Master : irene5285 Slaves : irene5878,irene5868,irene5854,irene5877,irene5864,irene5872,irene5293,irene5287,irene5875 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 imidazole_opt as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 26/06/2021 19:03:53 =============== Quantum Package =============== Git Commit: Merge branch 'master' into dev Git Date : Sat Jun 19 00:36:08 2021 +0200 Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 EZFIO Dir : imidazole_opt Task server running : tcp://10.131.9.26:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000280 s ] [ CPU TIME: 0.039641 s ] <<<<< .. * mo_num 90 MO map initialized: 8386560 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018570 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.073351 s ] [ CPU TIME: 2.033885 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.018864 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.096409 s ] [ CPU TIME: 4.956857 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018864 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.104848 s ] [ CPU TIME: 6.028553 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.018864 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.113751 s ] [ CPU TIME: 7.159534 s ] <<<<< .. AO map initialized : 10399080 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019062 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.170405 s ] [ CPU TIME: 14.352709 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019062 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.171476 s ] [ CPU TIME: 14.489010 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019119 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.176289 s ] [ CPU TIME: 15.076307 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019119 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.177260 s ] [ CPU TIME: 15.200220 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019176 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.182310 s ] [ CPU TIME: 15.792830 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.189158 s ] [ CPU TIME: 16.614711 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.193997 s ] [ CPU TIME: 17.233554 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019390 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.200468 s ] [ CPU TIME: 18.049507 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.021873 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.310955 s ] [ CPU TIME: 27.295221 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022079 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.313819 s ] [ CPU TIME: 27.663344 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.022141 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.318979 s ] [ CPU TIME: 28.319284 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.022148 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.327636 s ] [ CPU TIME: 29.419215 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022171 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.338950 s ] [ CPU TIME: 30.856950 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.220470 1.090138 0.000000 C 6.000000 -0.807622 -0.859083 0.000000 C 6.000000 0.551194 -1.021351 0.000000 N 7.000000 -1.007266 0.502268 0.000000 N 7.000000 1.186497 0.201529 0.000000 H 1.000000 0.346620 2.157711 0.000000 H 1.000000 -1.891812 0.974232 0.000000 H 1.000000 -1.621208 -1.558740 0.000000 H 1.000000 1.104255 -1.942086 0.000000 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0026 Angstrom Sorting the map AO integrals provided: Size of AO map : 67.8052654266357 MB Number of AO integrals : 5517294 cpu time : 260.984467000000 s wall time : 2.26663994789124 s ( x 115.141563283047 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.113121 GB ] [ VIRT MEM : 8.935883 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.382612 s ] [ CPU TIME: 268.450306 s ] <<<<< .. Read mo_coef Buffers : 25.31765 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.631165 GB ] [ VIRT MEM : 10.746952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.461467 s ] [ CPU TIME: 276.370360 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.631165 GB ] [ VIRT MEM : 10.746952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.462239 s ] [ CPU TIME: 276.471654 s ] <<<<< .. 