Master : irene4385 Slaves : irene4389,irene4395,irene5315,irene5323,irene4386,irene5303,irene5316,irene6153,irene6222 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 tetrazine_opt as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 24/06/2021 22:41:27 =============== Quantum Package =============== Git Commit: Merge branch 'master' into dev Git Date : Sat Jun 19 00:36:08 2021 +0200 Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 EZFIO Dir : tetrazine_opt Task server running : tcp://10.131.2.26:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000285 s ] [ CPU TIME: 0.041861 s ] <<<<< .. * mo_num 94 MO map initialized: 9970345 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018612 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.043548 s ] [ CPU TIME: 0.264772 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.047434 s ] [ CPU TIME: 0.753979 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.051654 s ] [ CPU TIME: 1.289730 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.063153 s ] [ CPU TIME: 2.750545 s ] <<<<< .. AO map initialized : 12753775 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019165 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.067457 s ] [ CPU TIME: 3.293505 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019165 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.068192 s ] [ CPU TIME: 3.386961 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.071494 s ] [ CPU TIME: 3.792029 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.072178 s ] [ CPU TIME: 3.879339 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.076757 s ] [ CPU TIME: 4.396892 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019333 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.081229 s ] [ CPU TIME: 4.911678 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019333 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.082433 s ] [ CPU TIME: 5.065159 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019505 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.085517 s ] [ CPU TIME: 5.450310 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.021984 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.148993 s ] [ CPU TIME: 9.419504 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022179 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.151541 s ] [ CPU TIME: 9.748765 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.022266 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.154610 s ] [ CPU TIME: 10.139425 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.022270 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.157920 s ] [ CPU TIME: 10.559080 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022278 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.160565 s ] [ CPU TIME: 10.896880 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 1.260543 C 6.000000 0.000000 0.000000 -1.260543 N 7.000000 0.000000 1.194211 0.661330 N 7.000000 0.000000 -1.194211 0.661330 N 7.000000 0.000000 1.194211 -0.661330 N 7.000000 0.000000 -1.194211 -0.661330 H 1.000000 0.000000 0.000000 2.338174 H 1.000000 0.000000 0.000000 -2.338174 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0776 Angstrom Sorting the map AO integrals provided: Size of AO map : 73.1072196960449 MB Number of AO integrals : 6529765 cpu time : 288.183763000000 s wall time : 2.45095610618591 s ( x 117.580140367532 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.126785 GB ] [ VIRT MEM : 8.943726 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.516353 s ] [ CPU TIME: 291.245710 s ] <<<<< .. Read mo_coef Buffers : 29.37022 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.746864 GB ] [ VIRT MEM : 11.365578 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.582663 s ] [ CPU TIME: 298.101492 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.746864 GB ] [ VIRT MEM : 11.365578 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.583389 s ] [ CPU TIME: 298.197446 s ] <<<<< .. 2.000000 % in 3.24245190620422 s 190.150753021240 MB Molecular integrals provided: Size of MO map 190.149932861328 MB Number of MO integrals: 9967352 cpu time : 362.489198000000 s wall time : 3.98249506950378 s ( x 91.0206269370638 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.935200 GB ] [ VIRT MEM : 9.763329 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.505164 s ] [ CPU TIME: 654.536526 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.935200 GB ] [ VIRT MEM : 9.763329 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.513439 s ] [ CPU TIME: 655.588816 s ] <<<<< .. * mo_label MCSCF * Number of determinants 20971520 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.935200 GB ] [ VIRT MEM : 9.763329 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.542259 s ] [ CPU TIME: 659.249760 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.935253 GB ] [ VIRT MEM : 9.763329 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.542984 s ] [ CPU TIME: 659.343095 s ] <<<<< .. * Dimension of the psi arrays 20971520 Starting slaves Read psi_det .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 2.190365 GB ] [ VIRT MEM : 11.014313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.176381 s ] [ CPU TIME: 1489.776999 s ] <<<<< .. Read psi_coef 20971520 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 2.499821 GB ] [ VIRT MEM : 11.327797 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121.087682 s ] [ CPU TIME: 1687.151230 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 2.499821 GB ] [ VIRT MEM : 11.327797 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121.088307 s ] [ CPU TIME: 1687.151516 s ] <<<<< .. .. >>>>> [ RES MEM : 2.499821 GB ] [ VIRT MEM : 11.327797 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121.088902 s ] [ CPU TIME: 1687.151769 s ] <<<<< .. Read n_states_diag * Number of unique alpha determinants 1009693 * Number of unique beta determinants 1009643 .