Master : irene4499 Slaves : irene4926,irene4932,irene4930,irene4941,irene4942,irene4945,irene4931,irene4500,irene4944 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: Two-electron integrals were not saved to disk in a previous run. If the 4-index transformation takes time, you may consider killing this job and running qp_run four_idx_transform furan_opt as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 24/06/2021 22:35:04 =============== Quantum Package =============== Git Commit: Merge branch 'master' into dev Git Date : Sat Jun 19 00:36:08 2021 +0200 Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 EZFIO Dir : furan_opt Task server running : tcp://10.131.2.178:41379 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000293 s ] [ CPU TIME: 0.042938 s ] <<<<< .. * mo_num 90 MO map initialized: 8386560 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018562 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.089429 s ] [ CPU TIME: 0.262780 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.018860 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.093332 s ] [ CPU TIME: 0.755424 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018860 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.161819 s ] [ CPU TIME: 9.453096 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.018860 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.216863 s ] [ CPU TIME: 16.444030 s ] <<<<< .. AO map initialized : 10399080 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019077 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.220990 s ] [ CPU TIME: 16.964734 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019077 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.221731 s ] [ CPU TIME: 17.059035 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019138 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.225367 s ] [ CPU TIME: 17.504257 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019138 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.226075 s ] [ CPU TIME: 17.594031 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019192 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.309447 s ] [ CPU TIME: 28.117720 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.313742 s ] [ CPU TIME: 28.622802 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.315098 s ] [ CPU TIME: 28.793101 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019413 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.318747 s ] [ CPU TIME: 29.251184 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.021896 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.396292 s ] [ CPU TIME: 34.699295 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022102 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.398806 s ] [ CPU TIME: 35.021379 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.022194 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.410691 s ] [ CPU TIME: 36.531680 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.022198 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.414086 s ] [ CPU TIME: 36.960854 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022221 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.417206 s ] [ CPU TIME: 37.359511 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.092041 -0.317778 C 6.000000 0.000000 -1.092041 -0.317778 C 6.000000 0.000000 0.716234 0.986050 C 6.000000 0.000000 -0.716234 0.986050 O 8.000000 0.000000 0.000000 -1.132150 H 1.000000 0.000000 2.044409 -0.813693 H 1.000000 0.000000 -2.044409 -0.813693 H 1.000000 0.000000 1.371462 1.837134 H 1.000000 0.000000 -1.371462 1.837134 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0737 Angstrom Sorting the map AO integrals provided: Size of AO map : 64.6799888610840 MB Number of AO integrals : 5467665 cpu time : 238.723691000000 s wall time : 2.11591291427612 s ( x 112.823022814089 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.112026 GB ] [ VIRT MEM : 8.937859 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.372113 s ] [ CPU TIME: 260.189465 s ] <<<<< .. Read mo_coef Buffers : 25.31765 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.626488 GB ] [ VIRT MEM : 10.717815 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.466226 s ] [ CPU TIME: 269.680911 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.626488 GB ] [ VIRT MEM : 10.717815 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.466941 s ] [ CPU TIME: 269.776028 s ] <<<<< .. 38.94737 % in 2.41700410842896 s 159.969722747803 MB Molecular integrals provided: Size of MO map 159.969722747803 MB Number of MO integrals: 8386557 cpu time : 290.854878000000 s wall time : 3.07310509681702 s ( x 94.6452753279588 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.614262 GB ] [ VIRT MEM : 9.476868 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.409428 s ] [ CPU TIME: 546.502079 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.614262 GB ] [ VIRT MEM : 9.476868 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.410702 s ] [ CPU TIME: 546.664533 s ] <<<<< .. * mo_label MCSCF * Number of determinants 83886080 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.614464 GB ] [ VIRT MEM : 9.476868 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.543504 s ] [ CPU TIME: 563.531183 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.614464 GB ] [ VIRT MEM : 9.476868 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.544273 s ] [ CPU TIME: 563.629344 s ] <<<<< .. * Dimension of the psi arrays 83886080 Starting slaves Read psi_det .