22.10526 % in 2.97776889801025 s 159.964630126953 MB Molecular integrals provided: Size of MO map 159.964630126953 MB Number of MO integrals: 8385765 cpu time : 320.616425000000 s wall time : 3.57103395462036 s ( x 89.7825193135373 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.840836 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.954313 s ] [ CPU TIME: 589.150969 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.840836 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.956057 s ] [ CPU TIME: 589.372937 s ] <<<<< .. * mo_label MCSCF * Number of determinants 83886080 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.840900 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.982427 s ] [ CPU TIME: 592.722809 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.840900 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.983359 s ] [ CPU TIME: 592.842094 s ] <<<<< .. * Dimension of the psi arrays 83886080 Starting slaves Read psi_det .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 5.846836 GB ] [ VIRT MEM : 14.711498 GB ] <<<<< .. .. >>>>> [ WALL TIME: 292.245593 s ] [ CPU TIME: 4187.807055 s ] <<<<< .. Read psi_coef 83886080 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 7.096806 GB ] [ VIRT MEM : 15.962482 GB ] <<<<< .. .. >>>>> [ WALL TIME: 378.287394 s ] [ CPU TIME: 5003.581162 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 7.096806 GB ] [ VIRT MEM : 15.962482 GB ] <<<<< .. .. >>>>> [ WALL TIME: 378.288170 s ] [ CPU TIME: 5003.581440 s ] <<<<< .. .. >>>>> [ RES MEM : 7.096806 GB ] [ VIRT MEM : 15.962482 GB ] <<<<< .. .. >>>>> [ WALL TIME: 378.288904 s ] [ CPU TIME: 5003.581688 s ] <<<<< .. Read n_states_diag * Number of unique alpha determinants 2792444 * Number of unique beta determinants 2793153 .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 20.420280 GB ] [ VIRT MEM : 35.598824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 478.616812 s ] [ CPU TIME: 9530.303225 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 20.420280 GB ] [ VIRT MEM : 35.598824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 478.618009 s ] [ CPU TIME: 9530.413069 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 20.420280 GB ] [ VIRT MEM : 35.598824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 478.624049 s ] [ CPU TIME: 9530.951343 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 20.429592 GB ] [ VIRT MEM : 35.654308 GB ] <<<<< .. .. >>>>> [ WALL TIME: 478.774352 s ] [ CPU TIME: 9550.010716 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 20.429592 GB ] [ VIRT MEM : 35.654308 GB ] <<<<< .. .. >>>>> [ WALL TIME: 478.775216 s ] [ CPU TIME: 9550.123436 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 20.431767 GB ] [ VIRT MEM : 35.654308 GB ] <<<<< .. .. >>>>> [ WALL TIME: 478.837418 s ] [ CPU TIME: 9558.084229 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 19.749496 GB ] [ VIRT MEM : 30.041275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4040.251744 s ] [ CPU TIME: 14380.039965 s ] <<<<< .. .. >>>>> [ RES MEM : 19.749496 GB ] [ VIRT MEM : 30.041275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4040.251912 s ] [ CPU TIME: 14380.040101 s ] <<<<< .. * Nuclear repulsion energy 163.5043495712126 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 19.749496 GB ] [ VIRT MEM : 30.041275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4040.271179 s ] [ CPU TIME: 14380.040505 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 24.437737 GB ] [ VIRT MEM : 34.731236 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4044.671696 s ] [ CPU TIME: 14408.836960 s ] <<<<< .. .. >>>>> [ RES MEM : 24.439575 GB ] [ VIRT MEM : 34.731369 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4044.820521 s ] [ CPU TIME: 14420.562675 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 26.905582 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4061.701215 s ] [ CPU TIME: 14591.937011 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 26.905582 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4061.719171 s ] [ CPU TIME: 14591.937371 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4061.757721 s ] [ CPU TIME: 14591.937762 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4061.773359 s ] [ CPU TIME: 14591.938161 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4061.812784 s ] [ CPU TIME: 14591.938523 