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 6.573112 GB ] [ VIRT MEM : 17.836723 GB ] <<<<< .. .. >>>>> [ WALL TIME: 143.342373 s ] [ CPU TIME: 2744.902723 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 6.573292 GB ] [ VIRT MEM : 17.836723 GB ] <<<<< .. .. >>>>> [ WALL TIME: 143.343131 s ] [ CPU TIME: 2744.955196 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 6.573292 GB ] [ VIRT MEM : 17.836723 GB ] <<<<< .. .. >>>>> [ WALL TIME: 143.434157 s ] [ CPU TIME: 2747.099934 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 6.585896 GB ] [ VIRT MEM : 17.892208 GB ] <<<<< .. .. >>>>> [ WALL TIME: 143.584081 s ] [ CPU TIME: 2766.084609 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 6.585896 GB ] [ VIRT MEM : 17.892208 GB ] <<<<< .. .. >>>>> [ WALL TIME: 143.584788 s ] [ CPU TIME: 2766.178494 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 6.587440 GB ] [ VIRT MEM : 17.892208 GB ] <<<<< .. .. >>>>> [ WALL TIME: 143.675930 s ] [ CPU TIME: 2777.824000 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 6.410469 GB ] [ VIRT MEM : 16.547157 GB ] <<<<< .. .. >>>>> [ WALL TIME: 504.890307 s ] [ CPU TIME: 3356.351804 s ] <<<<< .. .. >>>>> [ RES MEM : 6.410469 GB ] [ VIRT MEM : 16.547157 GB ] <<<<< .. .. >>>>> [ WALL TIME: 504.890622 s ] [ CPU TIME: 3356.396572 s ] <<<<< .. * Nuclear repulsion energy 212.8576743830178 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 6.410469 GB ] [ VIRT MEM : 16.547157 GB ] <<<<< .. .. >>>>> [ WALL TIME: 504.891374 s ] [ CPU TIME: 3356.491554 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 7.558407 GB ] [ VIRT MEM : 17.642876 GB ] <<<<< .. .. >>>>> [ WALL TIME: 505.808855 s ] [ CPU TIME: 3382.197631 s ] <<<<< .. .. >>>>> [ RES MEM : 7.559631 GB ] [ VIRT MEM : 17.643009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 506.293728 s ] [ CPU TIME: 3405.245155 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 510.414164 s ] [ CPU TIME: 3488.394632 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 510.414873 s ] [ CPU TIME: 3488.394931 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 510.415496 s ] [ CPU TIME: 3488.395188 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 510.416077 s ] [ CPU TIME: 3488.395438 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 510.416657 s ] [ CPU TIME: 3488.395680 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 510.418129 s ] [ CPU TIME: 3488.396146 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 510.418728 s ] [ CPU TIME: 3488.396406 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 510.419315 s ] [ CPU TIME: 3488.396668 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: csf_based ] <<<<< .. .. >>>>> [ RES MEM : 8.378742 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 510.432547 s ] [ CPU TIME: 3490.066827 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 8.378742 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 510.433277 s ] [ CPU TIME: 3490.163500 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 8.378742 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 510.436433 s ] [ CPU TIME: 3490.564694 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 9.003769 GB ] [ VIRT MEM : 19.194271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 510.623647 s ] [ CPU TIME: 3513.936130 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 9.145794 GB ] [ VIRT MEM : 19.351013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 510.839335 s ] [ CPU TIME: 3541.510398 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 9.145794 GB ] [ VIRT MEM : 19.351013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 510.900229 s ] [ CPU TIME: 3549.248425 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 9.145794 GB ] [ VIRT MEM : 19.351013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 510.933512 s ] [ CPU TIME: 3553.478159 s ] <<<<< .. .. >>>>> [ RES MEM : 9.145794 GB ] [ VIRT MEM : 19.351013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 510.933764 s ] [ CPU TIME: 3553.511338 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20971520 * Number of threads for diagonalization 128 * Memory(Gb) 34.67495550960302 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.5145155229 0.002987 0.578E-10 1 -295.5145155231 0.002987 0.205E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 22.609566 GB ] [ VIRT MEM : 45.044250 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1162.579109 s ] [ CPU TIME: 4939.194656 s ] <<<<< .. .. >>>>> [ RES MEM : 9.015762 GB ] [ VIRT MEM : 19.260540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1163.325187 s ] [ CPU TIME: 4939.939133 s ] <<<<< .. * Energy of state 1 -295.5145155230721 * S^2 of state 1 0.2987112303131200E-02 * Saved determinants 20971520 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 8.219315 GB ] [ VIRT MEM : 18.463165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1303.408239 s ] [ CPU TIME: 5901.698440 s ] <<<<< .. * Number of generators 20971438 * Number of comb teeth 100 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 9.000622 GB ] [ VIRT MEM : 19.245399 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1304.189308 s ] [ CPU TIME: 5904.026518 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 9.163181 GB ] [ VIRT MEM : 19.402142 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1304.419977 s ] [ CPU TIME: 5933.501957 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 9.163181 GB ] [ VIRT MEM : 19.402142 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1304.423230 s ] [ CPU TIME: 5933.921852 s ] <<<<< .. .. >>>>> [ RES MEM : 9.211563 GB ] [ VIRT MEM : 19.319290 