93 -263.580693 0.364E-03 0.841655 0.244E-02 0.026019 0.630E-04 126.8403 101 -263.580633 0.347E-03 0.840987 0.233E-02 0.026019 0.597E-04 128.2123 103 -263.580549 0.345E-03 0.840545 0.231E-02 0.026003 0.597E-04 132.2946 106 -263.580618 0.338E-03 0.840676 0.225E-02 0.026024 0.592E-04 133.7632 109 -263.580580 0.331E-03 0.840623 0.219E-02 0.026013 0.580E-04 134.7728 111 -263.580498 0.330E-03 0.840050 0.219E-02 0.026001 0.575E-04 140.2433 117 -263.580677 0.339E-03 0.841075 0.224E-02 0.026032 0.584E-04 142.4678 123 -263.580583 0.337E-03 0.840535 0.221E-02 0.026016 0.581E-04 144.4270 124 -263.580583 0.334E-03 0.840446 0.219E-02 0.026018 0.577E-04 148.4594 128 -263.580580 0.329E-03 0.840181 0.212E-02 0.026025 0.575E-04 149.9264 133 -263.580560 0.321E-03 0.839826 0.206E-02 0.026030 0.565E-04 151.3057 135 -263.580530 0.317E-03 0.839580 0.204E-02 0.026026 0.558E-04 152.7008 137 -263.580446 0.300E-03 0.838941 0.196E-02 0.026015 0.526E-04 154.0597 138 -263.580439 0.298E-03 0.838905 0.194E-02 0.026014 0.522E-04 155.5594 139 -263.580433 0.296E-03 0.838888 0.193E-02 0.026012 0.519E-04 157.2491 143 -263.580455 0.288E-03 0.838957 0.188E-02 0.026018 0.506E-04 159.3180 144 -263.580393 0.293E-03 0.838576 0.191E-02 0.026007 0.514E-04 160.7454 148 -263.580413 0.276E-03 0.838710 0.181E-02 0.026010 0.476E-04 161.7711 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.600297819077150E-002 ------- .. >>>>> [ RES MEM : 3.353039 GB ] [ VIRT MEM : 14.519169 GB ] <<<<< .. .. >>>>> [ WALL TIME: 458.509691 s ] [ CPU TIME: 47241.038302 s ] <<<<< .. * Number of generators 655354 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.343266 GB ] [ VIRT MEM : 14.499863 GB ] <<<<< .. .. >>>>> [ WALL TIME: 458.533778 s ] [ CPU TIME: 47244.121106 s ] <<<<< .. * Number of selectors 655354 * pt2_n_tasks_max 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8371035595843350 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.43612133 # PT2 -0.14424473 0.00027100 # rPT2 -0.14058900 0.00026413 # # E+PT2 -263.58036606 0.00027100 # E+rPT2 -263.57671033 0.00026413 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 3.936981592587249E-003 E = -263.436121331808 Variance = 0.838390652891680 +/- 1.777637880778996E-003 PT norm = 0.161254389679077 +/- 1.447658077267358E-004 PT2 = -0.144244732717359 +/- 2.709950638526461E-004 rPT2 = -0.140589000016078 +/- 2.641269758597701E-004 E+PT2 = -263.580366064525 +/- 2.709950638526461E-004 E+rPT2 = -263.576710331824 +/- 2.641269758597701E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.55615377336 Vee = 296.750077888477 Vecp = 0.000000000000000E+000 T = 263.118414332630 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1518 -263.62046234 -0.1705 -263.61647780 -0.2043 -263.60974726 -0.2537 -263.60570386 -0.3107 -263.60552314 -0.3721 -263.60508313 -0.4332 -263.60430288 =========== =================== * Number of unique alpha determinants 118464 * Number of unique beta determinants 118486 .. >>>>> [ RES MEM : 3.304390 GB ] [ VIRT MEM : 14.481979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 463.950038 s ] [ CPU TIME: 47791.716739 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) 2.458006259053946 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4361213318 0.003937 0.259E-02 1 -263.4473525862 0.004393 0.205E-03 2 -263.4476843471 0.004460 0.226E-04 3 -263.4477524651 0.004592 0.472E-05 4 -263.4477648068 0.004632 0.743E-06 5 -263.4477667205 0.004642 0.915E-07 6 -263.4477669760 0.004649 0.108E-07 7 -263.4477670065 0.004652 0.144E-08 8 -263.4477670104 0.004653 0.183E-09 9 -263.4477670109 0.004654 0.215E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.876614 GB ] [ VIRT MEM : 16.520649 GB ] <<<<< .. .. >>>>> [ WALL TIME: 488.470679 s ] [ CPU TIME: 50646.930128 s ] <<<<< .. .. >>>>> [ RES MEM : 3.607048 GB ] [ VIRT MEM : 14.801888 GB ] <<<<< .. .. >>>>> [ WALL TIME: 488.576684 s ] [ CPU TIME: 50660.497744 s ] <<<<< .. * Energy of state 1 -263.4477670109108 * S^2 of state 1 0.4653640588746425E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.407322 GB ] [ VIRT MEM : 14.587025 GB ] <<<<< .. .. >>>>> [ WALL TIME: 495.543057 s ] [ CPU TIME: 50790.013944 s ] <<<<< .. * Number of generators 1310718 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.298477 GB ] [ VIRT MEM : 14.456051 GB ] <<<<< .. .. >>>>> [ WALL TIME: 496.049391 s ] [ CPU TIME: 50854.822101 s ] <<<<< .. * Number of selectors 1310718 * pt2_n_tasks_max 132 * PT2 Energy denominator -263.4477670109108 .. >>>>> [ RES MEM : 3.498268 GB ] [ VIRT MEM : 14.682121 GB ] <<<<< .. .. >>>>> [ WALL TIME: 496.458676 s ] [ CPU TIME: 50907.206983 s ] <<<<< .. * Number of generators 1310718 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.507835 GB ] [ VIRT MEM : 14.692867 GB ] <<<<< .. .. >>>>> [ WALL TIME: 496.477970 s ] [ CPU TIME: 50909.674159 s ] <<<<< .. * Number of selectors 1310718 * pt2_n_tasks_max 132 * Number of tasks 1722168 * Number of fragmented tasks 29287 * Number of threads for PT2 128 * Memory (Gb) 25.16199172981083 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.582210 0.169E-02 0.797306 0.140E-01 0.023616 0.267E-03 46.8705 4 -263.581466 0.141E-02 0.791173 0.114E-01 0.023557 0.197E-03 58.1233 5 -263.581358 0.107E-02 0.792012 0.868E-02 0.023486 0.167E-03 66.6775 6 -263.581096 0.908E-03 0.791938 0.699E-02 0.023401 0.162E-03 78.7352 7 -263.581659 0.961E-03 0.797262 0.807E-02 0.023461 0.150E-03 87.8918 8 -263.581842 0.852E-03 0.797788 0.696E-02 0.023504 0.144E-03 98.8715 9 -263.582213 0.849E-03 0.799831 0.652E-02 0.023584 0.149E-03 110.0035 10 -263.582303 0.762E-03 0.799035 0.586E-02 0.023637 0.144E-03 114.1797 11 -263.582380 0.692E-03 0.799882 0.536E-02 0.023643 0.130E-03 118.0960 12 -263.582491 0.640E-03 0.801392 0.512E-02 0.023636 0.118E-03 127.0583 13 -263.582282 0.599E-03 0.799795 0.480E-02 0.023609 0.107E-03 133.0858 14 -263.582143 0.572E-03 0.798265 0.470E-02 0.023604 0.990E-04 143.0142 15 -263.582580 0.694E-03 0.801595 0.553E-02 0.023659 0.108E-03 151.4449 17 -263.583229 0.787E-03 0.805602 0.563E-02 0.023772 0.133E-03 156.0170 18 -263.583193 0.743E-03 0.805560 0.530E-02 0.023757 0.126E-03 163.6558 19 -263.583195 0.702E-03 0.805323 0.501E-02 0.023765 0.119E-03 176.9640 20 -263.583127 0.669E-03 0.804586 0.481E-02 0.023761 0.113E-03 185.4146 21 -263.583527 0.754E-03 0.806968 0.517E-02 0.023829 0.128E-03 186.7708 22 -263.583666 0.725E-03 0.807380 0.490E-02 0.023862 0.125E-03 193.5764 23 -263.583741 0.697E-03 0.807881 0.471E-02 0.023873 0.120E-03 196.2400 24 -263.583523 0.702E-03 0.806279 0.479E-02 0.023845 0.118E-03 205.7711 25 -263.583422 0.681E-03 0.805355 0.469E-02 0.023833 0.114E-03 207.8649 27 -263.583282 0.636E-03 0.804032 0.438E-02 0.023827 0.106E-03 217.4213 28 -263.583203 0.618E-03 0.803995 0.422E-02 0.023802 0.106E-03 226.4381 29 -263.583281 0.601E-03 0.804415 0.409E-02 0.023817 0.103E-03 234.7100 30 -263.583315 0.582E-03 0.804547 0.395E-02 0.023827 0.100E-03 245.5102 31 -263.583308 0.562E-03 0.804636 0.382E-02 0.023823 0.968E-04 249.0309 32 -263.583140 0.570E-03 0.803520 0.387E-02 0.023797 0.972E-04 256.0303 33 -263.583172 0.555E-03 0.803798 0.378E-02 0.023800 0.944E-04 259.5975 34 -263.583169 0.538E-03 0.804326 0.371E-02 0.023783 0.932E-04 268.9869 35 -263.583280 0.534E-03 0.805184 0.370E-02 0.023801 0.923E-04 274.5267 36 -263.583266 0.519E-03 0.804985 0.360E-02 0.023803 0.897E-04 279.1813 37 -263.583340 0.510E-03 0.805460 0.353E-02 0.023814 0.879E-04 283.4708 38 -263.583233 0.498E-03 0.804592 0.346E-02 0.023803 0.850E-04 285.5612 39 -263.583152 0.492E-03 0.803897 0.344E-02 0.023796 0.830E-04 289.2064 40 -263.583086 0.484E-03 0.803590 0.337E-02 0.023781 0.824E-04 293.7841 41 -263.582988 0.482E-03 0.803132 0.332E-02 0.023761 0.828E-04 302.3035 42 -263.582852 0.490E-03 0.802435 0.331E-02 0.023733 0.855E-04 309.5050 43 -263.582902 0.481E-03 0.802822 0.326E-02 0.023739 0.837E-04 319.8726 44 -263.582842 0.468E-03 0.802694 0.316E-02 0.023721 0.822E-04 322.8785 45 -263.582677 0.487E-03 0.801604 0.328E-02 0.023696 0.843E-04 324.9717 47 -263.582474 0.483E-03 0.800316 0.325E-02 0.023663 0.839E-04 334.7570 48 -263.582325 0.496E-03 0.799298 0.334E-02 0.023641 0.850E-04 340.0033 49 -263.582229 0.495E-03 0.798906 0.329E-02 0.023620 0.858E-04 341.8282 50 -263.582154 0.491E-03 0.798291 0.329E-02 0.023613 0.843E-04 347.4084 51 -263.582039 0.495E-03 0.797438 0.333E-02 0.023598 0.840E-04 351.7325 52 -263.582027 0.492E-03 0.797583 0.330E-02 0.023589 0.835E-04 355.5283 53 -263.582214 0.517E-03 0.798707 0.343E-02 0.023620 0.877E-04 356.7538 54 -263.582333 0.522E-03 0.799462 0.345E-02 0.023639 0.881E-04 360.9798 55 -263.582360 0.513E-03 0.799809 0.340E-02 0.023639 0.865E-04 367.3592 58 -263.582521 0.510E-03 0.801006 0.339E-02 0.023661 0.859E-04 374.1459 59 -263.582452 0.506E-03 0.800822 0.334E-02 0.023643 0.864E-04 376.5420 60 -263.582484 0.510E-03 0.800992 0.334E-02 0.023650 0.870E-04 379.1045 62 -263.582437 0.494E-03 0.801051 0.323E-02 0.023634 0.849E-04 383.7809 63 -263.582432 0.486E-03 0.800889 0.318E-02 0.023637 0.836E-04 390.2453 67 -263.582329 0.467E-03 0.800236 0.307E-02 0.023620 0.802E-04 392.4794 68 -263.582399 0.466E-03 0.800591 0.304E-02 0.023634 0.801E-04 397.8179 69 -263.582357 0.461E-03 0.800270 0.302E-02 0.023629 0.791E-04 399.9672 70 -263.582446 0.461E-03 0.801245 0.308E-02 0.023631 0.776E-04 401.5993 71 -263.582420 0.455E-03 0.801239 0.303E-02 0.023622 0.771E-04 408.3189 73 -263.582348 0.445E-03 0.800847 0.297E-02 0.023610 0.756E-04 411.3372 74 -263.582377 0.440E-03 0.801128 0.294E-02 0.023612 0.746E-04 417.2309 75 -263.582467 0.444E-03 0.801439 0.292E-02 0.023633 0.766E-04 420.9350 76 -263.582645 0.452E-03 0.802599 0.294E-02 0.023660 0.784E-04 422.6678 77 -263.582704 0.450E-03 0.802966 0.292E-02 0.023670 0.780E-04 430.7027 80 -263.582563 0.455E-03 0.801933 0.295E-02 0.023650 0.785E-04 438.9057 82 -263.582510 0.445E-03 0.801457 0.290E-02 0.023645 0.767E-04 444.9318 84 -263.582559 0.438E-03 0.801774 0.286E-02 0.023654 0.754E-04 447.6610 86 -263.582570 0.423E-03 0.801940 0.275E-02 0.023651 0.727E-04 453.1554 87 -263.582526 0.420E-03 0.801705 0.273E-02 0.023642 0.724E-04 457.2967 88 -263.582458 0.421E-03 0.801287 0.273E-02 0.023631 0.725E-04 460.1014 89 -263.582419 0.418E-03 0.800933 0.272E-02 0.023626 0.718E-04 461.6905 90 -263.582479 0.418E-03 0.801272 0.271E-02 0.023638 0.719E-04 462.8121 91 -263.582469 0.413E-03 0.801180 0.269E-02 0.023637 0.711E-04 468.7880 92 -263.582453 0.409E-03 0.801090 0.266E-02 0.023634 0.704E-04 470.7781 93 -263.582554 0.412E-03 0.801594 0.264E-02 0.023655 0.720E-04 474.0822 95 -263.582548 0.414E-03 0.801407 0.265E-02 0.023658 0.721E-04 480.5821 97 -263.582576 0.410E-03 0.801431 0.262E-02 0.023667 0.719E-04 486.8953 100 -263.582537 0.401E-03 0.801051 0.255E-02 0.023664 0.708E-04 490.2143 103 -263.582522 0.393E-03 0.801087 0.249E-02 0.023657 0.698E-04 496.4250 104 -263.582557 0.391E-03 0.801317 0.247E-02 0.023663 0.694E-04 502.2049 105 -263.582588 0.388E-03 0.801538 0.245E-02 0.023668 0.691E-04 507.0305 106 -263.582663 0.392E-03 0.801940 0.246E-02 0.023682 0.699E-04 508.6788 109 -263.582749 0.386E-03 0.802325 0.240E-02 0.023699 0.690E-04 514.6935 111 -263.582714 0.380E-03 0.802106 0.237E-02 0.023693 0.679E-04 517.4024 113 -263.582692 0.373E-03 0.801855 0.233E-02 0.023692 0.668E-04 523.1831 114 -263.582734 0.372E-03 0.802097 0.233E-02 0.023699 0.666E-04 524.7191 115 -263.582768 0.371E-03 0.802296 0.231E-02 0.023705 0.663E-04 526.9658 116 -263.582824 0.372E-03 0.802611 0.232E-02 0.023716 0.665E-04 528.3173 117 -263.582792 0.370E-03 0.802413 0.230E-02 0.023710 0.661E-04 