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4061.884998 s ] [ CPU TIME: 14591.939133 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4061.917924 s ] [ CPU TIME: 14591.939619 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4061.955308 s ] [ CPU TIME: 14591.940142 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: csf_based ] <<<<< .. .. >>>>> [ RES MEM : 26.920383 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4061.988462 s ] [ CPU TIME: 14596.121581 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 26.920383 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4061.998459 s ] [ CPU TIME: 14597.394904 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 26.920383 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4062.019292 s ] [ CPU TIME: 14600.041113 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 29.420288 GB ] [ VIRT MEM : 39.662304 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4062.681877 s ] [ CPU TIME: 14618.883821 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4063.495582 s ] [ CPU TIME: 14722.955697 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4063.504943 s ] [ CPU TIME: 14724.149487 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4063.538578 s ] [ CPU TIME: 14728.421619 s ] <<<<< .. .. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4063.538833 s ] [ CPU TIME: 14728.455882 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83886080 * Number of threads for diagonalization 128 * Memory(Gb) 132.1612193956971 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.5851082684 0.001609 0.680E-03 1 -225.5899471487 0.001301 0.277E-04 2 -225.5900418794 0.001311 0.350E-05 3 -225.5900556389 0.001319 0.921E-06 4 -225.5900600588 0.001320 0.256E-06 5 -225.5900612408 0.001318 0.684E-07 6 -225.5900615469 0.001318 0.201E-07 7 -225.5900616412 0.001319 0.622E-08 8 -225.5900616705 0.001319 0.185E-08 9 -225.5900616794 0.001319 0.594E-09 10 -225.5900616821 0.001319 0.178E-09 11 -225.5900616829 0.001319 0.513E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 121.397232 GB ] [ VIRT MEM : 145.448780 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46663.515789 s ] [ CPU TIME: 86741.854953 s ] <<<<< .. .. >>>>> [ RES MEM : 29.522324 GB ] [ VIRT MEM : 42.321320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46671.952765 s ] [ CPU TIME: 86750.250237 s ] <<<<< .. * Energy of state 1 -225.5900616829096 * S^2 of state 1 0.1319125638915543E-02 * Saved determinants 83886080 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 26.392075 GB ] [ VIRT MEM : 39.196030 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47249.882303 s ] [ CPU TIME: 90787.724471 s ] <<<<< .. * Number of generators 83885678 * Number of comb teeth 100 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 29.787716 GB ] [ VIRT MEM : 42.539280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47252.898096 s ] [ CPU TIME: 90790.728820 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 30.415874 GB ] [ VIRT MEM : 43.164772 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47253.712278 s ] [ CPU TIME: 90894.877008 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 30.415874 GB ] [ VIRT MEM : 43.164772 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47253.733358 s ] [ CPU TIME: 90897.521547 s ] <<<<< .. .. >>>>> [ RES MEM : 30.429356 GB ] [ VIRT MEM : 43.173340 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47304.604465 s ] [ CPU TIME: 91446.069753 s ] <<<<< .. * Number of selectors 83885678 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 41.696327 GB ] [ VIRT MEM : 54.424831 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47310.554226 s ] [ CPU TIME: 91479.262357 s ] <<<<< .. * Number of core MOs 5 * pt2_n_tasks_max 638 * PT2 Energy denominator -225.5900616829096 .. >>>>> [ RES MEM : 49.512589 GB ] [ VIRT MEM : 62.242065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47385.730744 s ] [ CPU TIME: 98428.227500 s ] <<<<< .. * Number of generators 83885678 * Number of comb teeth 100 .. >>>>> [ RES MEM : 49.512623 GB ] [ VIRT MEM : 62.242065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47387.854721 s ] [ CPU TIME: 98430.351008 s ] <<<<< .. * Number of selectors 83885678 * pt2_n_tasks_max 638 * Number of tasks 84325495 * Number of fragmented tasks 10229 * Number of threads for PT2 128 * Memory (Gb) 41.23303234227001 