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1315.436218 s ] [ CPU TIME: 6138.135605 s ] <<<<< .. * Number of selectors 20971438 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 12.028797 GB ] [ VIRT MEM : 22.133282 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1316.752564 s ] [ CPU TIME: 6164.354774 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 870 * PT2 Energy denominator -295.5145155230721 .. >>>>> [ RES MEM : 13.995712 GB ] [ VIRT MEM : 24.091141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1328.600790 s ] [ CPU TIME: 7315.521973 s ] <<<<< .. * Number of generators 20971438 * Number of comb teeth 100 .. >>>>> [ RES MEM : 13.995712 GB ] [ VIRT MEM : 24.091141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1329.038054 s ] [ CPU TIME: 7315.959101 s ] <<<<< .. * Number of selectors 20971438 * pt2_n_tasks_max 870 * Number of tasks 21537110 * Number of fragmented tasks 10471 * Number of threads for PT2 128 * Memory (Gb) 47.17723233349621 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== * Number of active MOs 88 Active MOs: 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 39.118382 GB ] [ VIRT MEM : 53.621117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1380.979020 s ] [ CPU TIME: 8461.082520 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 50.159866 GB ] [ VIRT MEM : 68.146481 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1393.043620 s ] [ CPU TIME: 9942.332919 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 50.161720 GB ] [ VIRT MEM : 68.146481 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1393.044635 s ] [ CPU TIME: 9942.469053 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 50.163544 GB ] [ VIRT MEM : 68.146481 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1393.045934 s ] [ CPU TIME: 9942.634636 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 50.164898 GB ] [ VIRT MEM : 68.146481 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1393.046784 s ] [ CPU TIME: 9942.748221 s ] <<<<< .. 3 -295.557995 0.638E-02 0.356522 0.555E-01 0.005581 0.753E-03 2035.7634 4 -295.557600 0.430E-02 0.355839 0.372E-01 0.005504 0.512E-03 2453.5035 5 -295.557144 0.329E-02 0.350247 0.288E-01 0.005473 0.388E-03 2808.1897 6 -295.555476 0.318E-02 0.334402 0.286E-01 0.005289 0.368E-03 3186.8376 7 -295.556395 0.283E-02 0.339519 0.245E-01 0.005439 0.346E-03 3402.2539 8 -295.556152 0.245E-02 0.336842 0.213E-01 0.005418 0.298E-03 3722.9390 9 -295.555645 0.221E-02 0.332444 0.192E-01 0.005357 0.269E-03 3989.9971 10 -295.555819 0.198E-02 0.334609 0.173E-01 0.005374 0.241E-03 4049.6851 11 -295.556363 0.187E-02 0.341064 0.169E-01 0.005427 0.223E-03 4095.9764 12 -295.555882 0.177E-02 0.336833 0.160E-01 0.005367 0.212E-03 4190.0283 13 -295.556486 0.174E-02 0.342405 0.158E-01 0.005434 0.207E-03 4252.4689 14 -295.556710 0.162E-02 0.343262 0.146E-01 0.005475 0.196E-03 4436.4990 15 -295.556580 0.151E-02 0.340903 0.138E-01 0.005478 0.182E-03 4561.7230 16 -295.555895 0.158E-02 0.334727 0.143E-01 0.005398 0.188E-03 4595.7943 17 -295.556067 0.149E-02 0.335972 0.135E-01 0.005421 0.178E-03 4631.0032 18 -295.555646 0.147E-02 0.332391 0.132E-01 0.005369 0.176E-03 4697.7062 19 -295.555414 0.141E-02 0.330524 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0.328289 0.106E-02 0.005238 0.136E-04 15919.2305 1398 -295.554896 0.115E-03 0.328284 0.106E-02 0.005238 0.135E-04 15945.5165 1408 -295.554906 0.115E-03 0.328383 0.106E-02 0.005239 0.135E-04 15946.9251 1412 -295.554902 0.115E-03 0.328363 0.106E-02 0.005239 0.135E-04 15953.3237 1414 -295.554893 0.115E-03 0.328278 0.106E-02 0.005238 0.135E-04 15959.8537 1415 -295.554891 0.115E-03 0.328254 0.106E-02 0.005237 0.135E-04 15968.7921 1422 -295.554897 0.115E-03 0.328302 0.106E-02 0.005238 0.135E-04 15987.0039 1430 -295.554889 0.114E-03 0.328221 0.105E-02 0.005237 0.134E-04 15998.1699 1435 -295.554890 0.114E-03 0.328229 0.105E-02 0.005238 0.134E-04 16007.8210 1440 -295.554892 0.114E-03 0.328233 0.105E-02 0.005238 0.134E-04 16019.1623 1446 -295.554898 0.114E-03 0.328293 0.105E-02 0.005239 0.134E-04 16034.3616 1447 -295.554899 0.114E-03 0.328291 0.105E-02 0.005239 0.134E-04 16035.3642 1450 -295.554906 0.114E-03 0.328370 0.105E-02 0.005240 0.134E-04 16041.5016 1453 -295.554905 0.114E-03 0.328359 0.105E-02 0.005239 0.134E-04 16048.4128 1457 -295.554904 0.114E-03 0.328359 0.104E-02 0.005239 0.133E-04 16066.0193 1466 -295.554892 0.113E-03 0.328243 0.104E-02 0.005238 0.133E-04 16073.6844 1471 -295.554890 0.113E-03 0.328213 0.104E-02 0.005238 0.133E-04 16091.2788 1475 -295.554888 0.113E-03 0.328200 0.104E-02 0.005237 0.133E-04 16092.8583 1481 -295.554878 0.113E-03 0.328114 0.104E-02 0.005236 0.132E-04 16106.7714 1488 -295.554883 0.112E-03 0.328144 0.103E-02 0.005237 0.132E-04 16121.1633 1489 -295.554883 0.112E-03 0.328146 0.103E-02 0.005237 0.132E-04 16131.1022 1495 -295.554876 0.112E-03 0.328099 0.103E-02 0.005236 0.131E-04 16136.0242 1503 -295.554882 0.112E-03 0.328138 0.103E-02 0.005237 0.131E-04 16155.5843 1506 -295.554882 0.112E-03 0.328134 0.103E-02 0.005237 0.131E-04 16160.8950 1516 -295.554892 0.110E-03 0.328246 0.102E-02 0.005238 0.130E-04 16177.2438 1517 -295.554893 0.110E-03 0.328269 0.102E-02 0.005238 0.129E-04 16181.5175 1524 -295.554903 0.110E-03 0.328366 0.101E-02 0.005239 0.129E-04 16194.7512 1530 -295.554902 0.110E-03 0.328340 0.101E-02 0.005239 0.129E-04 16208.1355 1535 -295.554897 0.110E-03 0.328286 0.101E-02 0.005239 0.129E-04 16218.1434 1538 -295.554897 0.109E-03 0.328283 0.101E-02 0.005239 0.128E-04 16222.1481 1548 -295.554902 0.109E-03 0.328348 0.101E-02 0.005239 0.128E-04 16244.6067 1551 -295.554897 0.109E-03 0.328312 0.101E-02 0.005238 0.128E-04 16253.2540 1559 -295.554903 0.109E-03 0.328378 0.100E-02 0.005239 0.127E-04 16264.6594 1562 -295.554899 0.108E-03 0.328329 0.100E-02 0.005238 