530.9742 118 -263.582841 0.372E-03 0.802794 0.232E-02 0.023716 0.660E-04 532.0772 120 -263.582953 0.382E-03 0.803565 0.238E-02 0.023732 0.673E-04 537.9243 122 -263.582941 0.376E-03 0.803408 0.235E-02 0.023731 0.663E-04 539.8175 123 -263.582934 0.373E-03 0.803392 0.233E-02 0.023730 0.657E-04 544.5243 124 -263.582904 0.371E-03 0.803283 0.231E-02 0.023722 0.656E-04 550.8235 125 -263.582910 0.368E-03 0.803281 0.229E-02 0.023724 0.651E-04 555.4738 126 -263.582884 0.366E-03 0.803190 0.228E-02 0.023718 0.649E-04 556.5364 127 -263.582876 0.364E-03 0.803131 0.226E-02 0.023717 0.643E-04 557.8485 128 -263.582919 0.363E-03 0.803388 0.225E-02 0.023724 0.642E-04 560.7193 131 -263.582901 0.353E-03 0.803325 0.219E-02 0.023721 0.623E-04 565.4510 132 -263.582907 0.350E-03 0.803427 0.218E-02 0.023721 0.618E-04 567.0830 134 -263.582860 0.349E-03 0.803128 0.216E-02 0.023713 0.618E-04 568.9503 135 -263.582879 0.347E-03 0.803263 0.215E-02 0.023715 0.614E-04 572.8473 137 -263.582875 0.343E-03 0.803241 0.213E-02 0.023715 0.607E-04 578.5344 138 -263.582913 0.341E-03 0.803437 0.212E-02 0.023723 0.601E-04 582.5287 141 -263.582875 0.339E-03 0.803256 0.210E-02 0.023716 0.596E-04 584.9624 142 -263.582876 0.336E-03 0.803258 0.208E-02 0.023716 0.592E-04 587.2071 143 -263.582876 0.334E-03 0.803196 0.207E-02 0.023717 0.588E-04 589.9660 144 -263.582887 0.332E-03 0.803177 0.205E-02 0.023721 0.585E-04 592.4693 145 -263.582878 0.329E-03 0.803131 0.204E-02 0.023720 0.582E-04 593.4705 146 -263.582860 0.328E-03 0.803066 0.203E-02 0.023715 0.579E-04 596.2478 147 -263.582849 0.317E-03 0.802987 0.197E-02 0.023713 0.561E-04 598.3209 149 -263.582827 0.313E-03 0.802795 0.195E-02 0.023711 0.554E-04 601.7906 151 -263.582786 0.310E-03 0.802577 0.193E-02 0.023703 0.549E-04 603.9012 152 -263.582784 0.308E-03 0.802644 0.192E-02 0.023701 0.546E-04 607.7914 153 -263.582810 0.307E-03 0.802796 0.191E-02 0.023706 0.545E-04 613.4069 154 -263.582788 0.306E-03 0.802674 0.190E-02 0.023701 0.543E-04 614.6548 155 -263.582817 0.306E-03 0.802834 0.190E-02 0.023707 0.542E-04 617.1338 156 -263.582783 0.306E-03 0.802580 0.190E-02 0.023702 0.541E-04 620.1217 158 -263.582759 0.304E-03 0.802352 0.189E-02 0.023700 0.538E-04 623.4107 159 -263.582756 0.302E-03 0.802346 0.188E-02 0.023699 0.535E-04 625.6120 160 -263.582719 0.302E-03 0.802083 0.188E-02 0.023694 0.534E-04 628.3493 162 -263.582747 0.299E-03 0.802160 0.186E-02 0.023701 0.530E-04 631.6011 163 -263.582750 0.297E-03 0.802129 0.185E-02 0.023703 0.527E-04 633.7409 165 -263.582780 0.295E-03 0.802352 0.184E-02 0.023707 0.522E-04 636.9001 167 -263.582721 0.295E-03 0.801991 0.183E-02 0.023697 0.523E-04 640.1131 168 -263.582728 0.294E-03 0.801997 0.182E-02 0.023699 0.521E-04 641.6590 169 -263.582755 0.293E-03 0.802131 0.182E-02 0.023704 0.521E-04 644.1154 170 -263.582735 0.292E-03 0.801986 0.181E-02 0.023701 0.518E-04 647.4821 171 -263.582717 0.292E-03 0.801993 0.182E-02 0.023695 0.516E-04 649.8722 172 -263.582756 0.293E-03 0.802181 0.182E-02 0.023703 0.520E-04 652.4296 174 -263.582803 0.292E-03 0.802429 0.181E-02 0.023712 0.519E-04 654.4274 175 -263.582793 0.290E-03 0.802386 0.180E-02 0.023710 0.516E-04 657.9302 176 -263.582794 0.289E-03 0.802400 0.179E-02 0.023710 0.513E-04 660.6123 177 -263.582793 0.287E-03 0.802414 0.178E-02 0.023709 0.510E-04 661.7841 180 -263.582751 0.282E-03 0.801916 0.174E-02 0.023708 0.505E-04 664.6993 181 -263.582759 0.281E-03 0.802010 0.173E-02 0.023708 0.502E-04 666.4545 182 -263.582745 0.280E-03 0.801890 0.172E-02 0.023707 0.499E-04 669.8545 187 -263.582741 0.273E-03 0.801781 0.168E-02 0.023709 0.489E-04 671.1975 188 -263.582731 0.272E-03 0.801770 0.167E-02 0.023706 0.487E-04 675.9793 190 -263.582676 0.273E-03 0.801243 0.169E-02 0.023702 0.487E-04 677.4136 191 -263.582670 0.272E-03 0.801167 0.168E-02 0.023702 0.484E-04 681.5722 192 -263.582643 0.272E-03 0.801026 0.168E-02 0.023697 0.484E-04 683.1273 193 -263.582673 0.272E-03 0.801210 0.168E-02 0.023702 0.484E-04 685.6571 196 -263.582631 0.270E-03 0.800861 0.167E-02 0.023697 0.481E-04 689.9764 198 -263.582658 0.268E-03 0.801014 0.166E-02 0.023702 0.478E-04 692.6535 199 -263.582664 0.267E-03 0.801055 0.165E-02 0.023703 0.476E-04 695.3955 206 -263.582643 0.261E-03 0.800819 0.161E-02 0.023703 0.464E-04 697.2775 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.369504767068112E-002 ------- .. >>>>> [ RES MEM : 4.363686 GB ] [ VIRT MEM : 15.618538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1200.620927 s ] [ CPU TIME: 140218.695005 s ] <<<<< .. * Number of generators 1310718 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.289471 GB ] [ VIRT MEM : 15.519932 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1200.662432 s ] [ CPU TIME: 140224.008080 s ] <<<<< .. * Number of selectors 1310718 * pt2_n_tasks_max 132 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8478890019018722 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.44776701 # PT2 -0.13482047 0.00025903 # rPT2 -0.13169984 0.00025304 # # E+PT2 -263.58258748 0.00025903 # E+rPT2 -263.57946685 0.00025304 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 4.653640588746425E-003 E = -263.447767010911 Variance = 0.800413498036629 +/- 1.602984118841922E-003 PT norm = 0.153931957925186 +/- 1.495593064977598E-004 PT2 = -0.134820473559245 +/- 2.590322897342108E-004 rPT2 = -0.131699839582125 +/- 2.530365760033847E-004 E+PT2 = -263.582587484470 +/- 2.590322897342108E-004 E+rPT2 = -263.579466850493 +/- 2.530365760033847E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.56261688191 Vee = 296.722004739519 Vecp = 0.000000000000000E+000 T = 263.141304911040 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1406 -263.62030682 -0.1518 -263.62039285 -0.1705 -263.61762674 -0.2043 -263.61164480 -0.2537 -263.60742176 -0.3107 -263.60672926 -0.3721 -263.60606880 =========== =================== * Number of unique alpha determinants 189314 * Number of unique beta determinants 189237 .. >>>>> [ RES MEM : 3.641163 GB ] [ VIRT MEM : 15.304611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1208.496589 s ] [ CPU TIME: 141143.818915 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) 4.665715258568525 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4477670109 0.004654 0.232E-02 1 -263.4583349527 0.005349 0.136E-03 2 -263.4585652031 0.005355 0.154E-04 3 -263.4586098797 0.005464 0.347E-05 4 -263.4586190356 0.005503 0.676E-06 5 -263.4586207538 0.005508 0.109E-06 6 -263.4586210425 0.005511 0.172E-07 7 -263.4586210928 0.005514 0.350E-08 8 -263.4586211022 0.005516 0.576E-09 9 -263.4586211039 0.005517 0.935E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 6.331051 GB ] [ VIRT MEM : 18.878036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1261.160435 s ] [ CPU TIME: 146943.004173 s ] <<<<< .. .. >>>>> [ RES MEM : 3.713818 GB ] [ VIRT MEM : 15.354584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1261.386782 s ] [ CPU TIME: 146962.347706 s ] <<<<< .. * Energy of state 1 -263.4586211039497 * S^2 of state 1 0.5516798330707407E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.482510 GB ] [ VIRT MEM : 15.118214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1278.523283 s ] [ CPU TIME: 147187.530201 s ] <<<<< .. * Number of generators 2621436 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.607143 GB ] [ VIRT MEM : 15.252666 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1279.242805 s ] [ CPU TIME: 147269.109408 s ] <<<<< .. * Number of selectors 2621436 * pt2_n_tasks_max 263 * PT2 Energy denominator -263.4586211039497 .. >>>>> [ RES MEM : 3.996254 GB ] [ VIRT MEM : 15.670479 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1280.139930 s ] [ CPU TIME: 147380.289200 s ] <<<<< .. * Number of generators 2621436 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.015717 GB ] [ VIRT MEM : 15.691967 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1280.179110 s ] [ CPU TIME: 147383.435527 s ] <<<<< .. * Number of selectors 2621436 * pt2_n_tasks_max 263 * Number of tasks 3313267 * Number of fragmented tasks 30594 * Number of threads for PT2 128 * Memory (Gb) 50.31359919056296 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.578577 0.334E-02 0.727286 0.213E-01 0.020625 0.560E-03 135.9689 4 -263.578914 0.227E-02 0.728790 0.142E-01 0.020685 0.387E-03 173.8207 5 -263.579432 0.180E-02 0.731511 0.111E-01 0.020805 0.319E-03 204.3486 6 -263.579956 0.156E-02 0.736981 0.106E-01 0.020828 0.262E-03 237.5216 7 -263.579987 0.131E-02 0.737249 0.890E-02 0.020821 0.219E-03 266.4809 8 -263.580540 0.127E-02 0.739569 0.800E-02 0.020942 0.227E-03 300.2416 9 -263.580597 0.111E-02 0.739644 0.702E-02 0.020962 0.201E-03 333.5122 10 -263.581242 0.121E-02 0.742179 0.687E-02 0.021108 0.238E-03 342.0278 11 -263.581467 0.112E-02 0.744780 0.675E-02 0.021116 0.215E-03 356.2402 12 -263.582029 0.117E-02 0.748411 0.718E-02 0.021206 0.216E-03 384.5273 13 -263.581613 0.116E-02 0.745616 0.718E-02 0.021138 0.210E-03 403.6067 14 -263.581777 0.108E-02 0.746944 0.678E-02 0.021156 0.195E-03 433.8505 15 -263.581930 0.102E-02 0.747248 0.645E-02 0.021202 0.182E-03 459.2649 17 -263.581374 0.987E-03 0.744022 0.635E-02 0.021102 0.175E-03 475.9353 18 -263.581334 0.930E-03 0.743564 0.600E-02 0.021098 0.164E-03 496.2652 19 -263.581681 0.947E-03 0.745607 0.604E-02 0.021158 0.167E-03 526.5676 20 -263.581703 0.901E-03 0.745742 0.574E-02 0.021164 0.159E-03 553.8605 21 -263.581648 0.858E-03 0.745224 0.548E-02 0.021159 0.151E-03 562.0207 22 -263.581549 0.824E-03 0.744643 0.526E-02 0.021139 0.146E-03 579.8576 23 -263.581723 0.806E-03 0.746213 0.526E-02 0.021154 0.140E-03 587.3750 24 -263.581733 0.772E-03 0.746232 0.504E-02 0.021157 0.134E-03 606.5664 25 -263.581941 0.762E-03 0.747250 0.494E-02 0.021199 0.133E-03 617.6667 26 -263.581692 0.774E-03 0.745989 0.492E-02 0.021150 0.137E-03 622.2179 27 -263.581564 0.756E-03 0.745274 0.478E-02 0.021124 0.134E-03 647.7344 28 -263.581649 0.733E-03 0.745866 0.465E-02 0.021133 0.129E-03 674.5678 29 -263.582175 0.884E-03 0.749321 0.568E-02 0.021214 0.149E-03 702.2114 30 -263.582285 0.861E-03 0.749932 0.552E-02 0.021235 0.145E-03 725.7412 31 -263.582349 0.835E-03 0.750479 0.536E-02 0.021242 0.141E-03 731.8653 32 -263.582565 0.843E-03 0.751659 0.539E-02 0.021282 0.142E-03 761.9540 33 -263.582568 0.817E-03 0.751832 0.523E-02 0.021279 0.138E-03 775.8704 34 -263.582640 0.795E-03 0.752281 0.509E-02 0.021288 0.134E-03 806.0809 35 -263.582645 0.772E-03 0.752359 0.494E-02 0.021287 0.130E-03 812.8308 36 -263.582924 0.801E-03 0.753980 0.507E-02 0.021336 0.136E-03 824.0452 37 -263.583016 0.773E-03 0.754733 0.491E-02 0.021347 0.131E-03 830.5664 38 -263.582856 0.769E-03 0.753688 0.489E-02 0.021324 0.130E-03 840.3572 39 -263.582863 0.749E-03 0.754002 0.477E-02 0.021317 0.126E-03 849.3127 40 -263.582862 0.730E-03 0.754134 0.465E-02 0.021315 0.123E-03 858.3292 41 -263.583010 0.727E-03 0.755377 0.471E-02 0.021333 0.122E-03 880.2917 42 -263.583072 0.715E-03 0.755928 0.469E-02 0.021340 0.118E-03 910.3281 43 -263.583199 0.709E-03 0.756842 0.467E-02 0.021357 0.117E-03 932.4090 44 -263.583162 0.694E-03 0.756521 0.458E-02 0.021355 0.114E-03 938.6603 45 -263.583248 0.684E-03 0.757444 0.457E-02 0.021358 0.111E-03 950.3597 46 -263.583238 0.673E-03 0.757447 0.450E-02 0.021357 0.109E-03 954.5239 47 -263.583259 0.658E-03 0.757628 0.441E-02 0.021358 0.107E-03 974.7743 48 -263.583221 0.645E-03 0.757470 0.431E-02 0.021349 0.105E-03 982.5588 49 -263.583171 0.635E-03 0.757112 0.425E-02 0.021342 0.103E-03 992.7504 50 -263.583364 0.651E-03 0.758091 0.428E-02 0.021380 0.108E-03 1011.3930 