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== * Number of active MOs 85 Active MOs: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 74.527748 GB ] [ VIRT MEM : 106.553261 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47625.073929 s ] [ CPU TIME: 103998.552826 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 91.501995 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47634.747323 s ] [ CPU TIME: 105173.422098 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 91.522137 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47634.755419 s ] [ CPU TIME: 105174.460075 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 91.529942 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47634.758509 s ] [ CPU TIME: 105174.859341 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 91.536236 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47634.761121 s ] [ CPU TIME: 105175.193480 s ] <<<<< .. 3 -225.603456 0.167E-02 0.114384 0.163E-01 0.001661 0.171E-03 6355.5080 4 -225.603942 0.124E-02 0.117212 0.113E-01 0.001737 0.142E-03 7539.6909 5 -225.604611 0.118E-02 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33116.4847 264 -225.606675 0.158E-03 0.139915 0.148E-02 0.002073 0.181E-04 33161.8772 266 -225.606689 0.157E-03 0.140051 0.147E-02 0.002075 0.180E-04 33245.6245 267 -225.606684 0.156E-03 0.140015 0.146E-02 0.002074 0.179E-04 33319.6653 268 -225.606692 0.156E-03 0.140113 0.146E-02 0.002075 0.179E-04 33364.3296 269 -225.606675 0.156E-03 0.139978 0.146E-02 0.002073 0.179E-04 33381.1259 270 -225.606665 0.156E-03 0.139908 0.146E-02 0.002071 0.179E-04 33457.8192 271 -225.606659 0.155E-03 0.139870 0.145E-02 0.002070 0.179E-04 33492.8563 272 -225.606655 0.155E-03 0.139815 0.145E-02 0.002070 0.178E-04 33499.5443 274 -225.606647 0.154E-03 0.139739 0.144E-02 0.002069 0.177E-04 33593.2262 276 -225.606644 0.153E-03 0.139728 0.143E-02 0.002069 0.176E-04 33666.1473 277 -225.606641 0.152E-03 0.139713 0.142E-02 0.002068 0.175E-04 33740.7243 279 -225.606639 0.151E-03 0.139662 0.141E-02 0.002068 0.174E-04 33771.9462 280 -225.606658 0.152E-03 0.139835 0.142E-02 0.002071 0.175E-04 33822.1030 281 -225.606675 0.152E-03 0.140001 0.142E-02 0.002072 0.176E-04 33849.7189 284 -225.606682 0.151E-03 0.140057 0.142E-02 0.002073 0.174E-04 33950.6448 286 -225.606686 0.150E-03 0.140067 0.141E-02 0.002074 0.173E-04 34021.5746 288 -225.606682 0.150E-03 0.140043 0.140E-02 0.002073 0.172E-04 34126.8727 290 -225.606679 0.149E-03 0.140013 0.139E-02 0.002073 0.171E-04 34200.3191 293 -225.606691 0.149E-03 0.140129 0.139E-02 0.002074 0.172E-04 34309.9043 294 -225.606705 0.149E-03 0.140225 0.139E-02 0.002076 0.172E-04 34381.8216 296 -225.606710 0.148E-03 0.140308 0.138E-02 0.002076 0.171E-04 34440.7392 297 -225.606726 0.149E-03 0.140449 0.139E-02 0.002078 0.172E-04 34527.5737 298 -225.606722 0.148E-03 0.140433 0.138E-02 0.002078 0.171E-04 34544.7232 301 -225.606709 0.148E-03 0.140298 0.138E-02 0.002076 0.170E-04 34663.9227 303 -225.606705 0.147E-03 0.140269 0.137E-02 0.002076 0.169E-04 34725.7068 304 -225.606711 0.147E-03 0.140335 0.137E-02 0.002076 0.169E-04 34737.2897 305 -225.606714 0.146E-03 0.140408 0.137E-02 0.002076 0.168E-04 34792.5865 306 -225.606712 0.146E-03 0.140403 0.136E-02 0.002076 0.168E-04 34876.7941 307 -225.606704 0.145E-03 0.140331 0.136E-02 0.002075 0.168E-04 34906.0844 310 -225.606704 0.144E-03 0.140351 0.135E-02 0.002075 0.166E-04 35021.3672 311 -225.606713 0.144E-03 0.140404 0.134E-02 0.002076 0.166E-04 35102.2528 312 -225.606713 0.144E-03 0.140417 0.134E-02 0.002076 0.166E-04 35145.2642 313 -225.606702 0.144E-03 0.140325 0.134E-02 0.002075 0.166E-04 35179.1397 315 -225.606717 0.143E-03 0.140447 0.133E-02 0.002076 0.165E-04 35225.2951 316 -225.606712 0.143E-03 0.140410 0.133E-02 0.002076 0.165E-04 35255.8384 319 -225.606690 0.142E-03 0.140173 0.133E-02 0.002074 0.164E-04 35374.4223 320 -225.606698 0.142E-03 0.140292 0.133E-02 0.002074 0.164E-04 35433.7331 322 -225.606694 0.141E-03 0.140223 0.132E-02 0.002074 0.163E-04 35496.9340 324 -225.606703 0.141E-03 0.140296 0.132E-02 0.002075 0.162E-04 35530.5875 325 -225.606692 0.141E-03 0.140191 0.132E-02 0.002074 0.162E-04 35592.9221 326 -225.606696 0.140E-03 0.140231 0.131E-02 0.002074 0.162E-04 35616.2958 329 -225.606699 0.139E-03 0.140239 0.130E-02 0.002075 0.160E-04 35729.2511 331 -225.606697 0.139E-03 0.140234 0.130E-02 