0.127E-04 16269.9139 1569 -295.554905 0.108E-03 0.328394 0.999E-03 0.005239 0.127E-04 16279.9612 1576 -295.554902 0.108E-03 0.328383 0.995E-03 0.005239 0.126E-04 16299.0258 1582 -295.554900 0.108E-03 0.328344 0.993E-03 0.005239 0.126E-04 16316.9354 1597 -295.554886 0.107E-03 0.328196 0.987E-03 0.005237 0.125E-04 16332.8006 1601 -295.554884 0.107E-03 0.328169 0.985E-03 0.005237 0.125E-04 16338.7422 1608 -295.554888 0.106E-03 0.328200 0.982E-03 0.005238 0.125E-04 16351.8722 1611 -295.554887 0.106E-03 0.328192 0.981E-03 0.005237 0.125E-04 16357.7523 1614 -295.554890 0.106E-03 0.328229 0.980E-03 0.005238 0.124E-04 16366.8700 1621 -295.554876 0.106E-03 0.328096 0.977E-03 0.005236 0.124E-04 16385.4773 1629 -295.554876 0.105E-03 0.328105 0.973E-03 0.005236 0.124E-04 16394.8281 1632 -295.554882 0.105E-03 0.328181 0.974E-03 0.005237 0.124E-04 16401.6812 1633 -295.554880 0.105E-03 0.328170 0.973E-03 0.005236 0.124E-04 16412.9851 1643 -295.554883 0.105E-03 0.328212 0.969E-03 0.005237 0.123E-04 16421.8983 1646 -295.554899 0.105E-03 0.328359 0.972E-03 0.005238 0.123E-04 16426.3337 1652 -295.554891 0.105E-03 0.328296 0.970E-03 0.005237 0.123E-04 16444.6351 1656 -295.554877 0.105E-03 0.328160 0.970E-03 0.005236 0.123E-04 16446.5279 1661 -295.554879 0.105E-03 0.328173 0.968E-03 0.005236 0.123E-04 16457.7073 1671 -295.554874 0.104E-03 0.328117 0.964E-03 0.005236 0.122E-04 16478.5111 1677 -295.554871 0.104E-03 0.328088 0.961E-03 0.005235 0.122E-04 16482.8113 1681 -295.554878 0.104E-03 0.328166 0.960E-03 0.005236 0.122E-04 16488.4107 1686 -295.554878 0.104E-03 0.328169 0.959E-03 0.005236 0.122E-04 16499.5734 1691 -295.554882 0.104E-03 0.328211 0.957E-03 0.005236 0.122E-04 16517.2127 1704 -295.554886 0.103E-03 0.328253 0.952E-03 0.005237 0.121E-04 16530.1078 1715 -295.554899 0.102E-03 0.328374 0.947E-03 0.005238 0.120E-04 16540.4216 1733 -295.554895 0.102E-03 0.328327 0.941E-03 0.005238 0.119E-04 16555.3278 1742 -295.554893 0.101E-03 0.328330 0.937E-03 0.005237 0.119E-04 16563.3955 1748 -295.554887 0.101E-03 0.328287 0.935E-03 0.005236 0.118E-04 16572.5661 1756 -295.554881 0.101E-03 0.328252 0.932E-03 0.005235 0.118E-04 16579.3003 1770 -295.554868 0.100E-03 0.328135 0.928E-03 0.005234 0.118E-04 16592.8355 1786 -295.554852 0.998E-04 0.327997 0.923E-03 0.005232 0.117E-04 16596.3617 1794 -295.554852 0.997E-04 0.327991 0.921E-03 0.005232 0.117E-04 16599.8594 1812 -295.554874 0.993E-04 0.328192 0.917E-03 0.005235 0.116E-04 16613.1589 1813 -295.554876 0.992E-04 0.328206 0.917E-03 0.005235 0.116E-04 16620.8997 1846 -295.554878 0.981E-04 0.328228 0.907E-03 0.005235 0.115E-04 16638.1623 1856 -295.554870 0.977E-04 0.328154 0.903E-03 0.005234 0.114E-04 16645.5850 1868 -295.554865 0.975E-04 0.328109 0.900E-03 0.005233 0.114E-04 16658.0680 1877 -295.554858 0.973E-04 0.328036 0.900E-03 0.005233 0.114E-04 16674.5415 1895 -295.554858 0.967E-04 0.328037 0.894E-03 0.005233 0.113E-04 16678.5051 1899 -295.554855 0.966E-04 0.328008 0.892E-03 0.005232 0.113E-04 16680.8030 1904 -295.554854 0.964E-04 0.328007 0.890E-03 0.005232 0.113E-04 16690.3022 1923 -295.554877 0.963E-04 0.328219 0.890E-03 0.005235 0.113E-04 16706.1804 1933 -295.554876 0.951E-04 0.328234 0.882E-03 0.005234 0.111E-04 16712.7861 1958 -295.554882 0.944E-04 0.328284 0.875E-03 0.005235 0.110E-04 16721.6592 1968 -295.554880 0.942E-04 0.328249 0.873E-03 0.005235 0.110E-04 16726.9095 1986 -295.554884 0.939E-04 0.328289 0.870E-03 0.005236 0.110E-04 16752.9981 2010 -295.554872 0.933E-04 0.328209 0.865E-03 0.005234 0.109E-04 16758.3105 2015 -295.554870 0.931E-04 0.328181 0.863E-03 0.005234 0.109E-04 16761.8872 2018 -295.554866 0.930E-04 0.328141 0.862E-03 0.005233 0.109E-04 16765.3480 2032 -295.554867 0.926E-04 0.328150 0.858E-03 0.005233 0.108E-04 16773.4124 2054 -295.554872 0.922E-04 0.328202 0.853E-03 0.005234 0.108E-04 16790.0723 2059 -295.554870 0.919E-04 0.328169 0.851E-03 0.005234 0.107E-04 16795.8283 2062 -295.554867 0.919E-04 0.328143 0.851E-03 0.005233 0.107E-04 16797.7385 2074 -295.554855 0.917E-04 0.328060 0.849E-03 0.005232 0.107E-04 16815.6180 2118 -295.554875 0.908E-04 0.328296 0.842E-03 0.005233 0.106E-04 16844.9522 2130 -295.554884 0.907E-04 0.328375 0.841E-03 0.005234 0.106E-04 16858.8488 2146 -295.554878 0.904E-04 0.328314 0.838E-03 0.005234 0.106E-04 16866.8486 2169 -295.554870 0.898E-04 0.328230 0.833E-03 0.005233 0.105E-04 16882.9264 2177 -295.554865 0.895E-04 0.328196 0.831E-03 0.005232 0.104E-04 16887.6287 2206 -295.554868 0.879E-04 0.328241 0.817E-03 0.005233 0.103E-04 16912.9795 2243 -295.554843 0.871E-04 0.328019 0.809E-03 0.005230 0.102E-04 16933.9641 2255 -295.554841 0.868E-04 0.327990 0.806E-03 0.005230 0.101E-04 16935.8774 2266 -295.554844 0.866E-04 0.328019 0.803E-03 0.005230 0.101E-04 16947.2559 2277 -295.554836 0.863E-04 0.327946 0.801E-03 0.005229 0.101E-04 16952.0995 2300 -295.554831 0.859E-04 0.327909 0.797E-03 0.005228 0.100E-04 16972.6937 2305 -295.554832 0.857E-04 0.327914 0.795E-03 0.005229 0.100E-04 16973.7716 2335 -295.554824 0.853E-04 0.327826 0.790E-03 0.005228 0.996E-05 16998.5701 2370 -295.554831 0.845E-04 0.327907 0.783E-03 0.005229 0.988E-05 17015.5068 2373 -295.554831 0.844E-04 0.327912 0.782E-03 0.005228 0.987E-05 17021.0551 2376 -295.554833 0.845E-04 0.327925 0.782E-03 0.005229 0.988E-05 17030.8505 2397 -295.554832 0.842E-04 0.327896 0.780E-03 0.005229 0.985E-05 17046.1148 2425 -295.554845 0.836E-04 0.328004 0.774E-03 0.005230 0.977E-05 17054.3925 2427 -295.554843 0.835E-04 0.327988 0.774E-03 0.005230 0.977E-05 17060.3157 2460 -295.554843 0.829E-04 0.327967 0.768E-03 0.005230 0.969E-05 17062.8317 2462 -295.554845 0.828E-04 0.327995 0.768E-03 0.005231 0.968E-05 17091.1849 2489 -295.554854 0.824E-04 0.328079 0.764E-03 0.005232 0.964E-05 17109.8374 2510 -295.554861 0.820E-04 0.328135 0.760E-03 0.005232 0.959E-05 17120.4039 