51 -263.583534 0.661E-03 0.759176 0.433E-02 0.021407 0.109E-03 1025.0126 52 -263.583567 0.649E-03 0.759348 0.425E-02 0.021412 0.107E-03 1031.0419 53 -263.583541 0.637E-03 0.759132 0.418E-02 0.021409 0.105E-03 1040.7454 54 -263.583537 0.625E-03 0.759178 0.410E-02 0.021408 0.103E-03 1053.6055 55 -263.583448 0.627E-03 0.758323 0.413E-02 0.021403 0.103E-03 1060.8352 56 -263.583505 0.618E-03 0.758652 0.407E-02 0.021413 0.101E-03 1068.7879 57 -263.583581 0.612E-03 0.759105 0.402E-02 0.021425 0.100E-03 1072.6815 58 -263.583465 0.612E-03 0.758329 0.403E-02 0.021407 0.100E-03 1086.8203 59 -263.583550 0.608E-03 0.758885 0.400E-02 0.021421 0.996E-04 1089.0703 60 -263.583577 0.598E-03 0.759061 0.393E-02 0.021425 0.980E-04 1095.3634 61 -263.583567 0.588E-03 0.758821 0.388E-02 0.021427 0.964E-04 1103.2565 62 -263.583692 0.592E-03 0.759618 0.389E-02 0.021447 0.970E-04 1110.1269 63 -263.583726 0.573E-03 0.760008 0.378E-02 0.021447 0.933E-04 1125.2497 64 -263.583681 0.565E-03 0.759878 0.373E-02 0.021435 0.926E-04 1127.2387 65 -263.583618 0.560E-03 0.759519 0.369E-02 0.021425 0.917E-04 1133.7806 66 -263.583558 0.555E-03 0.759213 0.364E-02 0.021414 0.910E-04 1135.1687 67 -263.583635 0.552E-03 0.759625 0.361E-02 0.021429 0.908E-04 1142.8637 68 -263.583569 0.548E-03 0.759167 0.359E-02 0.021419 0.900E-04 1159.0562 69 -263.583494 0.545E-03 0.758702 0.357E-02 0.021406 0.896E-04 1163.6917 70 -263.583537 0.546E-03 0.758836 0.354E-02 0.021416 0.906E-04 1167.2178 71 -263.583548 0.538E-03 0.758811 0.349E-02 0.021419 0.894E-04 1186.8698 72 -263.583495 0.534E-03 0.758453 0.346E-02 0.021411 0.886E-04 1188.8952 73 -263.583436 0.530E-03 0.758061 0.344E-02 0.021401 0.880E-04 1193.0894 74 -263.583452 0.523E-03 0.758192 0.339E-02 0.021402 0.868E-04 1216.7585 75 -263.583437 0.516E-03 0.758094 0.335E-02 0.021399 0.856E-04 1220.4294 76 -263.583437 0.509E-03 0.758093 0.330E-02 0.021399 0.845E-04 1227.0655 77 -263.583586 0.524E-03 0.758837 0.334E-02 0.021428 0.885E-04 1240.7329 78 -263.583584 0.517E-03 0.758737 0.330E-02 0.021430 0.874E-04 1251.9526 79 -263.583553 0.511E-03 0.758569 0.326E-02 0.021424 0.865E-04 1254.2432 80 -263.583437 0.511E-03 0.757938 0.325E-02 0.021401 0.864E-04 1274.6978 81 -263.583431 0.505E-03 0.757814 0.321E-02 0.021401 0.853E-04 1280.3962 82 -263.583377 0.501E-03 0.757562 0.319E-02 0.021390 0.850E-04 1288.1493 83 -263.583337 0.497E-03 0.757354 0.315E-02 0.021382 0.843E-04 1292.4145 84 -263.583402 0.495E-03 0.757687 0.313E-02 0.021395 0.843E-04 1303.6715 85 -263.583382 0.490E-03 0.757576 0.310E-02 0.021392 0.834E-04 1307.5415 86 -263.583437 0.487E-03 0.757959 0.309E-02 0.021400 0.828E-04 1315.0852 87 -263.583474 0.483E-03 0.758305 0.307E-02 0.021403 0.819E-04 1330.1818 89 -263.583519 0.476E-03 0.758514 0.302E-02 0.021413 0.811E-04 1336.4352 90 -263.583451 0.476E-03 0.758078 0.302E-02 0.021402 0.809E-04 1337.7082 91 -263.583309 0.482E-03 0.757073 0.308E-02 0.021382 0.813E-04 1358.4252 92 -263.583350 0.479E-03 0.757198 0.305E-02 0.021392 0.810E-04 1365.3710 93 -263.583348 0.474E-03 0.757107 0.302E-02 0.021394 0.801E-04 1374.0264 94 -263.583308 0.470E-03 0.756955 0.299E-02 0.021384 0.798E-04 1376.2432 95 -263.583398 0.474E-03 0.757412 0.299E-02 0.021401 0.807E-04 1383.0109 96 -263.583395 0.469E-03 0.757445 0.296E-02 0.021399 0.799E-04 1389.6094 97 -263.583389 0.464E-03 0.757401 0.293E-02 0.021398 0.791E-04 1397.6556 98 -263.583365 0.460E-03 0.757177 0.291E-02 0.021396 0.783E-04 1405.8931 100 -263.583316 0.453E-03 0.756820 0.287E-02 0.021389 0.769E-04 1410.0022 101 -263.583305 0.448E-03 0.756680 0.284E-02 0.021389 0.761E-04 1414.2848 102 -263.583318 0.446E-03 0.756786 0.281E-02 0.021392 0.765E-04 1418.1640 103 -263.583360 0.444E-03 0.756851 0.279E-02 0.021404 0.767E-04 1428.4983 104 -263.583304 0.443E-03 0.756510 0.278E-02 0.021394 0.765E-04 1444.8846 105 -263.583275 0.440E-03 0.756281 0.276E-02 0.021391 0.758E-04 1454.0014 106 -263.583331 0.439E-03 0.756536 0.275E-02 0.021403 0.760E-04 1457.5294 107 -263.583353 0.435E-03 0.756826 0.274E-02 0.021403 0.752E-04 1461.9042 108 -263.583403 0.434E-03 0.757134 0.273E-02 0.021411 0.750E-04 1463.2871 109 -263.583389 0.430E-03 0.757060 0.271E-02 0.021408 0.743E-04 1469.5641 110 -263.583351 0.428E-03 0.756770 0.270E-02 0.021404 0.738E-04 1473.0533 111 -263.583363 0.424E-03 0.756838 0.267E-02 0.021406 0.731E-04 1484.3613 112 -263.583291 0.427E-03 0.756270 0.271E-02 0.021397 0.730E-04 1487.7980 113 -263.583363 0.430E-03 0.756664 0.274E-02 0.021410 0.732E-04 1496.7733 114 -263.583426 0.431E-03 0.757035 0.274E-02 0.021421 0.733E-04 1513.3506 115 -263.583379 0.430E-03 0.756756 0.273E-02 0.021413 0.731E-04 1517.2091 117 -263.583394 0.423E-03 0.756791 0.269E-02 0.021418 0.720E-04 1519.8169 118 -263.583405 0.419E-03 0.756860 0.266E-02 0.021420 0.714E-04 1525.7910 119 -263.583455 0.419E-03 0.757148 0.266E-02 0.021429 0.713E-04 1533.2529 120 -263.583444 0.416E-03 0.757047 0.264E-02 0.021427 0.707E-04 1542.5500 121 -263.583447 0.412E-03 0.757042 0.262E-02 0.021428 0.701E-04 1543.8623 122 -263.583484 0.410E-03 0.757279 0.260E-02 0.021434 0.698E-04 1554.7521 123 -263.583478 0.407E-03 0.757217 0.258E-02 0.021434 0.692E-04 1566.8891 124 -263.583454 0.404E-03 0.757119 0.257E-02 0.021429 0.689E-04 1577.2802 125 -263.583415 0.402E-03 0.756941 0.254E-02 0.021420 0.684E-04 1588.1414 126 -263.583360 0.402E-03 0.756606 0.255E-02 0.021410 0.685E-04 1599.9489 127 -263.583453 0.410E-03 0.757009 0.256E-02 0.021431 0.711E-04 1602.7340 128 -263.583408 0.409E-03 0.756769 0.255E-02 0.021422 0.711E-04 1614.1038 129 -263.583370 0.408E-03 0.756502 0.254E-02 0.021417 0.707E-04 1616.6454 130 -263.583401 0.406E-03 0.756652 0.253E-02 0.021423 0.704E-04 1619.2353 131 -263.583448 0.405E-03 0.756968 0.253E-02 0.021430 0.702E-04 1627.5222 132 -263.583504 0.406E-03 0.757266 0.253E-02 0.021440 0.705E-04 1630.2052 133 -263.583562 0.407E-03 0.757626 0.253E-02 0.021450 0.706E-04 1631.4973 134 -263.583519 0.407E-03 0.757371 0.253E-02 0.021442 0.705E-04 1641.2063 135 -263.583574 0.407E-03 0.757790 0.254E-02 0.021449 0.703E-04 1642.2181 136 -263.583525 0.407E-03 0.757514 0.254E-02 0.021440 0.704E-04 1648.6246 137 -263.583528 0.404E-03 0.757602 0.252E-02 0.021438 0.699E-04 1660.1570 138 -263.583492 0.395E-03 0.757380 0.247E-02 0.021433 0.685E-04 1666.2859 139 -263.583480 0.393E-03 0.757278 0.245E-02 0.021432 0.680E-04 1671.4131 140 -263.583466 0.390E-03 0.757246 0.244E-02 0.021428 0.676E-04 1674.9871 141 -263.583452 0.388E-03 0.757153 0.242E-02 0.021426 0.672E-04 1679.6534 142 -263.583426 0.386E-03 0.757001 0.241E-02 0.021421 0.669E-04 1682.6714 143 -263.583415 0.383E-03 0.756989 0.239E-02 0.021418 0.665E-04 1693.5543 144 -263.583429 0.381E-03 0.757106 0.238E-02 0.021419 0.660E-04 1698.0070 145 -263.583433 0.378E-03 0.757087 0.236E-02 0.021421 0.656E-04 1704.1804 146 -263.583436 0.376E-03 0.757086 0.234E-02 0.021421 0.651E-04 1708.4839 147 -263.583405 0.374E-03 0.756952 0.233E-02 0.021414 0.651E-04 1720.2430 148 -263.583444 0.374E-03 0.757045 0.232E-02 0.021425 0.656E-04 1726.3546 150 -263.583413 0.369E-03 0.756849 0.230E-02 0.021420 0.646E-04 1733.9918 151 -263.583434 0.367E-03 0.756998 0.229E-02 0.021423 0.642E-04 1735.7500 152 -263.583423 0.365E-03 0.756957 0.227E-02 0.021420 0.638E-04 1745.1138 153 -263.583434 0.362E-03 0.756995 0.226E-02 0.021423 0.635E-04 1754.6162 154 -263.583433 0.360E-03 0.756984 0.224E-02 0.021423 0.631E-04 1760.8036 155 -263.583450 0.358E-03 0.757088 0.223E-02 0.021426 0.627E-04 1770.4244 156 -263.583454 0.353E-03 0.757180 0.220E-02 0.021423 0.616E-04 1774.9734 157 -263.583511 0.356E-03 0.757522 0.221E-02 0.021433 0.620E-04 1782.1080 158 -263.583547 0.355E-03 0.757768 0.221E-02 0.021438 0.618E-04 1786.1573 159 -263.583531 0.353E-03 0.757754 0.220E-02 0.021434 0.616E-04 1793.1847 160 -263.583509 0.352E-03 0.757635 0.219E-02 0.021430 0.614E-04 1804.5764 162 -263.583534 0.348E-03 0.757802 0.217E-02 0.021433 0.608E-04 1809.9449 163 -263.583593 0.351E-03 0.758136 0.218E-02 0.021444 0.614E-04 1812.4519 164 -263.583620 0.350E-03 0.758320 0.217E-02 0.021448 0.611E-04 1816.2259 165 -263.583618 0.348E-03 0.758402 0.216E-02 0.021445 0.608E-04 1819.9574 166 -263.583594 0.347E-03 0.758268 0.215E-02 0.021440 0.606E-04 1824.4066 167 -263.583580 0.345E-03 0.758160 0.214E-02 0.021438 0.603E-04 1825.6405 168 -263.583519 0.342E-03 0.757698 0.212E-02 0.021430 0.601E-04 1836.4929 169 -263.583502 0.341E-03 0.757586 0.211E-02 0.021427 0.598E-04 1840.2166 170 -263.583482 0.339E-03 0.757493 0.210E-02 0.021423 0.596E-04 1849.7779 171 -263.583497 0.338E-03 0.757611 0.209E-02 0.021425 0.593E-04 1851.5359 172 -263.583523 0.337E-03 0.757743 0.209E-02 0.021431 0.592E-04 1860.1777 173 -263.583534 0.335E-03 0.757886 0.208E-02 0.021430 0.588E-04 1867.6426 174 -263.583590 0.338E-03 0.758282 0.210E-02 0.021438 0.590E-04 1868.8038 175 -263.583611 0.337E-03 0.758411 0.210E-02 0.021442 0.588E-04 1878.3247 176 -263.583616 0.335E-03 0.758442 0.208E-02 0.021442 0.585E-04 1882.2867 177 -263.583609 0.333E-03 0.758360 0.207E-02 0.021442 0.582E-04 1887.3403 179 -263.583575 0.330E-03 0.758187 0.206E-02 0.021436 0.578E-04 1892.5945 180 -263.583554 0.329E-03 0.758076 0.205E-02 0.021431 0.576E-04 1894.8662 181 -263.583580 0.328E-03 0.758271 0.205E-02 0.021435 0.574E-04 1902.1515 182 -263.583654 0.325E-03 0.758810 0.202E-02 0.021444 0.568E-04 1908.0857 183 -263.583660 0.323E-03 0.758840 0.201E-02 0.021445 0.565E-04 1910.4681 185 -263.583643 0.320E-03 0.758708 0.199E-02 0.021443 0.560E-04 1913.0201 186 -263.583653 0.319E-03 0.758816 0.198E-02 0.021444 0.557E-04 1919.2856 188 -263.583767 0.321E-03 0.759477 0.198E-02 0.021464 0.564E-04 1921.1718 189 -263.583788 0.320E-03 0.759656 0.198E-02 0.021466 0.562E-04 1926.4473 190 -263.583807 0.319E-03 0.759801 0.197E-02 0.021469 0.559E-04 1933.3101 191 -263.583807 0.317E-03 0.759806 0.196E-02 0.021469 0.556E-04 1937.0059 192 -263.583798 0.316E-03 0.759787 0.195E-02 0.021466 0.554E-04 1939.0127 193 -263.583836 0.317E-03 0.760020 0.195E-02 0.021472 0.555E-04 1941.9743 194 -263.583845 0.315E-03 0.760098 0.195E-02 0.021473 0.552E-04 1951.3349 196 -263.583868 0.312E-03 0.760175 0.193E-02 0.021478 0.548E-04 1955.2891 197 -263.583871 0.311E-03 0.760188 0.192E-02 0.021479 0.545E-04 1956.7665 198 -263.583866 0.309E-03 0.760166 0.191E-02 0.021478 0.542E-04 1961.5647 199 -263.583878 0.308E-03 0.760196 0.190E-02 0.021481 0.540E-04 1963.4035 201 -263.583974 0.309E-03 0.760776 0.190E-02 0.021497 0.543E-04 1969.2247 203 -263.583956 0.307E-03 0.760691 0.189E-02 0.021494 0.538E-04 1975.2107 206 -263.583911 0.304E-03 0.760380 0.187E-02 0.021487 0.532E-04 1978.0753 207 -263.583912 0.302E-03 0.760302 0.186E-02 0.021489 0.530E-04 1985.1065 208 -263.583904 0.301E-03 0.760228 0.185E-02 0.021489 0.528E-04 1986.2548 209 -263.583874 0.301E-03 0.760028 0.186E-02 0.021484 0.527E-04 1987.9395 210 -263.583885 0.300E-03 0.760134 0.185E-02 0.021485 0.525E-04 1991.1516 213 -263.583910 0.300E-03 0.760237 0.184E-02 0.021491 0.530E-04 1993.9646 214 -263.583942 0.300E-03 0.760444 0.184E-02 0.021496 0.530E-04 1997.7356 215 -263.584002 0.302E-03 0.760901 0.185E-02 0.021504 0.532E-04 2005.7646 216 -263.583998 0.301E-03 0.760895 0.185E-02 0.021503 0.529E-04 2008.2038 217 -263.584011 0.299E-03 0.760944 0.184E-02 0.021506 0.528E-04 2011.2236 218 -263.584007 0.298E-03 0.760916 0.183E-02 0.021505 0.525E-04 2030.3295 224 -263.583923 0.293E-03 0.760501 0.180E-02 0.021489 0.517E-04 2032.3567 226 -263.583940 0.291E-03 0.760668 0.179E-02 0.021491 0.514E-04 2039.7164 228 -263.583912 0.290E-03 0.760496 0.178E-02 0.021485 0.511E-04 2044.7742 229 -263.583933 0.290E-03 0.760678 0.179E-02 0.021488 0.510E-04 2048.4498 230 -263.583939 0.289E-03 0.760715 0.178E-02 0.021489 0.507E-04 2050.4999 231 -263.583955 0.283E-03 0.760739 0.173E-02 0.021494 0.501E-04 2057.8007 232 -263.583938 0.282E-03 0.760641 0.172E-02 0.021491 0.500E-04 2062.5411 234 -263.583971 0.282E-03 0.760766 0.172E-02 0.021498 0.501E-04 2064.3186 235 -263.583956 0.282E-03 0.760668 0.172E-02 0.021496 0.499E-04 2066.7346 236 -263.583966 0.281E-03 0.760754 0.171E-02 0.021497 0.497E-04 2068.5785 237 -263.583972 0.279E-03 0.760761 0.170E-02 0.021499 0.496E-04 2076.9400 241 -263.583918 0.277E-03 0.760561 0.169E-02 0.021487 0.492E-04 2079.7131 242 -263.583915 0.276E-03 0.760534 0.168E-02 0.021486 0.490E-04 2081.4454 244 -263.583927 0.274E-03 0.760649 0.167E-02 0.021487 0.486E-04 2086.6118 245 -263.583945 0.273E-03 0.760812 0.167E-02 0.021489 0.485E-04 2089.1395 247 -263.583945 0.272E-03 0.760838 0.166E-02 0.021488 0.481E-04 2094.3875 248 -263.583962 0.268E-03 0.760912 0.165E-02 0.021492 0.474E-04 2097.1393 250 -263.583940 0.267E-03 0.760748 0.164E-02 0.021489 0.473E-04 2103.4369 251 -263.583927 0.266E-03 0.760653 0.164E-02 0.021487 0.471E-04 2105.7145 252 -263.583916 0.266E-03 0.760572 0.163E-02 0.021486 0.469E-04 2108.8526 253 -263.583920 0.265E-03 0.760576 0.162E-02 0.021487 0.468E-04 2119.9108 257 -263.583910 0.263E-03 0.760462 0.161E-02 0.021487 0.466E-04 2123.4776 258 -263.583919 0.262E-03 0.760566 0.161E-02 0.021487 0.464E-04 2126.6521 259 -263.583940 0.262E-03 0.760680 0.161E-02 0.021491 0.464E-04 2134.4355 260 -263.583944 0.261E-03 0.760707 0.160E-02 0.021491 0.462E-04 2135.5145 263 -263.583972 0.259E-03 0.760907 0.159E-02 0.021495 0.458E-04 2142.9999 264 -263.583941 0.260E-03 0.760730 0.160E-02 0.021489 0.460E-04 2144.0306 265 -263.583941 0.259E-03 0.760774 0.159E-02 0.021488 0.458E-04 2146.3228 266 -263.583952 0.259E-03 0.760737 0.160E-02 0.021493 0.455E-04 2152.1832 267 -263.583967 0.258E-03 0.760818 0.159E-02 0.021496 0.454E-04 2154.5044 268 -263.583975 0.258E-03 0.760859 0.159E-02 0.021497 0.453E-04 2157.2296 269 -263.583961 0.257E-03 0.760769 0.159E-02 0.021495 0.452E-04 2161.7469 271 -263.584004 0.258E-03 0.760989 0.158E-02 0.021503 0.455E-04 2169.7148 273 -263.584023 0.256E-03 0.761106 0.158E-02 0.021507 0.453E-04 2172.8609 275 -263.584015 0.255E-03 0.761137 0.156E-02 0.021504 0.450E-04 2178.3697 276 -263.584002 0.254E-03 0.761047 0.156E-02 0.021502 0.449E-04 2179.9382 277 -263.584021 0.254E-03 0.761154 0.156E-02 0.021506 0.449E-04 2182.0537 278 -263.584031 0.253E-03 0.761231 0.156E-02 0.021507 0.447E-04 2188.5040 281 -263.584021 0.251E-03 0.761158 0.154E-02 0.021505 0.444E-04 2195.4200 284 -263.584043 0.250E-03 0.761317 0.154E-02 0.021509 0.441E-04 2198.4295 285 -263.584040 0.250E-03 0.761402 0.153E-02 0.021505 0.441E-04 2203.4396 287 -263.584034 0.248E-03 0.761383 0.152E-02 0.021503 0.438E-04 2205.1114 288 -263.584023 0.248E-03 0.761349 0.152E-02 0.021500 0.437E-04 2206.2982 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.150047358415741E-002 ------- .. >>>>> [ RES MEM : 5.276775 GB ] [ VIRT MEM : 16.675701 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3499.577341 s ] [ CPU TIME: 429595.172405 s ] <<<<< .. * Number of generators 2621436 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.276775 GB ] [ VIRT MEM : 16.675701 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3499.629524 s ] [ CPU TIME: 429601.850948 s ] <<<<< .. * Number of selectors 2621436 * pt2_n_tasks_max 263 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8585218886874544 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.45862110 # PT2 -0.12540483 0.00024684 # rPT2 -0.12276531 0.00024164 # # E+PT2 -263.58402593 0.00024684 # E+rPT2 -263.58138642 0.00024164 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 5.516798330707407E-003 E = -263.458621103950 Variance = 0.761374577882662 +/- 1.513471461125824E-003 PT norm = 0.146630397885832 +/- 1.486347355268653E-004 PT2 = -0.125404825879786 +/- 2.468375449609743E-004 rPT2 = -0.122765313499832 +/- 2.416421248390526E-004 E+PT2 = -263.584025929829 +/- 2.468375449609743E-004 E+rPT2 = -263.581386417449 +/- 2.416421248390526E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.57333600889 Vee = 296.698308029270 Vecp = 0.000000000000000E+000 T = 263.164866655226 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1317 -263.60776233 -0.1406 -263.61373034 -0.1518 -263.61663538 -0.1705 -263.61636332 -0.2043 -263.61210917 -0.2537 -263.60829453 -0.3107 -263.60742169 =========== =================== * Number of unique alpha determinants 303419 * Number of unique beta determinants 303309 .. >>>>> [ RES MEM : 4.850033 GB ] [ VIRT MEM : 16.959141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3519.361674 s ] [ CPU TIME: 431780.291353 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 128 * Memory(Gb) 8.936519876122475 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4586211039 0.005517 0.225E-02 1 -263.4692853421 0.006084 0.208E-03 2 -263.4695133259 0.006109 0.133E-04 3 -263.4695515878 0.006208 0.207E-05 4 -263.4695575295 0.006245 0.424E-06 5 -263.4695586799 0.006252 0.812E-07 6 -263.4695589076 0.006254 0.139E-07 7 -263.4695589473 0.006255 0.234E-08 8 -263.4695589539 0.006255 0.403E-09 9 -263.4695589551 0.006255 0.726E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 10.455318 GB ] [ VIRT MEM : 24.387302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3657.008061 s ] [ CPU TIME: 446471.927210 s ] <<<<< .. .. >>>>> [ RES MEM : 5.220898 GB ] [ VIRT MEM : 17.340412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3657.467399 s ] [ CPU TIME: 446484.799495 s ] <<<<< .. * Energy of state 1 -263.4695589550956 * S^2 of state 1 0.6255072219297874E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 5.207172 GB ] [ VIRT MEM : 17.340412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3689.501145 s ] [ CPU TIME: 446842.388562 s ] <<<<< .. * Number of generators 5242874 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.310032 GB ] [ VIRT MEM : 17.428249 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3691.032175 s ] [ CPU TIME: 446973.894278 s ] <<<<< .. * Number of selectors 5242874 * pt2_n_tasks_max 525 * PT2 Energy denominator -263.4695589550956 .. >>>>> [ RES MEM : 6.014469 GB ] [ VIRT MEM : 18.189808 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3693.112459 s ] [ CPU TIME: 447219.685379 s ] <<<<< .. * Number of generators 5242874 * Number of comb teeth 100 .. >>>>> [ RES MEM : 6.016483 GB ] [ VIRT MEM : 18.189808 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3693.220156 s ] [ CPU TIME: 447219.792944 s ] <<<<< .. * Number of selectors 5242874 * pt2_n_tasks_max 525 * Number of tasks 6358833 * Number of fragmented tasks 31464 * Number of threads for PT2 128 * Memory (Gb) 58.56300024680793 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.583813 0.231E-02 0.710264 0.188E-01 0.019118 0.299E-03 391.6197 4 -263.582810 0.189E-02 0.703121 0.149E-01 0.018959 0.261E-03 496.4152 5 -263.584971 0.272E-02 0.715138 0.171E-01 0.019352 0.465E-03 593.5185 6 -263.586353 0.264E-02 0.723567 0.165E-01 0.019578 0.446E-03 697.7905 7 -263.586010 0.224E-02 0.721936 0.139E-01 0.019506 0.381E-03 787.4187 8 -263.586348 0.196E-02 0.725215 0.125E-01 0.019534 0.327E-03 883.2589 9 -263.585907 0.177E-02 0.722283 0.114E-01 0.019466 0.293E-03 967.8368 10 -263.586018 0.158E-02 0.724010 0.103E-01 0.019462 0.261E-03 997.2296 11 -263.585645 0.148E-02 0.722106 0.948E-02 0.019387 0.248E-03 1040.2763 12 -263.586114 0.143E-02 0.724483 0.897E-02 0.019481 0.246E-03 1118.0935 13 -263.586265 0.132E-02 0.725183 0.838E-02 0.019515 0.223E-03 1169.0684 14 -263.585849 0.129E-02 0.722212 0.832E-02 0.019456 0.215E-03 1247.0491 15 -263.585614 0.122E-02 0.720844 0.786E-02 0.019415 0.204E-03 1318.8810 16 -263.585280 0.119E-02 0.718838 0.762E-02 0.019359 0.199E-03 1324.4104 17 -263.585692 0.119E-02 0.721176 0.753E-02 0.019431 0.201E-03 1347.6898 18 -263.585557 0.113E-02 0.720058 0.719E-02 0.019413 0.190E-03 1416.4958 19 -263.585276 0.111E-02 0.718417 0.705E-02 0.019365 0.184E-03 1492.7047 20 -263.585278 0.105E-02 0.718068 0.669E-02 0.019376 0.175E-03 1577.7146 21 -263.585336 0.100E-02 0.718094 0.636E-02 0.019393 0.167E-03 1597.0975 22 -263.585131 0.977E-03 0.716948 0.617E-02 0.019357 0.163E-03 1637.5032 23 -263.585257 0.942E-03 0.717422 0.591E-02 0.019386 0.159E-03 1670.8759 24 -263.585505 0.936E-03 0.719052 0.589E-02 0.019424 0.157E-03 1724.0996 25 -263.585215 0.950E-03 0.716960 0.607E-02 0.019380 0.157E-03 1747.1125 26 -263.585112 0.918E-03 0.716183 0.588E-02 0.019366 0.152E-03 1760.5553 27 -263.585400 0.929E-03 0.717282 0.577E-02 0.019430 0.160E-03 1842.7581 28 -263.585388 0.895E-03 0.717899 0.559E-02 0.019412 0.155E-03 1920.1646 29 -263.585327 0.866E-03 0.717695 0.539E-02 0.019397 0.150E-03 1989.8393 30 -263.585671 0.905E-03 0.719778 0.562E-02 0.019458 0.157E-03 2059.8800 31 -263.585569 0.881E-03 0.718902 0.551E-02 0.019447 0.152E-03 2080.1367 32 -263.585390 0.871E-03 0.717713 0.546E-02 0.019419 0.149E-03 2145.9999 33 -263.585379 0.844E-03 0.717983 0.530E-02 0.019411 0.145E-03 2184.3650 34 -263.585451 0.812E-03 0.718254 0.509E-02 0.019426 0.140E-03 2257.1602 35 -263.585483 0.789E-03 0.718517 0.495E-02 0.019430 0.135E-03 2292.4425 36 -263.585544 0.769E-03 0.718888 0.482E-02 0.019439 0.132E-03 2332.4786 37 -263.585545 0.748E-03 0.718902 0.469E-02 0.019439 0.128E-03 2361.5510 38 -263.585251 0.786E-03 0.716941 0.497E-02 0.019394 0.133E-03 2373.7109 39 -263.585456 0.787E-03 0.718327 0.496E-02 0.019423 0.133E-03 2412.6798 40 -263.585714 0.810E-03 0.720105 0.516E-02 0.019462 0.135E-03 2446.5805 41 -263.585779 0.792E-03 0.720592 0.505E-02 0.019471 0.132E-03 2515.1968 42 -263.585798 0.773E-03 0.720746 0.493E-02 0.019474 0.129E-03 2574.2519 43 -263.586031 0.790E-03 0.721975 0.497E-02 0.019520 0.134E-03 2638.0237 44 -263.586014 0.772E-03 0.722026 0.486E-02 0.019514 0.131E-03 2651.1099 45 -263.586179 0.779E-03 0.722781 0.484E-02 0.019547 0.134E-03 2682.9435 46 -263.586081 0.768E-03 0.722237 0.477E-02 0.019530 0.133E-03 2691.1207 47 -263.586061 0.752E-03 0.721839 0.468E-02 0.019534 0.130E-03 2761.1849 48 -263.586030 0.735E-03 0.721743 0.457E-02 0.019527 0.127E-03 2778.0355 49 -263.585967 0.722E-03 0.721452 0.449E-02 0.019514 0.125E-03 2795.5262 50 -263.586189 0.742E-03 0.722658 0.456E-02 0.019555 0.129E-03 2847.8101 51 -263.586010 0.749E-03 0.721429 0.464E-02 0.019528 0.129E-03 2878.3763 52 -263.586115 0.742E-03 0.722230 0.462E-02 0.019542 0.127E-03 2899.9755 53 -263.586174 0.730E-03 0.722664 0.455E-02 0.019550 0.125E-03 2915.3131 54 -263.586375 0.753E-03 0.724161 0.471E-02 0.019575 0.128E-03 2958.5896 55 -263.586288 0.744E-03 0.723513 0.467E-02 0.019563 0.126E-03 2981.8824 56 -263.586213 0.735E-03 0.723027 0.461E-02 0.019552 0.124E-03 2994.2001 57 -263.586241 0.722E-03 0.723227 0.453E-02 0.019556 0.122E-03 3006.2988 58 -263.586264 0.710E-03 0.723534 0.446E-02 0.019556 0.120E-03 3038.4709 59 -263.586266 0.698E-03 0.723719 0.439E-02 0.019553 0.118E-03 3050.5027 60 -263.586377 0.695E-03 0.724399 0.437E-02 0.019571 0.118E-03 3068.3972 61 -263.586273 0.694E-03 0.723889 0.437E-02 0.019549 0.117E-03 3082.9990 62 -263.586306 0.683E-03 0.724429 0.433E-02 0.019546 0.115E-03 3112.7878 63 -263.586376 0.676E-03 0.724930 0.429E-02 0.019557 0.114E-03 3161.5351 64 -263.586506 0.678E-03 0.725541 0.427E-02 0.019586 0.116E-03 3163.4089 65 -263.586391 0.677E-03 0.724889 0.425E-02 0.019565 0.116E-03 3179.6992 66 -263.586488 0.674E-03 0.725548 0.424E-02 0.019579 0.115E-03 