0.002075 0.159E-04 35818.1953 333 -225.606674 0.139E-03 0.139997 0.130E-02 0.002072 0.160E-04 35856.8061 335 -225.606671 0.138E-03 0.139983 0.129E-02 0.002072 0.159E-04 35883.2252 338 -225.606703 0.138E-03 0.140291 0.130E-02 0.002075 0.159E-04 35923.8506 339 -225.606704 0.138E-03 0.140311 0.129E-02 0.002075 0.158E-04 35948.4534 340 -225.606713 0.138E-03 0.140396 0.129E-02 0.002076 0.158E-04 35952.3905 341 -225.606715 0.137E-03 0.140383 0.129E-02 0.002077 0.158E-04 36016.1766 344 -225.606693 0.137E-03 0.140161 0.128E-02 0.002074 0.157E-04 36092.4504 346 -225.606691 0.136E-03 0.140162 0.128E-02 0.002074 0.157E-04 36140.6449 347 -225.606697 0.136E-03 0.140225 0.128E-02 0.002075 0.156E-04 36172.1101 348 -225.606699 0.136E-03 0.140245 0.127E-02 0.002075 0.156E-04 36209.2002 349 -225.606707 0.136E-03 0.140298 0.127E-02 0.002076 0.156E-04 36270.9022 350 -225.606709 0.135E-03 0.140322 0.127E-02 0.002076 0.155E-04 36297.0952 352 -225.606698 0.135E-03 0.140250 0.126E-02 0.002074 0.155E-04 36393.3648 356 -225.606715 0.135E-03 0.140426 0.127E-02 0.002076 0.155E-04 36444.9601 357 -225.606709 0.135E-03 0.140360 0.126E-02 0.002076 0.154E-04 36497.4659 358 -225.606722 0.135E-03 0.140477 0.127E-02 0.002077 0.155E-04 36523.9527 359 -225.606725 0.135E-03 0.140513 0.126E-02 0.002077 0.154E-04 36555.2695 360 -225.606731 0.134E-03 0.140562 0.126E-02 0.002078 0.154E-04 36628.9686 361 -225.606730 0.134E-03 0.140565 0.126E-02 0.002078 0.154E-04 36651.6424 363 -225.606724 0.133E-03 0.140493 0.125E-02 0.002077 0.153E-04 36765.8668 364 -225.606727 0.133E-03 0.140510 0.125E-02 0.002078 0.152E-04 36798.1775 367 -225.606737 0.132E-03 0.140617 0.124E-02 0.002079 0.152E-04 36853.9618 369 -225.606754 0.132E-03 0.140755 0.124E-02 0.002081 0.152E-04 36877.9310 370 -225.606754 0.132E-03 0.140755 0.124E-02 0.002081 0.152E-04 36905.3086 371 -225.606749 0.132E-03 0.140712 0.123E-02 0.002080 0.151E-04 36991.7357 372 -225.606748 0.131E-03 0.140705 0.123E-02 0.002080 0.151E-04 37007.2191 374 -225.606757 0.131E-03 0.140804 0.123E-02 0.002081 0.150E-04 37144.8224 375 -225.606759 0.131E-03 0.140808 0.122E-02 0.002081 0.150E-04 37325.0850 384 -225.606754 0.129E-03 0.140836 0.120E-02 0.002080 0.148E-04 37331.0611 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.079883945848777E-003 ------- .. >>>>> [ RES MEM : 48.554043 GB ] [ VIRT MEM : 64.426430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85093.129609 s ] [ CPU TIME: 4844423.583215 s ] <<<<< .. * Number of generators 83885678 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 48.554054 GB ] [ VIRT MEM : 64.426430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85095.473512 s ] [ CPU TIME: 4844425.926595 s ] <<<<< .. * Number of selectors 83885678 * pt2_n_tasks_max 638 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9784052769164886 Summary at N_det = 83886080 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.59006168 # PT2 -0.01669200 0.00012859 # rPT2 -0.01665736 0.00012832 # # E+PT2 -225.60675368 0.00012859 # E+rPT2 -225.60671904 0.00012832 # ============ ============================= N_det = 83886080 N_states = 1 * State 1 < S^2 > = 1.319125638915543E-003 E = -225.590061682910 Variance = 0.140836318925677 +/- 1.204996090435784E-003 PT norm = 4.560574465841751E-002 +/- 1.618734870090365E-004 PT2 = -1.669200120146599E-002 +/- 1.285857732196974E-004 rPT2 = -1.665735583448556E-002 +/- 1.283188848311878E-004 E+PT2 = -225.606753684111 +/- 1.285857732196974E-004 E+rPT2 = -225.606719038744 +/- 1.283188848311878E-004 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 51.696308 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85133.498490 s ] [ CPU TIME: 4848460.542998 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 = 163.504349571213 Ven = -853.131568526670 Vee = 238.572225471079 Vecp = 0.000000000000000E+000 T = 225.464931801469 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 51.696404 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85553.763908 s ] [ CPU TIME: 4902250.434822 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 51.696419 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85553.795940 s ] [ CPU TIME: 4902254.500450 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 51.696419 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85553.843385 s ] [ CPU TIME: 4902260.517964 s ] <<<<< .. Wall time: 23:46:03