2512 -295.554862 0.820E-04 0.328155 0.760E-03 0.005233 0.959E-05 17127.0364 2533 -295.554839 0.805E-04 0.327968 0.747E-03 0.005230 0.940E-05 17131.3996 2534 -295.554839 0.805E-04 0.327968 0.747E-03 0.005230 0.940E-05 17174.7279 2635 -295.554866 0.788E-04 0.328158 0.730E-03 0.005233 0.922E-05 17179.4552 2642 -295.554865 0.786E-04 0.328157 0.729E-03 0.005233 0.920E-05 17180.9539 2647 -295.554864 0.785E-04 0.328142 0.728E-03 0.005233 0.919E-05 17182.2345 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.232935591962815E-003 ------- .. >>>>> [ RES MEM : 14.359951 GB ] [ VIRT MEM : 26.035030 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18598.300547 s ] [ CPU TIME: 2195463.254411 s ] <<<<< .. * Number of generators 20971438 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 14.359962 GB ] [ VIRT MEM : 26.035030 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18598.786553 s ] [ CPU TIME: 2195463.740193 s ] <<<<< .. * Number of selectors 20971438 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9672534842315423 Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.51451552 # PT2 -0.04034626 0.00007836 # rPT2 -0.04013623 0.00007795 # # E+PT2 -295.55486178 0.00007836 # E+rPT2 -295.55465175 0.00007795 # ============ ============================= N_det = 20971520 N_states = 1 * State 1 < S^2 > = 2.987112303131200E-003 E = -295.514515523072 Variance = 0.328126381080907 +/- 7.262717077358605E-004 PT norm = 7.233903228522492E-002 +/- 6.336100051983163E-005 PT2 = -4.034625623889928E-002 +/- 7.835879301532865E-005 rPT2 = -4.013622595357973E-002 +/- 7.795088107532472E-005 E+PT2 = -295.554861779311 +/- 7.835879301532865E-005 E+rPT2 = -295.554651749026 +/- 7.795088107532472E-005 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 15.219353 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18607.942414 s ] [ CPU TIME: 2196458.087171 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 212.857674383018 Ven = -1115.83975850194 Vee = 312.154801471305 Vecp = 0.000000000000000E+000 T = 295.312767124548 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 15.222828 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18632.164390 s ] [ CPU TIME: 2199558.244602 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 15.222836 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18632.201264 s ] [ CPU TIME: 2199562.925222 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 15.222836 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18632.471723 s ] [ CPU TIME: 2199587.374475 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 15.222839 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18632.513955 s ] [ CPU TIME: 2199592.721783 s ] <<<<< .. * Number of unique alpha determinants 1745441 * Number of unique beta determinants 1745383 * Saved determinants 41943040 .. >>>>> [ RES MEM : 21.535843 GB ] [ VIRT MEM : 32.169323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20301.172957 s ] [ CPU TIME: 2205451.323708 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) 67.91184822469950 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.5145155231 0.002987 0.124E-02 1 -295.5231631872 0.002501 0.102E-03 2 -295.5233556419 0.002516 0.917E-05 3 -295.5233845660 0.002538 0.181E-05 4 -295.5233930628 0.002538 0.618E-06 5 -295.5233958761 0.002534 0.183E-06 6 -295.5233966597 0.002533 0.553E-07 7 -295.5233969110 0.002533 0.162E-07 8 -295.5233969838 0.002533 0.437E-08 9 -295.5233970017 0.002533 0.107E-08 10 -295.5233970060 0.002533 0.252E-09 11 -295.5233970070 0.002533 0.637E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 67.230209 GB ] [ VIRT MEM : 83.399567 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31247.135944 s ] [ CPU TIME: 2236951.459192 s ] <<<<< .. .. >>>>> [ RES MEM : 21.292755 GB ] [ VIRT MEM : 31.834606 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31251.678882 s ] [ CPU TIME: 2236955.984560 s ] <<<<< .. * Energy of state 1 -295.5233970069590 * S^2 of state 1 0.2532601710402372E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 21.285816 GB ] [ VIRT MEM : 31.834606 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31546.695598 s ] [ CPU TIME: 2238904.077670 s ] <<<<< .. * Number of generators 41942861 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 22.316414 GB ] [ VIRT MEM : 32.866169 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31572.214648 s ] [ CPU TIME: 2239291.841513 s ] <<<<< .. * Number of selectors 41942861 * pt2_n_tasks_max 870 * PT2 Energy denominator -295.5233970069590 .. >>>>> [ RES MEM : 28.632271 GB ] [ VIRT MEM : 39.148705 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31597.324778 s ] [ CPU TIME: 2240995.426977 s ] <<<<< .. * Number of generators 41942861 * Number of comb teeth 100 .. >>>>> [ RES MEM : 28.632271 GB ] [ VIRT MEM : 39.148705 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31598.286447 s ] [ CPU TIME: 2240996.386574 s ] <<<<< .. * Number of selectors 41942861 * pt2_n_tasks_max 870 * Number of tasks 42541328 * Number of fragmented tasks 11432 * Number of threads for PT2 128 * Memory (Gb) 49.46394773375243 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.556490 0.149E-02 0.272436 0.183E-01 0.004241 0.157E-03 4138.4036 4 -295.557402 0.141E-02 0.283012 0.169E-01 0.004324 0.139E-03 4953.7503 5 -295.557510 0.107E-02 0.283513 0.128E-01 0.004340 0.106E-03 5642.8794 6 -295.558120 0.108E-02 0.287967 0.113E-01 0.004415 0.116E-03 6406.7878 7 -295.556947 0.152E-02 0.277356 0.146E-01 0.004274 0.177E-03 6866.4338 8 -295.556957 0.131E-02 0.275351 0.127E-01 0.004304 0.155E-03 7518.7426 9 -295.556577 0.121E-02 0.271654 0.118E-01 0.004262 0.143E-03 8040.6656 10 -295.556629 0.108E-02 0.272389 0.105E-01 0.004263 0.128E-03 8169.0853 11 -295.557094 0.109E-02 0.277236 0.107E-01 0.004307 0.124E-03 8264.6012 