3184.5089 67 -263.586472 0.664E-03 0.725429 0.417E-02 0.019577 0.113E-03 3204.5454 68 -263.586465 0.654E-03 0.725512 0.411E-02 0.019572 0.112E-03 3223.3401 69 -263.586443 0.645E-03 0.725409 0.405E-02 0.019567 0.110E-03 3252.9482 70 -263.586432 0.635E-03 0.725582 0.400E-02 0.019559 0.109E-03 3263.5019 71 -263.586353 0.631E-03 0.725048 0.398E-02 0.019549 0.107E-03 3310.9372 72 -263.586393 0.623E-03 0.725413 0.394E-02 0.019554 0.106E-03 3317.5699 73 -263.586390 0.614E-03 0.725469 0.389E-02 0.019551 0.105E-03 3330.1577 74 -263.586355 0.607E-03 0.725048 0.386E-02 0.019550 0.103E-03 3386.5297 75 -263.586307 0.601E-03 0.724758 0.381E-02 0.019543 0.102E-03 3395.1894 76 -263.586297 0.593E-03 0.724649 0.377E-02 0.019542 0.101E-03 3405.1264 77 -263.586263 0.587E-03 0.724614 0.372E-02 0.019530 0.100E-03 3449.1363 78 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5505.8539 241 -263.585847 0.291E-03 0.721569 0.185E-02 0.019472 0.500E-04 5512.8419 242 -263.585842 0.290E-03 0.721535 0.184E-02 0.019472 0.498E-04 5522.2464 244 -263.585846 0.291E-03 0.721511 0.183E-02 0.019474 0.501E-04 5536.4805 245 -263.585863 0.290E-03 0.721615 0.183E-02 0.019476 0.500E-04 5542.0232 247 -263.585855 0.288E-03 0.721590 0.182E-02 0.019475 0.493E-04 5551.5367 248 -263.585850 0.287E-03 0.721592 0.181E-02 0.019473 0.492E-04 5557.6765 250 -263.585810 0.286E-03 0.721355 0.180E-02 0.019466 0.490E-04 5568.0628 251 -263.585837 0.286E-03 0.721515 0.180E-02 0.019470 0.490E-04 5580.7583 252 -263.585861 0.286E-03 0.721669 0.180E-02 0.019474 0.490E-04 5585.9185 253 -263.585836 0.286E-03 0.721495 0.181E-02 0.019471 0.490E-04 5593.5522 254 -263.585838 0.285E-03 0.721462 0.180E-02 0.019472 0.488E-04 5599.9009 255 -263.585819 0.284E-03 0.721362 0.179E-02 0.019468 0.487E-04 5610.1266 256 -263.585816 0.283E-03 0.721314 0.179E-02 0.019469 0.485E-04 5614.7006 257 -263.585817 0.282E-03 0.721320 0.178E-02 0.019469 0.483E-04 5624.1484 258 -263.585827 0.281E-03 0.721396 0.178E-02 0.019470 0.482E-04 5632.7831 259 -263.585881 0.285E-03 0.721745 0.180E-02 0.019478 0.487E-04 5643.1473 260 -263.585884 0.284E-03 0.721777 0.180E-02 0.019478 0.485E-04 5654.5462 262 -263.585866 0.285E-03 0.721643 0.180E-02 0.019477 0.488E-04 5658.1965 263 -263.585879 0.284E-03 0.721740 0.180E-02 0.019478 0.486E-04 5668.0939 264 -263.585872 0.283E-03 0.721711 0.179E-02 0.019477 0.484E-04 5674.0876 265 -263.585951 0.284E-03 0.722279 0.179E-02 0.019488 0.486E-04 5683.9589 266 -263.585926 0.284E-03 0.722117 0.179E-02 0.019484 0.486E-04 5698.6862 267 -263.585936 0.283E-03 0.722165 0.178E-02 0.019485 0.485E-04 5703.5332 268 -263.585965 0.283E-03 0.722342 0.178E-02 0.019490 0.485E-04 5712.7377 269 -263.585950 0.283E-03 0.722231 0.178E-02 0.019488 0.484E-04 5715.9790 270 -263.585962 0.282E-03 0.722294 0.178E-02 0.019490 0.483E-04 5727.8769 271 -263.585981 0.282E-03 0.722391 0.177E-02 0.019494 0.482E-04 5733.0208 272 -263.586004 0.282E-03 0.722534 0.177E-02 0.019498 0.482E-04 5748.8686 275 -263.585981 0.281E-03 0.722349 0.176E-02 0.019495 0.481E-04 5757.0247 276 -263.585974 0.280E-03 0.722273 0.176E-02 0.019495 0.479E-04 5762.3324 277 -263.585993 0.279E-03 0.722396 0.176E-02 0.019498 0.478E-04 5774.9974 278 -263.585961 0.280E-03 0.722161 0.177E-02 0.019494 0.478E-04 5777.7660 279 -263.585966 0.279E-03 0.722188 0.176E-02 0.019495 0.477E-04 5786.0241 280 -263.585965 0.278E-03 0.722181 0.175E-02 0.019495 0.475E-04 5791.8070 281 -263.585988 0.278E-03 0.722305 0.175E-02 0.019499 0.475E-04 5803.1654 282 -263.585986 0.277E-03 0.722249 0.175E-02 0.019499 0.473E-04 5807.9285 284 -263.585966 0.276E-03 0.722122 0.174E-02 0.019496 0.472E-04 5818.8745 285 -263.585990 0.272E-03 0.722359 0.170E-02 0.019498 0.468E-04 5821.0569 287 -263.585986 0.271E-03 0.722311 0.169E-02 0.019497 0.465E-04 5833.6593 288 -263.586003 0.270E-03 0.722395 0.169E-02 0.019501 0.465E-04 5841.3079 289 -263.585994 0.270E-03 0.722334 0.168E-02 0.019499 0.464E-04 5859.2244 290 -263.586003 0.269E-03 0.722406 0.168E-02 0.019500 0.462E-04 5861.7675 292 -263.585977 0.268E-03 0.722242 0.167E-02 0.019496 0.460E-04 5866.8072 293 -263.585961 0.267E-03 0.722152 0.167E-02 0.019493 0.459E-04 5879.4553 294 -263.585945 0.267E-03 0.722028 0.167E-02 0.019491 0.458E-04 5890.3189 296 -263.585961 0.265E-03 0.722172 0.166E-02 0.019493 0.455E-04 5896.3544 297 -263.585996 0.267E-03 0.722397 0.167E-02 0.019499 0.458E-04 5905.6182 298 -263.585998 0.266E-03 0.722379 0.167E-02 0.019500 0.456E-04 5908.6524 299 -263.585988 0.265E-03 0.722340 0.166E-02 0.019497 0.455E-04 5923.2899 300 -263.585991 0.264E-03 0.722353 0.165E-02 0.019498 0.454E-04 5926.9702 302 -263.586010 0.263E-03 0.722477 0.165E-02 0.019501 0.452E-04 5937.4849 304 -263.586002 0.262E-03 0.722436 0.164E-02 0.019500 0.449E-04 5950.0312 305 -263.586002 0.259E-03 0.722407 0.162E-02 0.019500 0.446E-04 5956.1451 306 -263.586014 0.259E-03 0.722480 0.162E-02 0.019502 0.445E-04 5967.2023 307 -263.586024 0.258E-03 0.722553 0.162E-02 0.019504 0.444E-04 5980.0406 308 -263.586018 0.258E-03 0.722511 0.161E-02 0.019503 0.443E-04 5984.2575 310 -263.586028 0.256E-03 0.722543 0.160E-02 0.019505 0.440E-04 5996.8903 311 -263.586014 0.255E-03 0.722466 0.160E-02 0.019503 0.440E-04 6007.1712 312 -263.586000 0.255E-03 0.722337 0.160E-02 0.019501 0.438E-04 6013.9150 313 -263.586013 0.255E-03 0.722426 0.160E-02 0.019503 0.437E-04 6025.5885 316 -263.586031 0.253E-03 0.722564 0.159E-02 0.019506 0.433E-04 6039.1422 317 -263.586045 0.252E-03 0.722650 0.158E-02 0.019508 0.433E-04 6043.7250 318 -263.586030 0.252E-03 0.722551 0.158E-02 0.019506 0.432E-04 6052.4564 319 -263.586034 0.251E-03 0.722581 0.158E-02 0.019506 0.430E-04 6055.0339 320 -263.586049 0.251E-03 0.722663 0.157E-02 0.019509 0.430E-04 6066.2809 321 -263.586061 0.250E-03 0.722757 0.157E-02 0.019510 0.429E-04 6069.4461 322 -263.586026 0.252E-03 0.722519 0.159E-02 0.019505 0.431E-04 6073.0650 323 -263.586030 0.251E-03 0.722561 0.158E-02 0.019505 0.430E-04 6081.8979 324 -263.586054 0.252E-03 0.722728 0.158E-02 0.019509 0.430E-04 6084.2360 325 -263.586064 0.251E-03 0.722793 0.158E-02 0.019510 0.429E-04 6098.2026 328 -263.586080 0.248E-03 0.722788 0.156E-02 0.019516 0.425E-04 6111.2221 329 -263.586073 0.247E-03 0.722731 0.155E-02 0.019515 0.423E-04 6114.1427 330 -263.586053 0.247E-03 0.722582 0.155E-02 0.019512 0.423E-04 6136.9520 333 -263.586074 0.246E-03 0.722740 0.154E-02 0.019515 0.420E-04 6139.9630 334 -263.586068 0.245E-03 0.722711 0.154E-02 0.019513 0.419E-04 6144.4767 336 -263.586052 0.244E-03 0.722566 0.154E-02 0.019512 0.418E-04 6156.7543 337 -263.586053 0.244E-03 0.722565 0.153E-02 0.019513 0.417E-04 6157.8023 339 -263.586057 0.242E-03 0.722616 0.152E-02 0.019513 0.414E-04 6162.9464 340 -263.586030 0.243E-03 0.722448 0.153E-02 0.019508 0.416E-04 6165.8969 341 -263.586015 0.243E-03 0.722353 0.153E-02 0.019506 0.415E-04 6169.3215 342 -263.586020 0.242E-03 0.722389 0.152E-02 0.019507 0.414E-04 6174.0796 343 -263.586036 0.242E-03 0.722505 0.152E-02 0.019509 0.413E-04 6190.0133 344 -263.586033 0.241E-03 0.722477 0.152E-02 0.019509 0.412E-04 6195.9565 346 -263.586050 0.240E-03 0.722526 0.151E-02 0.019513 0.411E-04 6204.1808 348 -263.585992 0.241E-03 0.722036 0.151E-02 0.019507 0.411E-04 6214.0832 349 -263.585996 0.240E-03 0.722056 0.151E-02 0.019508 0.410E-04 6219.8358 350 -263.586010 0.240E-03 0.722158 0.151E-02 0.019510 0.409E-04 6227.0671 351 -263.585990 0.240E-03 0.722054 0.151E-02 0.019506 0.410E-04 6234.1644 352 -263.585980 0.239E-03 0.722018 0.150E-02 0.019504 0.409E-04 6243.4604 354 -263.585990 0.238E-03 0.722114 0.150E-02 0.019504 0.407E-04 6249.1505 356 -263.585979 0.237E-03 0.722016 0.149E-02 0.019503 0.405E-04 6256.7767 357 -263.585972 0.236E-03 0.721973 0.149E-02 0.019502 0.404E-04 6264.6581 359 -263.586016 0.237E-03 0.722214 0.149E-02 0.019510 0.406E-04 6279.5915 360 -263.586013 0.237E-03 0.722182 0.149E-02 0.019510 0.405E-04 6287.0446 361 -263.586054 0.240E-03 0.722465 0.151E-02 0.019516 0.408E-04 6294.9367 362 -263.586055 0.239E-03 0.722493 0.151E-02 0.019515 0.407E-04 6302.7090 363 -263.586061 0.238E-03 0.722547 0.150E-02 0.019516 0.406E-04 6307.7124 364 -263.586043 0.238E-03 0.722427 0.150E-02 0.019513 0.406E-04 6317.2631 367 -263.586019 0.237E-03 0.722250 0.149E-02 0.019509 0.404E-04 6324.8644 369 -263.586022 0.236E-03 0.722261 0.148E-02 0.019510 0.402E-04 6337.7374 370 -263.586023 0.235E-03 0.722260 0.148E-02 0.019511 0.401E-04 6342.6860 371 -263.586026 0.234E-03 0.722249 0.147E-02 0.019512 0.400E-04 6347.7660 372 -263.586026 0.234E-03 0.722230 0.147E-02 0.019512 0.399E-04 6362.3525 373 -263.586021 0.233E-03 0.722178 0.147E-02 0.019512 0.398E-04 6368.2782 374 -263.586015 0.233E-03 0.722107 0.147E-02 0.019512 0.397E-04 6377.3564 375 -263.585998 0.233E-03 0.722016 0.146E-02 0.019509 0.397E-04 6388.4390 378 -263.586003 0.231E-03 0.722040 0.146E-02 0.019509 0.396E-04 6391.8674 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.950845970062650E-002 ------- .. >>>>> [ RES MEM : 6.799217 GB ] [ VIRT MEM : 18.420757 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10109.198108 s ] [ CPU TIME: 1263337.435138 s ] <<<<< .. * Number of generators 5242874 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.799217 GB ] [ VIRT MEM : 18.420757 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10109.311228 s ] [ CPU TIME: 1263337.548096 s ] <<<<< .. * Number of selectors 5242874 * pt2_n_tasks_max 525 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8687384604564576 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.46955896 # PT2 -0.11644133 0.00023088 # rPT2 -0.11421321 0.00022646 # # E+PT2 -263.58600029 0.00023088 # E+rPT2 -263.58377216 0.00022646 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 6.255072219297874E-003 E = -263.469558955096 Variance = 0.722041775388300 +/- 1.452331898075401E-003 PT norm = 0.139672687740397 +/- 1.412466863905227E-004 PT2 = -0.116441331007676 +/- 2.308811642433701E-004 rPT2 = -0.114213207256631 +/- 2.264632157257108E-004 E+PT2 = -263.586000286103 +/- 2.308811642433701E-004 E+rPT2 = -263.583772162352 +/- 2.264632157257108E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.58563475393 Vee = 296.675715310772 Vecp = 0.000000000000000E+000 T = 263.188820267618 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1228 -263.61563374 -0.1317 -263.61177004 -0.1406 -263.61373630 -0.1518 -263.61565575 -0.1705 -263.61583876 -0.2043 -263.61257537 -0.2537 -263.60908790 =========== =================== * Number of unique alpha determinants 492285 * Number of unique beta determinants 492505 .. >>>>> [ RES MEM : 7.590084 GB ] [ VIRT MEM : 20.289310 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10174.202968 s ] [ CPU TIME: 1270518.425049 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) 17.27276981621981 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4695589551 0.006255 0.226E-02 1 -263.4807199987 0.006694 0.225E-03 2 -263.4809505613 0.006696 0.129E-04 3 -263.4809883608 0.006765 0.160E-05 4 -263.4809930102 0.006786 0.294E-06 5 -263.4809937757 0.006779 0.450E-07 6 -263.4809939042 0.006771 0.872E-08 7 -263.4809939302 0.006767 0.196E-08 8 -263.4809939359 0.006764 0.434E-09 9 -263.4809939372 0.006763 0.976E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 18.060043 GB ] [ VIRT MEM : 34.363327 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10639.217174 s ] [ CPU TIME: 1321523.257503 s ] <<<<< .. .. >>>>> [ RES MEM : 7.513111 GB ] [ VIRT MEM : 20.183620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10640.099930 s ] [ CPU TIME: 1321533.384340 s ] <<<<< .. * Energy of state 1 -263.4809939372394 * S^2 of state 1 0.6762763833104708E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 7.503777 GB ] [ VIRT MEM : 20.183620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10689.053286 s ] [ CPU TIME: 1322041.265747 s ] <<<<< .. * Number of generators 10485750 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 7.213428 GB ] [ VIRT MEM : 19.096897 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10692.464906 s ] [ CPU TIME: 1322249.628354 s ] <<<<< .. * Number of selectors 10485750 * pt2_n_tasks_max 870 * PT2 Energy denominator -263.4809939372394 .. >>>>> [ RES MEM : 8.940254 GB ] [ VIRT MEM : 20.960033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10697.034031 s ] [ CPU TIME: 1322723.714227 s ] <<<<< .. * Number of generators 10485750 * Number of comb teeth 100 .. >>>>> [ RES MEM : 8.940254 GB ] [ VIRT MEM : 20.960033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10697.252631 s ] [ CPU TIME: 1322723.932653 s ] <<<<< .. * Number of selectors 10485750 * pt2_n_tasks_max 870 * Number of tasks 12120596 * Number of fragmented tasks 32016 * Number of threads for PT2 128 * Memory (Gb) 59.15755937434733 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.585725 0.214E-02 0.661660 0.119E-01 0.017208 0.425E-03 789.5646 4 -263.585436 0.149E-02 0.662243 0.816E-02 0.017091 0.315E-03 994.9053 5 -263.585342 0.113E-02 0.662286 0.617E-02 0.017058 0.240E-03 1182.7466 6 -263.584791 0.109E-02 0.657338 0.730E-02 0.017000 0.205E-03 1376.2094 7 -263.585193 0.100E-02 0.660428 0.691E-02 0.017046 0.178E-03 1553.4088 8 -263.585602 0.963E-03 0.663050 0.649E-02 0.017115 0.171E-03 1748.8879 9 -263.586077 0.989E-03 0.664753 0.600E-02 0.017225 0.190E-03 1931.5969 10 -263.586137 0.883E-03 0.664655 0.535E-02 0.017253 0.172E-03 1984.3080 11 -263.585961 0.817E-03 0.664126 0.486E-02 0.017209 0.161E-03 2050.2321 12 -263.586573 0.976E-03 0.668228 0.618E-02 0.017302 0.174E-03 2208.3348 13 -263.586994 0.994E-03 0.670314 0.606E-02 0.017388 0.182E-03 2309.5719 14 -263.587100 0.925E-03 0.671559 0.574E-02 0.017390 0.168E-03 2461.4948 15 -263.587021 0.864E-03 0.671814 0.535E-02 0.017359 0.160E-03 2588.3314 16 -263.586908 0.815E-03 0.670194 0.526E-02 0.017367 0.149E-03 2594.7188 17 -263.587063 0.781E-03 0.671792 0.520E-02 0.017380 0.141E-03 2649.7434 18 -263.587120 0.738E-03 0.672277 0.495E-02 0.017382 0.133E-03 2791.4473 19 -263.587175 0.700E-03 0.673037 0.474E-02 0.017381 0.126E-03 2953.5047 20 -263.587335 0.683E-03 0.674407 0.470E-02 0.017398 0.121E-03 3123.5074 21 -263.587630 0.711E-03 0.676151 0.476E-02 0.017447 0.125E-03 3149.8390 22 -263.587488 0.692E-03 0.675196 0.464E-02 0.017426 0.121E-03 3250.4711 23 -263.587475 0.661E-03 0.675635 0.446E-02 0.017410 0.117E-03 3289.6825 24 -263.587126 0.725E-03 0.673478 0.479E-02 0.017353 0.126E-03 3387.5943 25 -263.587241 0.705E-03 0.674606 0.473E-02 0.017362 0.121E-03 3468.5837 26 -263.587394 0.694E-03 0.675780 0.470E-02 0.017384 0.118E-03 3495.8411 27 -263.587456 0.672E-03 0.675840 0.454E-02 0.017402 0.115E-03 3652.6842 28 -263.587477 0.648E-03 0.675785 0.437E-02 0.017409 0.111E-03 3810.6512 29 -263.587585 0.634E-03 0.676626 0.430E-02 0.017421 0.108E-03 3958.6655 30 -263.587422 0.634E-03 0.675753 0.425E-02 0.017391 0.108E-03 4092.4605 31 -263.587330 0.620E-03 0.674888 0.420E-02 0.017383 0.105E-03 4128.2973 32 -263.587347 0.601E-03 0.675282 0.409E-02 0.017379 0.102E-03 4264.9711 33 -263.587142 0.620E-03 0.673727 0.425E-02 0.017352 0.103E-03 4330.1455 34 -263.587024 0.613E-03 0.673278 0.414E-02 0.017325 0.104E-03 4477.8452 35 -263.587130 0.604E-03 0.674272 0.414E-02 0.017333 0.101E-03 4542.4457 36 -263.587095 0.588E-03 0.674161 0.403E-02 0.017327 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0.679231 0.536E-02 0.017516 0.142E-03 5625.9931 51 -263.588101 0.826E-03 0.679118 0.525E-02 0.017522 0.139E-03 5685.4004 52 -263.588110 0.810E-03 0.679222 0.515E-02 0.017522 0.136E-03 5733.6630 53 -263.587956 0.810E-03 0.677969 0.521E-02 0.017504 0.135E-03 5757.5934 54 -263.587782 0.814E-03 0.677028 0.519E-02 0.017472 0.136E-03 5853.3148 55 -263.587670 0.806E-03 0.676218 0.516E-02 0.017455 0.135E-03 5900.5432 56 -263.587679 0.794E-03 0.676358 0.510E-02 0.017455 0.132E-03 5918.9950 57 -263.587560 0.788E-03 0.675484 0.509E-02 0.017440 0.130E-03 5930.6863 58 -263.587522 0.776E-03 0.675414 0.500E-02 0.017429 0.128E-03 6015.4253 59 -263.587548 0.763E-03 0.675788 0.493E-02 0.017427 0.126E-03 6024.3047 60 -263.587863 0.814E-03 0.677336 0.509E-02 0.017489 0.139E-03 6063.1397 61 -263.587939 0.804E-03 0.677865 0.503E-02 0.017501 0.137E-03 6120.0533 62 -263.587900 0.792E-03 0.677578 0.496E-02 0.017495 0.135E-03 6135.0206 63 -263.587816 0.782E-03 0.676887 0.493E-02 0.017486 0.132E-03 6221.1074 64 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0.017501 0.426E-04 13489.3296 428 -263.587907 0.251E-03 0.677761 0.157E-02 0.017497 0.427E-04 13505.2244 429 -263.587920 0.251E-03 0.677839 0.157E-02 0.017500 0.427E-04 13509.7523 430 -263.587929 0.250E-03 0.677875 0.157E-02 0.017502 0.426E-04 13533.8938 431 -263.587938 0.250E-03 0.677915 0.156E-02 0.017503 0.425E-04 13537.9108 432 -263.587950 0.250E-03 0.677988 0.156E-02 0.017505 0.425E-04 13567.0569 435 -263.587941 0.249E-03 0.677980 0.155E-02 0.017503 0.424E-04 13571.9921 436 -263.587933 0.248E-03 0.677919 0.155E-02 0.017501 0.423E-04 13573.4029 437 -263.587914 0.248E-03 0.677808 0.155E-02 0.017498 0.423E-04 13585.8718 438 -263.587906 0.248E-03 0.677776 0.155E-02 0.017496 0.423E-04 13598.1129 439 -263.587916 0.247E-03 0.677844 0.154E-02 0.017498 0.422E-04 13605.0818 440 -263.587906 0.247E-03 0.677756 0.154E-02 0.017497 0.421E-04 13621.1093 441 -263.587920 0.247E-03 0.677851 0.154E-02 0.017499 0.421E-04 13634.9394 442 -263.587919 0.246E-03 0.677838 0.154E-02 0.017499 0.420E-04 13654.3674 444 -263.587920 0.245E-03 0.677862 0.153E-02 0.017499 0.418E-04 13669.0598 445 -263.587915 0.245E-03 0.677820 0.153E-02 0.017498 0.417E-04 13679.1432 446 -263.587904 0.245E-03 0.677770 0.153E-02 0.017496 0.417E-04 13695.7468 449 -263.587894 0.243E-03 0.677698 0.152E-02 0.017494 0.414E-04 13702.7482 450 -263.587912 0.243E-03 0.677815 0.152E-02 0.017497 0.415E-04 13716.2415 451 -263.587927 0.243E-03 0.677928 0.152E-02 0.017499 0.414E-04 13719.2018 452 -263.587956 0.244E-03 0.678129 0.153E-02 0.017504 0.416E-04 13732.5891 453 -263.587948 0.244E-03 0.678086 0.153E-02 0.017502 0.415E-04 13744.8094 454 -263.587942 0.244E-03 0.678064 0.152E-02 0.017501 0.414E-04 13767.7343 455 -263.587937 0.243E-03 0.678020 0.152E-02 0.017500 0.413E-04 13781.2290 456 -263.587940 0.243E-03 0.678041 0.152E-02 0.017501 0.413E-04 13794.4975 457 -263.587938 0.242E-03 0.678084 0.151E-02 0.017499 0.412E-04 13801.4618 459 -263.587933 0.241E-03 0.678043 0.151E-02 0.017499 0.410E-04 13818.4228 461 -263.587913 0.240E-03 0.677903 0.151E-02 0.017496 0.409E-04 13834.9417 462 -263.587903 0.240E-03 0.677859 0.150E-02 0.017494 0.409E-04 13843.2343 463 -263.587888 0.238E-03 0.677807 0.149E-02 0.017490 0.405E-04 13849.3696 466 -263.587867 0.237E-03 0.677719 0.148E-02 0.017486 0.403E-04 13868.0131 467 -263.587875 0.237E-03 0.677782 0.148E-02 0.017487 0.402E-04 13886.2377 469 -263.587873 0.236E-03 0.677775 0.147E-02 0.017486 0.401E-04 13890.3934 470 -263.587864 0.235E-03 0.677723 0.147E-02 0.017485 0.400E-04 13893.0898 471 -263.587860 0.235E-03 0.677696 0.147E-02 0.017484 0.399E-04 13898.8357 473 -263.587834 0.235E-03 0.677537 0.147E-02 0.017479 0.399E-04 13925.4040 474 -263.587832 0.234E-03 0.677526 0.147E-02 0.017479 0.398E-04 13939.5332 475 -263.587825 0.234E-03 0.677474 0.146E-02 0.017478 0.398E-04 13948.6186 477 -263.587817 0.233E-03 0.677444 0.146E-02 0.017477 0.396E-04 13965.7821 479 -263.587812 0.232E-03 0.677433 0.145E-02 0.017475 0.395E-04 13984.9510 480 -263.587808 0.232E-03 0.677401 0.145E-02 0.017475 0.394E-04 13991.3537 481 -263.587801 0.231E-03 0.677379 0.145E-02 0.017473 0.394E-04 14009.7359 482 -263.587793 0.231E-03 0.677345 0.144E-02 0.017471 0.393E-04 14023.1134 483 -263.587802 0.231E-03 0.677384 0.144E-02 0.017473 0.393E-04 14040.9922 484 -263.587794 0.230E-03 0.677338 0.144E-02 0.017472 0.392E-04 14047.3957 485 -263.587796 0.230E-03 0.677355 0.144E-02 0.017472 0.392E-04 14063.4125 486 -263.587792 0.230E-03 0.677358 0.143E-02 0.017471 0.391E-04 14067.4108 487 -263.587779 0.229E-03 0.677273 0.143E-02 0.017469 0.391E-04 14087.3072 488 -263.587791 0.229E-03 0.677341 0.143E-02 0.017471 0.390E-04 14088.6900 489 -263.587796 0.229E-03 0.677386 0.143E-02 0.017471 0.390E-04 14112.4791 490 -263.587789 0.228E-03 0.677333 0.143E-02 0.017470 0.389E-04 14120.7426 491 -263.587798 0.228E-03 0.677393 0.143E-02 0.017472 0.388E-04 14131.0312 492 -263.587808 0.228E-03 0.677471 0.143E-02 0.017473 0.388E-04 14145.1617 493 -263.587808 0.227E-03 0.677464 0.142E-02 0.017473 0.387E-04 14164.9204 494 -263.587794 0.227E-03 0.677379 0.142E-02 0.017471 0.387E-04 14168.9411 495 -263.587776 0.228E-03 0.677282 0.142E-02 0.017468 0.388E-04 14188.2471 496 -263.587770 0.227E-03 0.677252 0.142E-02 0.017467 0.387E-04 14194.6018 497 -263.587722 0.227E-03 0.676988 0.142E-02 0.017458 0.386E-04 14217.9809 501 -263.587708 0.226E-03 0.676886 0.142E-02 0.017456 0.384E-04 14227.1509 502 -263.587702 0.226E-03 0.676835 0.142E-02 0.017455 0.383E-04 14236.8969 504 -263.587687 0.225E-03 0.676747 0.141E-02 0.017452 0.382E-04 14243.1774 505 -263.587674 0.225E-03 0.676674 0.141E-02 0.017450 0.382E-04 14255.5115 506 -263.587654 0.226E-03 0.676551 0.141E-02 0.017447 0.383E-04 14263.3408 507 -263.587662 0.225E-03 0.676612 0.141E-02 0.017448 0.382E-04 14275.9773 510 -263.587664 0.224E-03 0.676637 0.141E-02 0.017448 0.380E-04 14286.4371 511 -263.587692 0.226E-03 0.676844 0.142E-02 0.017452 0.382E-04 14292.7970 512 -263.587695 0.225E-03 0.676885 0.142E-02 0.017452 0.381E-04 14305.0167 513 -263.587692 0.225E-03 0.676873 0.141E-02 0.017451 0.380E-04 14316.0148 515 -263.587683 0.224E-03 0.676818 0.141E-02 0.017450 0.379E-04 14324.2891 516 -263.587661 0.225E-03 0.676680 0.141E-02 0.017446 0.380E-04 14338.3103 518 -263.587651 0.224E-03 0.676640 0.141E-02 0.017444 0.379E-04 14341.6475 519 -263.587642 0.224E-03 0.676589 0.141E-02 0.017442 0.379E-04 14362.0796 520 -263.587644 0.223E-03 0.676605 0.140E-02 0.017443 0.378E-04 14373.3584 521 -263.587660 0.224E-03 0.676722 0.141E-02 0.017445 0.378E-04 14383.7916 522 -263.587650 0.223E-03 0.676656 0.141E-02 0.017443 0.378E-04 14390.6777 525 -263.587649 0.222E-03 0.676664 0.140E-02 0.017443 0.376E-04 14414.7210 527 -263.587634 0.220E-03 0.676611 0.138E-02 0.017439 0.373E-04 14422.7177 528 -263.587636 0.219E-03 0.676634 0.138E-02 0.017440 0.372E-04 14431.6500 529 -263.587636 0.219E-03 0.676639 0.137E-02 0.017439 0.371E-04 14436.5578 530 -263.587634 0.219E-03 0.676637 0.137E-02 0.017439 0.370E-04 14449.0728 531 -263.587641 0.218E-03 0.676670 0.137E-02 0.017440 0.370E-04 14463.8910 532 -263.587637 0.218E-03 0.676628 0.137E-02 0.017440 0.369E-04 14475.1448 533 -263.587630 0.218E-03 0.676597 0.136E-02 0.017439 0.369E-04 14484.6819 534 -263.587614 0.218E-03 0.676497 0.137E-02 0.017436 0.369E-04 14497.8669 535 -263.587617 0.217E-03 0.676509 0.136E-02 0.017436 0.369E-04 14513.0946 536 -263.587602 0.217E-03 0.676420 0.136E-02 0.017434 0.369E-04 14517.1770 537 -263.587597 0.217E-03 0.676365 0.136E-02 0.017434 0.368E-04 14522.8759 539 -263.587615 0.217E-03 0.676506 0.136E-02 0.017436 0.367E-04 14538.2367 540 -263.587601 0.217E-03 0.676417 0.136E-02 0.017433 0.368E-04 14548.5087 541 -263.587604 0.217E-03 0.676459 0.136E-02 0.017434 0.367E-04 14568.6088 542 -263.587613 0.216E-03 0.676513 0.136E-02 