12 -295.556668 0.108E-02 0.275364 0.994E-02 0.004237 0.134E-03 8509.5123 13 -295.557028 0.106E-02 0.280449 0.105E-01 0.004255 0.124E-03 8632.2372 14 -295.557358 0.103E-02 0.283982 0.104E-01 0.004285 0.118E-03 9017.0200 15 -295.557837 0.108E-02 0.287601 0.103E-01 0.004349 0.127E-03 9232.3075 16 -295.557743 0.101E-02 0.287039 0.965E-02 0.004334 0.120E-03 9238.6319 17 -295.557538 0.970E-03 0.285119 0.927E-02 0.004310 0.115E-03 9362.3794 18 -295.557897 0.984E-03 0.288354 0.933E-02 0.004349 0.116E-03 9501.7224 19 -295.557519 0.101E-02 0.285165 0.938E-02 0.004303 0.119E-03 9801.9736 20 -295.557457 0.955E-03 0.284425 0.892E-02 0.004298 0.113E-03 10131.1742 21 -295.557652 0.929E-03 0.285967 0.863E-02 0.004323 0.110E-03 10186.0595 22 -295.557805 0.899E-03 0.287297 0.833E-02 0.004340 0.106E-03 10294.8332 23 -295.558022 0.887E-03 0.289439 0.826E-02 0.004365 0.105E-03 10380.5591 24 -295.557925 0.855E-03 0.288615 0.795E-02 0.004352 0.101E-03 10567.6447 25 -295.557872 0.822E-03 0.288789 0.762E-02 0.004339 0.978E-04 10640.4731 26 -295.557783 0.794E-03 0.287821 0.739E-02 0.004331 0.943E-04 10712.0138 27 -295.557754 0.764E-03 0.287999 0.711E-02 0.004321 0.912E-04 11046.7238 28 -295.558279 0.907E-03 0.293648 0.891E-02 0.004370 0.101E-03 11233.6450 29 -295.558144 0.886E-03 0.292483 0.868E-02 0.004352 0.988E-04 11450.8870 30 -295.557800 0.923E-03 0.289261 0.899E-02 0.004315 0.103E-03 11695.7316 31 -295.557620 0.911E-03 0.287850 0.880E-02 0.004292 0.102E-03 11783.8808 32 -295.557461 0.896E-03 0.286054 0.871E-02 0.004279 0.996E-04 11929.0111 33 -295.557501 0.869E-03 0.286059 0.844E-02 0.004288 0.970E-04 12005.7323 34 -295.557466 0.844E-03 0.286135 0.819E-02 0.004280 0.944E-04 12197.2862 35 -295.557359 0.826E-03 0.285026 0.801E-02 0.004270 0.923E-04 12260.0011 36 -295.557330 0.803E-03 0.284499 0.780E-02 0.004270 0.897E-04 12359.3137 37 -295.557411 0.785E-03 0.285239 0.762E-02 0.004279 0.878E-04 12430.3063 38 -295.557562 0.779E-03 0.286610 0.754E-02 0.004295 0.871E-04 12492.0253 39 -295.557485 0.763E-03 0.286060 0.737E-02 0.004285 0.854E-04 12615.3864 40 -295.557500 0.743E-03 0.286230 0.718E-02 0.004286 0.833E-04 12659.5274 41 -295.557752 0.768E-03 0.288773 0.746E-02 0.004310 0.849E-04 12795.7433 42 -295.557823 0.753E-03 0.289018 0.729E-02 0.004324 0.839E-04 12881.8746 43 -295.557721 0.742E-03 0.287983 0.719E-02 0.004314 0.826E-04 12973.2464 44 -295.557783 0.727E-03 0.288836 0.707E-02 0.004317 0.807E-04 13014.2329 45 -295.557644 0.724E-03 0.287552 0.703E-02 0.004301 0.804E-04 13096.4525 46 -295.557561 0.713E-03 0.286650 0.693E-02 0.004294 0.790E-04 13101.5686 47 -295.557709 0.714E-03 0.287739 0.687E-02 0.004315 0.801E-04 13189.5710 48 -295.557577 0.711E-03 0.286626 0.682E-02 0.004298 0.801E-04 13261.4436 49 -295.557612 0.697E-03 0.287190 0.670E-02 0.004299 0.784E-04 13277.8528 50 -295.557726 0.692E-03 0.288300 0.666E-02 0.004312 0.778E-04 13396.2192 51 -295.557840 0.688E-03 0.289297 0.660E-02 0.004326 0.776E-04 13453.6158 52 -295.557845 0.675E-03 0.289454 0.647E-02 0.004325 0.761E-04 13496.4498 53 -295.557870 0.662E-03 0.289944 0.636E-02 0.004325 0.746E-04 13537.2956 54 -295.557815 0.652E-03 0.289596 0.625E-02 0.004318 0.736E-04 13625.1962 55 -295.557872 0.643E-03 0.289870 0.615E-02 0.004327 0.728E-04 13667.1796 56 -295.557854 0.632E-03 0.289830 0.604E-02 0.004324 0.716E-04 13709.8494 57 -295.557837 0.621E-03 0.289908 0.593E-02 0.004319 0.705E-04 13736.7849 58 -295.557862 0.610E-03 0.289987 0.583E-02 0.004323 0.694E-04 13802.7089 60 -295.557812 0.599E-03 0.289755 0.569E-02 0.004313 0.686E-04 13841.3660 61 -295.557802 0.589E-03 0.289738 0.559E-02 0.004312 0.675E-04 13911.2098 62 -295.557934 0.594E-03 0.291186 0.569E-02 0.004323 0.674E-04 13957.1445 63 -295.557764 0.609E-03 0.289590 0.583E-02 0.004304 0.690E-04 14017.1112 65 -295.557763 0.590E-03 0.289300 0.565E-02 0.004307 0.669E-04 14055.8431 67 -295.557716 0.573E-03 0.288945 0.548E-02 0.004301 0.650E-04 14139.2882 68 -295.557769 0.567E-03 0.289459 0.542E-02 0.004306 0.642E-04 14156.8857 69 -295.557779 0.559E-03 0.289560 0.534E-02 0.004307 0.633E-04 14229.9781 70 -295.557770 0.551E-03 0.289615 0.527E-02 0.004305 0.624E-04 14280.9838 71 -295.557749 0.544E-03 0.289493 0.519E-02 0.004301 0.616E-04 14334.1011 73 -295.557824 0.545E-03 0.290038 0.515E-02 0.004312 0.624E-04 14363.2168 74 -295.557783 0.539E-03 0.289557 0.510E-02 0.004308 0.616E-04 14450.0248 75 -295.557785 0.532E-03 0.289493 0.504E-02 0.004310 0.608E-04 14495.1885 76 -295.557748 0.526E-03 0.289158 0.498E-02 0.004305 0.602E-04 14534.6462 77 -295.557743 0.519E-03 0.289266 0.492E-02 0.004303 0.594E-04 14580.2175 78 -295.557861 0.526E-03 0.290349 0.497E-02 0.004317 0.601E-04 14670.0918 79 -295.557805 0.522E-03 0.289957 0.493E-02 0.004310 0.597E-04 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0.286685 0.850E-03 0.004308 0.103E-04 35220.2987 2278 -295.557611 0.899E-04 0.286680 0.850E-03 0.004308 0.103E-04 35226.5054 2282 -295.557615 0.900E-04 0.286729 0.851E-03 0.004308 0.103E-04 35227.9249 2291 -295.557611 0.898E-04 0.286701 0.850E-03 0.004307 0.103E-04 35236.9228 2293 -295.557612 0.897E-04 0.286708 0.849E-03 0.004307 0.103E-04 35249.8477 2328 -295.557631 0.890E-04 0.286877 0.842E-03 0.004310 0.102E-04 35253.5265 2343 -295.557642 0.887E-04 0.286977 0.839E-03 0.004311 0.101E-04 35327.4572 2357 -295.557637 0.884E-04 0.286924 0.837E-03 0.004311 0.101E-04 35339.8246 2374 -295.557623 0.881E-04 0.286791 0.833E-03 0.004309 0.101E-04 35352.0249 2394 -295.557606 0.876E-04 0.286637 0.829E-03 0.004307 0.100E-04 35386.0690 2400 -295.557607 0.874E-04 0.286646 0.827E-03 0.004307 0.100E-04 35407.3436 2418 -295.557609 0.869E-04 0.286674 0.822E-03 0.004307 0.994E-05 35414.2530 2460 -295.557635 0.863E-04 0.286915 0.817E-03 0.004310 0.987E-05 35419.1408 2465 -295.557636 0.861E-04 0.286936 0.816E-03 0.004310 