0.017435 0.367E-04 14572.5943 543 -263.587631 0.217E-03 0.676626 0.136E-02 0.017438 0.367E-04 14575.1662 544 -263.587622 0.217E-03 0.676570 0.136E-02 0.017437 0.367E-04 14594.7799 545 -263.587632 0.216E-03 0.676623 0.136E-02 0.017439 0.366E-04 14606.8785 546 -263.587646 0.216E-03 0.676691 0.136E-02 0.017441 0.367E-04 14617.1307 547 -263.587647 0.216E-03 0.676687 0.136E-02 0.017442 0.366E-04 14622.7074 548 -263.587639 0.216E-03 0.676640 0.135E-02 0.017440 0.366E-04 14645.4848 549 -263.587635 0.215E-03 0.676622 0.135E-02 0.017440 0.365E-04 14650.2790 551 -263.587613 0.215E-03 0.676466 0.135E-02 0.017436 0.365E-04 14655.4689 552 -263.587622 0.215E-03 0.676519 0.135E-02 0.017438 0.364E-04 14672.1934 553 -263.587644 0.216E-03 0.676658 0.135E-02 0.017441 0.365E-04 14680.0333 554 -263.587656 0.216E-03 0.676731 0.135E-02 0.017443 0.365E-04 14687.4434 555 -263.587663 0.215E-03 0.676774 0.135E-02 0.017444 0.365E-04 14695.0798 556 -263.587674 0.215E-03 0.676823 0.135E-02 0.017447 0.365E-04 14711.8128 557 -263.587679 0.215E-03 0.676852 0.135E-02 0.017448 0.364E-04 14722.2935 558 -263.587686 0.215E-03 0.676878 0.135E-02 0.017449 0.364E-04 14737.0929 559 -263.587687 0.214E-03 0.676900 0.134E-02 0.017449 0.363E-04 14754.6899 560 -263.587681 0.214E-03 0.676859 0.134E-02 0.017448 0.363E-04 14765.2048 561 -263.587669 0.214E-03 0.676785 0.134E-02 0.017446 0.363E-04 14769.1061 562 -263.587683 0.214E-03 0.676867 0.134E-02 0.017448 0.363E-04 14777.8253 563 -263.587698 0.214E-03 0.676964 0.134E-02 0.017451 0.363E-04 14799.5243 564 -263.587690 0.213E-03 0.676875 0.134E-02 0.017451 0.362E-04 14813.2081 565 -263.587684 0.213E-03 0.676850 0.134E-02 0.017450 0.361E-04 14827.0222 566 -263.587682 0.213E-03 0.676834 0.133E-02 0.017449 0.361E-04 14848.1126 567 -263.587676 0.213E-03 0.676783 0.133E-02 0.017448 0.360E-04 14850.9077 568 -263.587667 0.212E-03 0.676736 0.133E-02 0.017447 0.360E-04 14852.3891 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.744674882526748E-002 ------- .. >>>>> [ RES MEM : 9.765236 GB ] [ VIRT MEM : 21.977962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25590.633342 s ] [ CPU TIME: 3216549.493395 s ] <<<<< .. * Number of generators 10485750 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 9.626545 GB ] [ VIRT MEM : 21.839264 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25590.898550 s ] [ CPU TIME: 3216549.758426 s ] <<<<< .. * Number of selectors 10485750 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8797919705825420 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.48099394 # PT2 -0.10667279 0.00021237 # rPT2 -0.10484361 0.00020873 # # E+PT2 -263.58766673 0.00021237 # E+rPT2 -263.58583755 0.00020873 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 6.762763833104708E-003 E = -263.480993937239 Variance = 0.676735618578019 +/- 1.331167378770873E-003 PT norm = 0.132086141685142 +/- 1.361946876674743E-004 PT2 = -0.106672790022211 +/- 2.123668001130288E-004 rPT2 = -0.104843609894448 +/- 2.087252235640098E-004 E+PT2 = -263.587666727262 +/- 2.123668001130288E-004 E+rPT2 = -263.585837547134 +/- 2.087252235640098E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.59980286654 Vee = 296.653597299961 Vecp = 0.000000000000000E+000 T = 263.213671408893 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1142 -263.60894872 -0.1228 -263.61191374 -0.1317 -263.61115373 -0.1406 -263.61256357 -0.1518 -263.61421400 -0.1705 -263.61483594 -0.2043 -263.61256129 =========== =================== * Number of unique alpha determinants 813148 * Number of unique beta determinants 813021 .. >>>>> [ RES MEM : 12.873142 GB ] [ VIRT MEM : 26.856560 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25823.253514 s ] [ CPU TIME: 3241081.828090 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) 33.64330377057195 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4809939372 0.006763 0.229E-02 1 -263.4927896960 0.006995 0.231E-03 2 -263.4930271518 0.007001 0.125E-04 3 -263.4930642353 0.007060 0.165E-05 4 -263.4930693214 0.007078 0.323E-06 5 -263.4930702424 0.007071 0.588E-07 6 -263.4930704160 0.007064 0.129E-07 7 -263.4930704571 0.007061 0.280E-08 8 -263.4930704657 0.007059 0.585E-09 9 -263.4930704674 0.007059 0.110E-09 10 -263.4930704678 0.007058 0.197E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 34.769085 GB ] [ VIRT MEM : 55.034500 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27733.208705 s ] [ CPU TIME: 3447077.835807 s ] <<<<< .. .. >>>>> [ RES MEM : 12.737778 GB ] [ VIRT MEM : 26.675106 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27735.014499 s ] [ CPU TIME: 3447079.978907 s ] <<<<< .. * Energy of state 1 -263.4930704677826 * S^2 of state 1 0.7058028018029163E-02 * Saved determinants 20971520 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 12.729374 GB ] [ VIRT MEM : 26.675106 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27855.577932 s ] [ CPU TIME: 3448036.661380 s ] <<<<< .. * Number of generators 20971499 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 12.007477 GB ] [ VIRT MEM : 24.449570 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27862.406418 s ] [ CPU TIME: 3448387.971129 s ] <<<<< .. * Number of selectors 20971499 * pt2_n_tasks_max 870 * PT2 Energy denominator -263.4930704677826 .. >>>>> [ RES MEM : 15.185257 GB ] [ VIRT MEM : 27.808781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27874.036396 s ] [ CPU TIME: 3449540.533312 s ] <<<<< .. * Number of generators 20971499 * Number of comb teeth 100 .. >>>>> [ RES MEM : 15.185257 GB ] [ VIRT MEM : 27.808781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27874.495790 s ] [ CPU TIME: 3449540.992484 s ] <<<<< .. * Number of selectors 20971499 * pt2_n_tasks_max 870 * Number of tasks 22608237 * Number of fragmented tasks 32444 * Number of threads for PT2 128 * Memory (Gb) 60.30091836947948 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.592041 0.277E-02 0.643005 0.156E-01 0.015797 0.496E-03 1553.2910 4 -263.590050 0.287E-02 0.630370 0.174E-01 0.015465 0.493E-03 1962.2261 5 -263.589358 0.229E-02 0.627403 0.135E-01 0.015327 0.401E-03 2324.7510 6 -263.588741 0.196E-02 0.622110 0.123E-01 0.015259 0.331E-03 2713.3615 7 -263.588504 0.166E-02 0.620712 0.104E-01 0.015212 0.282E-03 3051.5739 8 -263.589958 0.208E-02 0.631965 0.147E-01 0.015415 0.320E-03 3438.3846 9 -263.590259 0.185E-02 0.632858 0.130E-01 0.015483 0.289E-03 3797.6626 10 -263.590754 0.173E-02 0.636494 0.122E-01 0.015549 0.267E-03 3880.2890 11 -263.590874 0.156E-02 0.637566 0.110E-01 0.015563 0.241E-03 4002.0087 12 -263.590446 0.149E-02 0.634696 0.105E-01 0.015494 0.230E-03 4292.0984 13 -263.590383 0.137E-02 0.634282 0.962E-02 0.015486 0.211E-03 4499.2906 14 -263.590094 0.130E-02 0.632345 0.911E-02 0.015442 0.200E-03 4797.2913 15 -263.589544 0.133E-02 0.628870 0.918E-02 0.015353 0.207E-03 5080.3901 16 -263.589315 0.126E-02 0.627492 0.869E-02 0.015313 0.198E-03 5113.3352 17 -263.589406 0.119E-02 0.627026 0.817E-02 0.015354 0.190E-03 5227.7865 18 -263.589814 0.119E-02 0.629897 0.825E-02 0.015417 0.189E-03 5460.5283 19 -263.589792 0.113E-02 0.629254 0.783E-02 0.015427 0.179E-03 5797.8672 20 -263.589680 0.108E-02 0.628295 0.748E-02 0.015413 0.170E-03 6118.4039 21 -263.589751 0.103E-02 0.628667 0.713E-02 0.015426 0.162E-03 6193.1516 22 -263.589530 0.100E-02 0.627117 0.697E-02 0.015395 0.158E-03 6406.0844 23 -263.589671 0.968E-03 0.627704 0.669E-02 0.015424 0.154E-03 6545.7192 24 -263.589990 0.981E-03 0.629744 0.672E-02 0.015476 0.156E-03 6732.2627 25 -263.589898 0.945E-03 0.629284 0.646E-02 0.015461 0.150E-03 6838.0375 26 -263.590210 0.961E-03 0.631584 0.663E-02 0.015504 0.151E-03 6902.8111 27 -263.590340 0.928E-03 0.632377 0.637E-02 0.015525 0.147E-03 7202.5360 28 -263.590122 0.920E-03 0.631234 0.624E-02 0.015483 0.148E-03 7498.8753 29 -263.590067 0.890E-03 0.630737 0.604E-02 0.015478 0.142E-03 7788.4957 30 -263.589821 0.894E-03 0.629393 0.599E-02 0.015432 0.145E-03 8046.0091 31 -263.589865 0.866E-03 0.629916 0.582E-02 0.015432 0.140E-03 8114.2760 32 -263.589689 0.856E-03 0.628829 0.574E-02 0.015401 0.139E-03 8367.5054 33 -263.589648 0.831E-03 0.628772 0.556E-02 0.015388 0.136E-03 8488.8834 34 -263.589552 0.811E-03 0.627986 0.545E-02 0.015378 0.132E-03 8758.7710 35 -263.589593 0.789E-03 0.628210 0.529E-02 0.015385 0.128E-03 8875.3620 36 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-263.590021 0.219E-03 0.630693 0.141E-02 0.015458 0.360E-04 29340.1802 675 -263.590049 0.220E-03 0.630866 0.141E-02 0.015463 0.361E-04 29359.8355 676 -263.590052 0.219E-03 0.630886 0.141E-02 0.015463 0.360E-04 29369.8454 677 -263.590043 0.219E-03 0.630834 0.141E-02 0.015462 0.360E-04 29381.6563 678 -263.590051 0.219E-03 0.630874 0.141E-02 0.015463 0.360E-04 29395.4770 679 -263.590050 0.219E-03 0.630867 0.141E-02 0.015463 0.359E-04 29427.0286 680 -263.590056 0.218E-03 0.630916 0.140E-02 0.015464 0.359E-04 29428.9639 681 -263.590051 0.218E-03 0.630880 0.140E-02 0.015463 0.358E-04 29449.2086 682 -263.590032 0.219E-03 0.630753 0.141E-02 0.015460 0.359E-04 29479.6241 683 -263.590045 0.219E-03 0.630838 0.141E-02 0.015462 0.359E-04 29495.4801 684 -263.590037 0.219E-03 0.630786 0.141E-02 0.015461 0.359E-04 29516.7982 685 -263.590040 0.218E-03 0.630788 0.140E-02 0.015462 0.358E-04 29544.8101 686 -263.590028 0.218E-03 0.630718 0.140E-02 0.015460 0.358E-04 29562.3502 687 -263.590026 0.218E-03 0.630707 0.140E-02 0.015459 0.358E-04 29572.6671 689 -263.590006 0.218E-03 0.630600 0.140E-02 0.015456 0.358E-04 29583.9743 690 -263.590011 0.218E-03 0.630649 0.140E-02 0.015456 0.357E-04 29606.5460 693 -263.590008 0.217E-03 0.630661 0.139E-02 0.015455 0.356E-04 29627.6445 694 -263.590021 0.217E-03 0.630747 0.139E-02 0.015457 0.356E-04 29654.0105 695 -263.590021 0.216E-03 0.630747 0.139E-02 0.015457 0.355E-04 29661.2348 696 -263.590016 0.216E-03 0.630718 0.139E-02 0.015456 0.355E-04 29673.9460 698 -263.590011 0.216E-03 0.630691 0.139E-02 0.015455 0.354E-04 29696.0776 700 -263.590007 0.215E-03 0.630669 0.138E-02 0.015455 0.353E-04 29717.1810 701 -263.590007 0.215E-03 0.630679 0.138E-02 0.015454 0.352E-04 29726.0009 702 -263.590009 0.214E-03 0.630680 0.138E-02 0.015455 0.352E-04 29744.5591 704 -263.590021 0.214E-03 0.630773 0.138E-02 0.015457 0.351E-04 29749.8317 706 -263.590026 0.213E-03 0.630790 0.137E-02 0.015458 0.350E-04 29763.3847 707 -263.590026 0.213E-03 0.630772 0.137E-02 0.015458 0.350E-04 29785.3159 709 -263.590014 0.213E-03 0.630679 0.137E-02 0.015457 0.350E-04 29816.7306 710 -263.590002 0.213E-03 0.630591 0.137E-02 0.015455 0.350E-04 29841.5815 711 -263.590014 0.213E-03 0.630683 0.137E-02 0.015456 0.350E-04 29850.7243 712 -263.590016 0.213E-03 0.630698 0.137E-02 0.015457 0.349E-04 29870.8799 713 -263.590024 0.213E-03 0.630743 0.137E-02 0.015458 0.349E-04 29895.6528 715 -263.590027 0.212E-03 0.630759 0.136E-02 0.015458 0.348E-04 29936.6016 718 -263.590017 0.211E-03 0.630700 0.136E-02 0.015457 0.347E-04 29964.0274 719 -263.590015 0.211E-03 0.630699 0.136E-02 0.015456 0.346E-04 29994.5617 720 -263.590016 0.211E-03 0.630701 0.135E-02 0.015456 0.346E-04 30012.9324 721 -263.590011 0.210E-03 0.630675 0.135E-02 0.015456 0.346E-04 30018.2439 722 -263.590004 0.210E-03 0.630628 0.135E-02 0.015454 0.345E-04 30030.3909 725 -263.590014 0.210E-03 0.630712 0.135E-02 0.015456 0.344E-04 30050.2299 726 -263.590013 0.209E-03 0.630702 0.134E-02 0.015456 0.344E-04 30074.8180 727 -263.590015 0.209E-03 0.630733 0.134E-02 0.015456 0.343E-04 30082.4938 731 -263.590011 0.208E-03 0.630726 0.134E-02 0.015455 0.341E-04 30096.7565 734 -263.590003 0.207E-03 