0.985E-05 35423.4130 2469 -295.557636 0.860E-04 0.286931 0.814E-03 0.004310 0.983E-05 35426.3483 2470 -295.557637 0.860E-04 0.286935 0.814E-03 0.004310 0.983E-05 35431.6649 2472 -295.557634 0.859E-04 0.286921 0.814E-03 0.004310 0.983E-05 35433.9445 2473 -295.557638 0.860E-04 0.286950 0.814E-03 0.004311 0.984E-05 35489.9096 2482 -295.557641 0.853E-04 0.286981 0.808E-03 0.004311 0.975E-05 35521.9555 2492 -295.557647 0.851E-04 0.287042 0.806E-03 0.004311 0.972E-05 35535.3200 2512 -295.557638 0.849E-04 0.286941 0.804E-03 0.004311 0.970E-05 35551.2745 2517 -295.557632 0.848E-04 0.286885 0.803E-03 0.004310 0.969E-05 35564.1946 2533 -295.557628 0.845E-04 0.286857 0.801E-03 0.004309 0.964E-05 35572.2711 2538 -295.557628 0.843E-04 0.286865 0.800E-03 0.004309 0.963E-05 35576.2779 2580 -295.557618 0.836E-04 0.286778 0.792E-03 0.004308 0.955E-05 35577.5055 2582 -295.557621 0.835E-04 0.286792 0.791E-03 0.004309 0.954E-05 35582.0373 2586 -295.557622 0.834E-04 0.286802 0.790E-03 0.004309 0.953E-05 35584.0943 2588 -295.557624 0.833E-04 0.286823 0.790E-03 0.004309 0.952E-05 35585.7350 2589 -295.557623 0.833E-04 0.286820 0.790E-03 0.004309 0.952E-05 35595.1975 2595 -295.557621 0.832E-04 0.286796 0.788E-03 0.004309 0.951E-05 35665.5779 2619 -295.557608 0.827E-04 0.286661 0.784E-03 0.004307 0.946E-05 35690.6891 2629 -295.557615 0.829E-04 0.286750 0.786E-03 0.004308 0.948E-05 35704.5192 2641 -295.557614 0.827E-04 0.286746 0.783E-03 0.004308 0.945E-05 35728.1140 2649 -295.557610 0.825E-04 0.286717 0.781E-03 0.004307 0.942E-05 35733.0798 2656 -295.557603 0.824E-04 0.286657 0.780E-03 0.004306 0.941E-05 35737.4457 2702 -295.557607 0.818E-04 0.286706 0.775E-03 0.004307 0.935E-05 35738.8671 2707 -295.557605 0.817E-04 0.286688 0.774E-03 0.004306 0.934E-05 35740.2440 2711 -295.557605 0.816E-04 0.286684 0.773E-03 0.004306 0.933E-05 35743.2843 2712 -295.557606 0.816E-04 0.286689 0.773E-03 0.004306 0.932E-05 35747.0791 2713 -295.557604 0.816E-04 0.286669 0.773E-03 0.004306 0.932E-05 35751.5523 2715 -295.557602 0.815E-04 0.286654 0.772E-03 0.004306 0.932E-05 35752.8532 2716 -295.557599 0.815E-04 0.286627 0.772E-03 0.004306 0.932E-05 35762.7537 2728 -295.557603 0.813E-04 0.286661 0.770E-03 0.004306 0.930E-05 35829.9546 2746 -295.557612 0.811E-04 0.286744 0.768E-03 0.004307 0.928E-05 35857.9991 2757 -295.557609 0.808E-04 0.286702 0.765E-03 0.004307 0.925E-05 35872.7054 2768 -295.557611 0.807E-04 0.286726 0.764E-03 0.004307 0.922E-05 35880.3592 2773 -295.557615 0.806E-04 0.286767 0.763E-03 0.004307 0.921E-05 35892.1426 2775 -295.557616 0.805E-04 0.286778 0.762E-03 0.004308 0.920E-05 35914.5388 2839 -295.557626 0.798E-04 0.286878 0.755E-03 0.004309 0.913E-05 35921.5889 2846 -295.557626 0.798E-04 0.286871 0.755E-03 0.004309 0.913E-05 35925.4990 2847 -295.557625 0.797E-04 0.286871 0.754E-03 0.004309 0.912E-05 35927.5595 2848 -295.557625 0.797E-04 0.286867 0.754E-03 0.004309 0.912E-05 35930.6697 2850 -295.557630 0.788E-04 0.286919 0.748E-03 0.004309 0.900E-05 35937.7418 2853 -295.557628 0.788E-04 0.286902 0.747E-03 0.004309 0.899E-05 36012.8543 2873 -295.557632 0.784E-04 0.286937 0.744E-03 0.004309 0.895E-05 36031.1266 2883 -295.557631 0.783E-04 0.286931 0.743E-03 0.004309 0.893E-05 36038.0429 2889 -295.557629 0.782E-04 0.286918 0.742E-03 0.004309 0.892E-05 36045.7170 2898 -295.557630 0.780E-04 0.286941 0.741E-03 0.004309 0.890E-05 36055.1694 2903 -295.557627 0.780E-04 0.286918 0.741E-03 0.004308 0.890E-05 36074.4572 2916 -295.557627 0.779E-04 0.286913 0.739E-03 0.004308 0.888E-05 36078.3911 2952 -295.557626 0.775E-04 0.286901 0.736E-03 0.004308 0.884E-05 36085.9826 2966 -295.557620 0.774E-04 0.286857 0.734E-03 0.004307 0.882E-05 36088.8296 2970 -295.557618 0.773E-04 0.286833 0.734E-03 0.004307 0.881E-05 36092.2528 2971 -295.557618 0.773E-04 0.286841 0.733E-03 0.004307 0.881E-05 36105.4497 2976 -295.557619 0.774E-04 0.286852 0.735E-03 0.004307 0.881E-05 36108.1542 2982 -295.557622 0.772E-04 0.286872 0.733E-03 0.004308 0.880E-05 36111.5488 2984 -295.557625 0.772E-04 0.286900 0.733E-03 0.004308 0.880E-05 36115.3238 2986 -295.557623 0.772E-04 0.286883 0.733E-03 0.004308 0.880E-05 36119.3343 2987 -295.557625 0.772E-04 0.286901 0.733E-03 0.004308 0.880E-05 36122.8565 2988 -295.557626 0.772E-04 0.286907 0.733E-03 0.004308 0.879E-05 36175.9100 3003 -295.557625 0.769E-04 0.286904 0.730E-03 0.004308 0.876E-05 36192.6272 3009 -295.557629 0.768E-04 0.286934 0.729E-03 0.004309 0.876E-05 36215.6675 3022 -295.557624 0.768E-04 0.286882 0.729E-03 0.004308 0.875E-05 36224.7239 3031 -295.557626 0.766E-04 0.286899 0.727E-03 0.004308 0.873E-05 36240.6879 3034 -295.557626 0.765E-04 0.286899 0.727E-03 0.004308 0.872E-05 36244.0580 3042 -295.557630 0.765E-04 0.286948 0.726E-03 0.004309 0.872E-05 36252.5509 3093 -295.557613 0.758E-04 0.286783 0.719E-03 0.004307 0.864E-05 36253.6833 3096 -295.557619 0.759E-04 0.286845 0.720E-03 0.004307 0.865E-05 36257.4216 3098 -295.557618 0.759E-04 0.286831 0.720E-03 0.004307 0.865E-05 36259.6666 3102 -295.557616 0.758E-04 0.286808 0.719E-03 0.004307 0.864E-05 36265.9756 3104 -295.557618 0.758E-04 0.286829 0.719E-03 0.004307 0.864E-05 36272.0173 3113 -295.557624 0.756E-04 0.286885 0.718E-03 0.004308 0.862E-05 36275.2960 3115 -295.557624 0.756E-04 0.286893 0.718E-03 0.004308 0.862E-05 36276.4085 3116 -295.557625 0.756E-04 0.286898 0.717E-03 0.004308 0.862E-05 36344.5448 3128 -295.557617 0.755E-04 0.286817 0.716E-03 0.004307 0.861E-05 36371.4103 3145 -295.557615 0.753E-04 0.286804 0.714E-03 0.004307 0.858E-05 36379.9513 3146 -295.557613 0.753E-04 0.286787 0.714E-03 0.004307 0.858E-05 36385.6492 3152 -295.557616 0.752E-04 0.286808 0.714E-03 0.004307 0.858E-05 36389.5066 3163 -295.557612 0.752E-04 0.286783 0.714E-03 0.004307 0.858E-05 36402.7524 3164 -295.557610 0.752E-04 0.286764 0.714E-03 0.004306 0.858E-05 36407.9742 3167 -295.557606 0.752E-04 0.286730 0.713E-03 0.004306 0.857E-05 36415.2956 3173 -295.557601 0.751E-04 0.286675 0.713E-03 0.004305 0.856E-05 36419.1355 3220 -295.557603 0.746E-04 0.286705 0.708E-03 0.004306 0.850E-05 36422.6133 3228 -295.557602 0.745E-04 0.286683 0.707E-03 0.004305 0.849E-05 36439.4758 3234 -295.557602 0.744E-04 0.286683 0.706E-03 0.004305 0.848E-05 36442.6699 3235 -295.557601 0.744E-04 0.286682 0.706E-03 0.004305 0.848E-05 36452.5403 3246 -295.557598 0.742E-04 0.286651 0.704E-03 0.004305 0.846E-05 36517.8675 3269 -295.557596 0.738E-04 0.286652 0.700E-03 0.004305 0.841E-05 36550.5514 3275 -295.557595 0.737E-04 0.286641 0.699E-03 0.004305 0.840E-05 36558.3279 3279 -295.557598 0.736E-04 0.286661 0.699E-03 0.004305 0.840E-05 36561.8829 3291 -295.557592 0.735E-04 0.286601 0.697E-03 0.004304 0.838E-05 36573.6292 3295 -295.557588 0.735E-04 0.286568 0.697E-03 0.004304 0.838E-05 36581.7897 3301 -295.557620 0.723E-04 0.286812 0.688E-03 0.004308 0.822E-05 36589.4541 3355 -295.557635 0.718E-04 0.286973 0.682E-03 0.004310 0.817E-05 36614.6451 3371 -295.557634 0.715E-04 0.286955 0.680E-03 0.004310 0.813E-05 36616.2933 3376 -295.557634 0.714E-04 0.286949 0.679E-03 0.004309 0.813E-05 36617.8882 3378 -295.557633 0.714E-04 0.286938 0.679E-03 0.004309 0.812E-05 36621.6988 3380 -295.557633 0.713E-04 0.286938 0.678E-03 0.004309 0.812E-05 36626.4515 3381 -295.557634 0.713E-04 0.286946 0.678E-03 0.004309 0.812E-05 36701.4304 3407 -295.557631 0.711E-04 0.286925 0.676E-03 0.004309 0.808E-05 36715.1345 3413 -295.557629 0.710E-04 0.286900 0.675E-03 0.004309 0.807E-05 36723.4536 3415 -295.557629 0.709E-04 0.286907 0.675E-03 0.004309 0.807E-05 36738.7306 3432 -295.557636 0.707E-04 0.286986 0.673E-03 0.004310 0.804E-05 36746.1465 3434 -295.557636 0.707E-04 0.286981 0.673E-03 0.004310 0.804E-05 36750.0156 3439 -295.557635 0.706E-04 0.286983 0.672E-03 0.004309 0.803E-05 36759.7500 3488 -295.557628 0.699E-04 0.286928 0.666E-03 0.004308 0.796E-05 36762.5813 3494 -295.557623 0.699E-04 0.286880 0.665E-03 0.004308 0.795E-05 36765.1439 3496 -295.557623 0.698E-04 0.286878 0.665E-03 0.004308 0.795E-05 36771.4203 3503 -295.557623 0.697E-04 0.286884 0.664E-03 0.004308 0.794E-05 36781.4056 3508 -295.557624 0.697E-04 0.286892 0.663E-03 0.004308 0.793E-05 36782.7462 3509 -295.557624 0.697E-04 0.286888 0.663E-03 0.004308 0.793E-05 36786.3651 3512 -295.557624 0.696E-04 0.286887 0.663E-03 0.004308 0.793E-05 36788.2707 3514 -295.557626 0.696E-04 0.286912 0.662E-03 0.004308 0.792E-05 36792.4348 3517 -295.557626 0.696E-04 0.286914 0.662E-03 0.004308 0.792E-05 36796.4467 3520 -295.557622 0.696E-04 0.286872 0.662E-03 0.004308 0.792E-05 36801.5010 3523 -295.557625 0.695E-04 0.286900 0.662E-03 0.004308 0.791E-05 36805.0950 3524 -295.557623 0.695E-04 0.286886 0.662E-03 0.004308 0.792E-05 36811.8840 3526 -295.557622 0.695E-04 0.286878 0.661E-03 0.004308 0.791E-05 36869.2740 3538 -295.557622 0.694E-04 0.286875 0.660E-03 0.004308 0.790E-05 36893.8061 3552 -295.557621 0.692E-04 0.286873 0.658E-03 0.004308 0.788E-05 36904.2964 3554 -295.557622 0.692E-04 0.286878 0.658E-03 0.004308 0.787E-05 36909.2041 3564 -295.557625 0.691E-04 0.286918 0.657E-03 0.004308 0.786E-05 36916.6969 3567 -295.557627 0.691E-04 0.286944 0.657E-03 0.004308 0.786E-05 36919.8837 3573 -295.557631 0.690E-04 0.286966 0.657E-03 0.004309 0.785E-05 36925.1572 3625 -295.557628 0.684E-04 0.286955 0.651E-03 0.004308 0.778E-05 36940.3372 3626 -295.557628 0.684E-04 0.286954 0.651E-03 0.004308 0.778E-05 37029.0459 3702 -295.557630 0.676E-04 0.286969 0.644E-03 0.004308 0.769E-05 37035.6830 3704 -295.557626 0.676E-04 0.286941 0.644E-03 0.004308 0.769E-05 37038.7805 3711 -295.557628 0.676E-04 0.286960 0.644E-03 0.004308 0.768E-05 37040.1781 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.308069128076819E-003 ------- .. >>>>> [ RES MEM : 25.764858 GB ] [ VIRT MEM : 37.770782 GB ] <<<<< .. .. >>>>> [ WALL TIME: 68808.187368 s ] [ CPU TIME: 6950208.749466 s ] <<<<< .. * Number of generators 41942861 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 25.764870 GB ] [ VIRT MEM : 37.770782 GB ] <<<<< .. .. >>>>> [ WALL TIME: 68809.141324 s ] [ CPU TIME: 6950209.702503 s ] <<<<< .. * Number of selectors 41942861 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9722560289838198 Summary at N_det = 41943040 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.52339701 # PT2 -0.03423009 0.00006753 # rPT2 -0.03408326 0.00006724 # # E+PT2 -295.55762710 0.00006753 # E+rPT2 -295.55748027 0.00006724 # ============ ============================= N_det = 41943040 N_states = 1 * State 1 < S^2 > = 2.532601710402372E-003 E = -295.523397006959 Variance = 0.286949466723438 +/- 6.432547940615219E-004 PT norm = 6.563588293058012E-002 +/- 5.851359548436137E-005 PT2 = -3.423009427253527E-002 +/- 6.752988965091694E-005 rPT2 = -3.408326122705881E-002 +/- 6.724021416012842E-005 E+PT2 = -295.557627101232 +/- 6.752988965091694E-005 E+rPT2 = -295.557480268186 +/- 6.724021416012842E-005 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.84636393557 Vee = 312.134515776843 Vecp = 0.000000000000000E+000 T = 295.330776768746 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0401 -295.57340720 =========== =================== * Number of unique alpha determinants 3028645 * Number of unique beta determinants 3030720 * Saved determinants 83886080 .. >>>>> [ RES MEM : 40.427677 GB ] [ VIRT MEM : 51.109360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 73343.707058 s ] [ CPU TIME: 6981209.134554 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83886080 * Number of threads for diagonalization 128 * Memory(Gb) 133.4081929065287 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.5233970068 0.002533 0.104E-02 1 -295.5308610466 0.002104 0.784E-04 2 -295.5310304042 0.002121 0.752E-05