0.630667 0.133E-02 0.015453 0.341E-04 30120.1217 735 -263.590001 0.207E-03 0.630658 0.133E-02 0.015453 0.340E-04 30139.1077 738 -263.589991 0.207E-03 0.630575 0.133E-02 0.015452 0.339E-04 30165.2882 739 -263.589987 0.206E-03 0.630550 0.133E-02 0.015451 0.339E-04 30171.6603 740 -263.589995 0.206E-03 0.630580 0.132E-02 0.015453 0.339E-04 30186.5123 741 -263.589986 0.206E-03 0.630517 0.132E-02 0.015452 0.339E-04 30208.5737 742 -263.589974 0.206E-03 0.630443 0.132E-02 0.015450 0.339E-04 30228.2457 744 -263.589987 0.206E-03 0.630512 0.133E-02 0.015452 0.339E-04 30261.4120 745 -263.589989 0.206E-03 0.630521 0.132E-02 0.015453 0.339E-04 30279.8202 746 -263.589993 0.206E-03 0.630556 0.132E-02 0.015453 0.339E-04 30298.8382 747 -263.589983 0.206E-03 0.630483 0.132E-02 0.015452 0.338E-04 30318.0521 748 -263.589987 0.206E-03 0.630503 0.132E-02 0.015452 0.338E-04 30360.2098 750 -263.589984 0.205E-03 0.630471 0.132E-02 0.015452 0.337E-04 30369.0077 751 -263.589979 0.205E-03 0.630441 0.132E-02 0.015451 0.337E-04 30375.3035 752 -263.589980 0.205E-03 0.630436 0.132E-02 0.015452 0.336E-04 30388.9073 756 -263.589968 0.203E-03 0.630346 0.131E-02 0.015450 0.334E-04 30409.1023 758 -263.589982 0.203E-03 0.630430 0.131E-02 0.015453 0.334E-04 30432.6893 760 -263.589983 0.203E-03 0.630429 0.130E-02 0.015453 0.333E-04 30471.5360 761 -263.589986 0.203E-03 0.630441 0.130E-02 0.015454 0.333E-04 30473.9845 762 -263.589983 0.202E-03 0.630413 0.130E-02 0.015454 0.333E-04 30478.2043 763 -263.589998 0.203E-03 0.630522 0.130E-02 0.015456 0.333E-04 30496.6457 764 -263.590001 0.202E-03 0.630545 0.130E-02 0.015456 0.332E-04 30498.5223 765 -263.589994 0.202E-03 0.630508 0.130E-02 0.015455 0.332E-04 30521.3553 766 -263.589994 0.202E-03 0.630499 0.130E-02 0.015455 0.332E-04 30525.4407 767 -263.590001 0.202E-03 0.630536 0.130E-02 0.015457 0.332E-04 30537.2297 768 -263.590016 0.202E-03 0.630628 0.130E-02 0.015459 0.332E-04 30568.5060 769 -263.590013 0.202E-03 0.630618 0.130E-02 0.015458 0.332E-04 30592.5970 770 -263.590010 0.202E-03 0.630597 0.130E-02 0.015458 0.331E-04 30613.6526 772 -263.590005 0.201E-03 0.630569 0.129E-02 0.015457 0.330E-04 30627.4110 774 -263.590011 0.201E-03 0.630645 0.129E-02 0.015457 0.330E-04 30651.7672 775 -263.590018 0.201E-03 0.630696 0.129E-02 0.015458 0.330E-04 30680.9670 779 -263.590022 0.200E-03 0.630728 0.129E-02 0.015458 0.329E-04 30704.4467 780 -263.590041 0.201E-03 0.630855 0.129E-02 0.015461 0.330E-04 30713.7905 781 -263.590044 0.201E-03 0.630879 0.129E-02 0.015462 0.329E-04 30736.0309 782 -263.590046 0.200E-03 0.630903 0.129E-02 0.015462 0.329E-04 30746.4819 785 -263.590041 0.200E-03 0.630881 0.129E-02 0.015461 0.328E-04 30769.0295 786 -263.590033 0.200E-03 0.630836 0.129E-02 0.015459 0.328E-04 30793.6243 787 -263.590026 0.199E-03 0.630795 0.128E-02 0.015458 0.327E-04 30799.5888 790 -263.590017 0.199E-03 0.630734 0.128E-02 0.015457 0.326E-04 30835.6406 793 -263.590014 0.198E-03 0.630706 0.128E-02 0.015456 0.325E-04 30858.6917 794 -263.590001 0.198E-03 0.630625 0.128E-02 0.015454 0.325E-04 30883.5714 795 -263.590001 0.198E-03 0.630622 0.128E-02 0.015454 0.325E-04 30890.0200 796 -263.589989 0.198E-03 0.630538 0.128E-02 0.015452 0.325E-04 30919.2570 797 -263.589982 0.198E-03 0.630488 0.128E-02 0.015451 0.325E-04 30924.6860 798 -263.589987 0.198E-03 0.630496 0.127E-02 0.015453 0.325E-04 30944.6561 799 -263.589993 0.198E-03 0.630523 0.127E-02 0.015454 0.324E-04 30973.2575 800 -263.589996 0.197E-03 0.630538 0.127E-02 0.015455 0.324E-04 30978.7074 801 -263.590018 0.199E-03 0.630665 0.128E-02 0.015459 0.326E-04 31008.0485 802 -263.590022 0.198E-03 0.630685 0.127E-02 0.015459 0.326E-04 31011.6967 803 -263.590026 0.198E-03 0.630713 0.127E-02 0.015460 0.326E-04 31035.1222 805 -263.590019 0.198E-03 0.630655 0.127E-02 0.015459 0.325E-04 31065.3404 808 -263.590049 0.198E-03 0.630835 0.127E-02 0.015464 0.325E-04 31100.9668 810 -263.590031 0.198E-03 0.630705 0.127E-02 0.015462 0.325E-04 31125.9092 814 -263.590003 0.197E-03 0.630521 0.126E-02 0.015458 0.323E-04 31151.0505 816 -263.589996 0.196E-03 0.630469 0.126E-02 0.015457 0.323E-04 31154.2173 817 -263.589990 0.196E-03 0.630426 0.126E-02 0.015456 0.322E-04 31183.2598 818 -263.589989 0.196E-03 0.630416 0.126E-02 0.015456 0.322E-04 31191.1735 821 -263.589980 0.195E-03 0.630366 0.126E-02 0.015454 0.321E-04 31214.3295 822 -263.589987 0.195E-03 0.630404 0.126E-02 0.015455 0.321E-04 31241.8767 826 -263.589988 0.195E-03 0.630414 0.125E-02 0.015455 0.320E-04 31274.0733 827 -263.589981 0.195E-03 0.630367 0.125E-02 0.015454 0.320E-04 31287.0383 829 -263.589997 0.195E-03 0.630482 0.125E-02 0.015456 0.319E-04 31300.5753 830 -263.590002 0.194E-03 0.630538 0.125E-02 0.015457 0.319E-04 31309.7421 832 -263.590002 0.194E-03 0.630517 0.125E-02 0.015457 0.318E-04 31330.8759 833 -263.590002 0.194E-03 0.630528 0.125E-02 0.015457 0.318E-04 31362.8125 834 -263.590030 0.196E-03 0.630703 0.126E-02 0.015461 0.321E-04 31404.2485 842 -263.590036 0.194E-03 0.630727 0.125E-02 0.015463 0.319E-04 31410.3227 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.546282568398619E-002 ------- .. >>>>> [ RES MEM : 21.323154 GB ] [ VIRT MEM : 34.919922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59371.345472 s ] [ CPU TIME: 7450746.333032 s ] <<<<< .. * Number of generators 20971499 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 21.323154 GB ] [ VIRT MEM : 34.919922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59371.858037 s ] [ CPU TIME: 7450746.845380 s ] <<<<< .. * Number of selectors 20971499 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8908577019302659 Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.49307047 # PT2 -0.09696590 0.00019426 # rPT2 -0.09548936 0.00019130 # # E+PT2 -263.59003637 0.00019426 # E+rPT2 -263.58855983 0.00019130 # ============ ============================= N_det = 20971520 N_states = 1 * State 1 < S^2 > = 7.058028018029163E-003 E = -263.493070467783 Variance = 0.630726834876402 +/- 1.250500118981976E-003 PT norm = 0.124349610711036 +/- 1.282140229933531E-004 PT2 = -9.696589960162413E-002 +/- 1.942628214956345E-004 rPT2 = -9.548936420819810E-002 +/- 1.913047101106677E-004 E+PT2 = -263.590036367384 +/- 1.942628214956345E-004 E+rPT2 = -263.588559831991 +/- 1.913047101106677E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540220442 Ven = -1032.61666275189 Vee = 296.631813868008 Vecp = 0.000000000000000E+000 T = 263.240238195661 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1048 -263.61634927 -0.1142 -263.61286523 -0.1228 -263.61315729 -0.1317 -263.61232557 -0.1406 -263.61297315 -0.1518 -263.61404171 -0.1705 -263.61456249 =========== =================== * Number of unique alpha determinants 1364514 * Number of unique beta determinants 1365059 .. >>>>> [ RES MEM : 23.798965 GB ] [ VIRT MEM : 39.942928 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60220.231357 s ] [ CPU TIME: 7538189.263465 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) 65.91524820029736 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4930704678 0.007058 0.230E-02 1 -263.5054527012 0.007007 0.227E-03 2 -263.5056961841 0.007031 0.137E-04 3 -263.5057351787 0.007090 0.187E-05 4 -263.5057413089 0.007112 0.451E-06 5 -263.5057426600 0.007105 0.942E-07 6 -263.5057429564 0.007098 0.246E-07 7 -263.5057430349 0.007095 0.619E-08 8 -263.5057430545 0.007093 0.141E-08 9 -263.5057430591 0.007092 0.361E-09 10 -263.5057430603 0.007091 0.923E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 67.567711 GB ] [ VIRT MEM : 96.317944 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67209.173533 s ] [ CPU TIME: 8271589.092056 s ] <<<<< .. .. >>>>> [ RES MEM : 23.505154 GB ] [ VIRT MEM : 39.599174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67212.713812 s ] [ CPU TIME: 8271592.620380 s ] <<<<< .. * Energy of state 1 -263.5057430602596 * S^2 of state 1 0.7090943689189739E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 23.499352 GB ] [ VIRT MEM : 39.599918 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67417.511703 s ] [ CPU TIME: 8273528.187450 s ] <<<<< .. * Number of generators 41942992 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 22.002972 GB ] [ VIRT MEM : 35.351063 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67431.011950 s ] [ CPU TIME: 8274015.551842 s ] <<<<< .. * Number of selectors 41942992 * pt2_n_tasks_max 870 * PT2 Energy denominator -263.5057430602596 .. >>>>> [ RES MEM : 28.351234 GB ] [ VIRT MEM : 42.050117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67454.205850 s ] [ CPU TIME: 8276261.031400 s ] <<<<< .. * Number of generators 41942992 * Number of comb teeth 100 .. >>>>> [ RES MEM : 28.351234 GB ] [ VIRT MEM : 42.050117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67455.097413 s ] [ CPU TIME: 8276261.922657 s ] <<<<< .. * Number of selectors 41942992 * pt2_n_tasks_max 870 * Number of tasks 43599308 * Number of fragmented tasks 32963 * Number of threads for PT2 128 * Memory (Gb) 62.58763618707657 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.597067 0.247E-02 0.609325 0.167E-01 0.014201 0.418E-03 3083.0392 4 -263.593894 0.384E-02 0.587100 0.267E-01 0.013745 0.572E-03 3874.3395 5 -263.594393 0.295E-02 0.594319 0.216E-01 0.013726 0.433E-03 4624.9029 6 -263.594102 0.240E-02 0.594205 0.174E-01 0.013628 0.363E-03 5383.1259 7 -263.593938 0.201E-02 0.591148 0.149E-01 0.013650 0.305E-03 6032.5898 8 -263.592641 0.219E-02 0.583650 0.150E-01 0.013434 0.344E-03 6786.2882 9 -263.592711 0.193E-02 0.584420 0.132E-01 0.013438 0.302E-03 7536.3704 10 -263.592044 0.185E-02 0.580068 0.126E-01 0.013332 0.291E-03 7781.2662 11 -263.592158 0.167E-02 0.579900 0.114E-01 0.013372 0.265E-03 8012.2972 12 -263.592537 0.157E-02 0.581794 0.105E-01 0.013440 0.252E-03 8591.7392 13 -263.592812 0.147E-02 0.583701 0.986E-02 0.013480 0.234E-03 8989.8200 14 -263.592368 0.143E-02 0.580272 0.976E-02 0.013419 0.225E-03 9600.9922 15 -263.591776 0.146E-02 0.576048 0.100E-01 0.013337 0.225E-03 10176.1657 16 -263.591557 0.138E-02 0.574600 0.950E-02 0.013304 0.213E-03 10219.5436 17 -263.590987 0.142E-02 0.571169 0.957E-02 0.013207 0.223E-03 10464.6152 18 -263.590840 0.135E-02 0.570468 0.904E-02 0.013180 0.212E-03 10908.2303 19 -263.590743 0.128E-02 0.569556 0.859E-02 0.013172 0.200E-03 11526.6917 20 -263.591076 0.126E-02 0.571635 0.841E-02 0.013226 0.197E-03 12172.3952 21 -263.590812 0.122E-02 0.569980 0.817E-02 0.013183 0.192E-03 12265.6117 22 -263.591345 0.128E-02 0.572760 0.828E-02 0.013283 0.209E-03 12718.7468 23 -263.590967 0.129E-02 0.570228 0.831E-02 0.013226 0.209E-03 12910.1913 24 -263.590969 0.123E-02 0.570185 0.795E-02 0.013229 0.200E-03 13384.7213 25 -263.590790 0.119E-02 0.568849 0.774E-02 0.013203 0.193E-03 13644.6597 26 -263.590442 0.120E-02 0.566796 0.772E-02 0.013146 0.195E-03 13756.8062 27 -263.590982 0.128E-02 0.569687 0.798E-02 0.013243 0.212E-03 14361.4001 28 -263.590859 0.124E-02 0.568637 0.776E-02 0.013232 0.204E-03 14956.5767 29 -263.590943 0.120E-02 0.569204 0.751E-02 0.013246 0.198E-03 15511.3552 30 -263.590817 0.116E-02 0.568165 0.733E-02 0.013230 0.192E-03 16078.2302 31 -263.590877 0.113E-02 0.568552 0.710E-02 0.013238 0.185E-03 16193.1562 32 -263.591005 0.110E-02 0.569149 0.690E-02 0.013263 0.181E-03 16726.8900 33 -263.591102 0.107E-02 0.570050 0.674E-02 0.013272 0.176E-03 16928.2407 34 -263.591248 0.105E-02 0.571259 0.666E-02 0.013289 0.171E-03 17490.5303 35 -263.591300 0.102E-02 0.572006 0.651E-02 0.013288 0.166E-03 17731.9200 36 -263.591313 0.988E-03 0.572048 0.632E-02 0.013291 0.162E-03 17926.2689