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 5.621609 GB ] [ VIRT MEM : 14.477852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 359.151188 s ] [ CPU TIME: 4162.812335 s ] <<<<< .. Read psi_coef 83886080 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 6.871868 GB ] [ VIRT MEM : 15.728836 GB ] <<<<< .. .. >>>>> [ WALL TIME: 452.170790 s ] [ CPU TIME: 5158.458906 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 6.871868 GB ] [ VIRT MEM : 15.728836 GB ] <<<<< .. .. >>>>> [ WALL TIME: 452.171464 s ] [ CPU TIME: 5158.459199 s ] <<<<< .. .. >>>>> [ RES MEM : 6.871868 GB ] [ VIRT MEM : 15.728836 GB ] <<<<< .. .. >>>>> [ WALL TIME: 452.172119 s ] [ CPU TIME: 5158.459463 s ] <<<<< .. Read n_states_diag * Number of unique alpha determinants 2784680 * Number of unique beta determinants 2783683 .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 20.101852 GB ] [ VIRT MEM : 35.240181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 552.509697 s ] [ CPU TIME: 9766.935187 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 20.101852 GB ] [ VIRT MEM : 35.240181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 552.518218 s ] [ CPU TIME: 9768.021817 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 20.101875 GB ] [ VIRT MEM : 35.240181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 552.520102 s ] [ CPU TIME: 9768.260031 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 20.112247 GB ] [ VIRT MEM : 35.295666 GB ] <<<<< .. .. >>>>> [ WALL TIME: 552.686034 s ] [ CPU TIME: 9789.245088 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 20.112247 GB ] [ VIRT MEM : 35.295666 GB ] <<<<< .. .. >>>>> [ WALL TIME: 552.736249 s ] [ CPU TIME: 9795.625926 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 20.114281 GB ] [ VIRT MEM : 35.295666 GB ] <<<<< .. .. >>>>> [ WALL TIME: 552.820347 s ] [ CPU TIME: 9806.366362 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 19.563545 GB ] [ VIRT MEM : 29.798836 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4025.642665 s ] [ CPU TIME: 14748.591186 s ] <<<<< .. .. >>>>> [ RES MEM : 19.563545 GB ] [ VIRT MEM : 29.798836 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4025.642842 s ] [ CPU TIME: 14748.591330 s ] <<<<< .. * Nuclear repulsion energy 161.1082297632074 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 19.563545 GB ] [ VIRT MEM : 29.798836 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4025.659013 s ] [ CPU TIME: 14748.591723 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 24.251282 GB ] [ VIRT MEM : 34.488796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4029.517899 s ] [ CPU TIME: 14777.394485 s ] <<<<< .. .. >>>>> [ RES MEM : 24.251747 GB ] [ VIRT MEM : 34.488930 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4029.898135 s ] [ CPU TIME: 14817.565991 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 26.701309 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4046.723064 s ] [ CPU TIME: 14971.248731 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 26.701309 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4046.752781 s ] [ CPU TIME: 14971.249202 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 26.701313 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4046.773835 s ] [ CPU TIME: 14971.249563 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 26.701313 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4046.814826 s ] [ CPU TIME: 14971.249919 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 26.701313 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4046.831832 s ] [ CPU TIME: 14971.250247 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 26.701313 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4046.844826 s ] [ CPU TIME: 14971.250616 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 26.701313 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4046.866594 s ] [ CPU TIME: 14971.251090 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 26.701313 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4046.877258 s ] [ CPU TIME: 14971.251445 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: csf_based ] <<<<< .. .. >>>>> [ RES MEM : 26.727543 GB ] [ VIRT MEM : 36.941624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4046.906896 s ] [ CPU TIME: 14974.836007 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 26.727543 GB ] [ VIRT MEM : 36.941624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4046.911918 s ] [ CPU TIME: 14975.478003 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 26.727543 GB ] [ VIRT MEM : 36.941624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4046.919080 s ] [ CPU TIME: 14976.385044 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 29.227600 GB ] [ VIRT MEM : 39.442116 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4047.722994 s ] [ CPU TIME: 14998.061270 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 29.849957 GB ] [ VIRT MEM : 40.067608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4048.602033 s ] [ CPU TIME: 15110.448260 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 29.849957 GB ] [ VIRT MEM : 40.067608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4048.652153 s ] [ CPU TIME: 15116.815495 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 29.849957 GB ] [ VIRT MEM : 40.067608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4048.716051 s ] [ CPU TIME: 15124.929881 s ] <<<<< .. .. >>>>> [ RES MEM : 29.849957 GB ] [ VIRT MEM : 40.067608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4048.716338 s ] [ CPU TIME: 15124.968688 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83886080 * Number of threads for diagonalization 128 * Memory(Gb) 132.1167451776564 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.3897815452 0.001217 0.830E-07 1 -229.3897818179 0.001218 0.304E-07 2 -229.3897819451 0.001218 0.125E-07 3 -229.3897819933 0.001218 0.327E-08 4 -229.3897820062 0.001218 0.879E-09 5 -229.3897820096 0.001219 0.133E-09 6 -229.3897820101 0.001219 0.316E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 102.417313 GB ] [ VIRT MEM : 143.808270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28364.587082 s ] [ CPU TIME: 47303.637386 s ] <<<<< .. .. >>>>> [ RES MEM : 29.292336 GB ] [ VIRT MEM : 40.680809 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28369.206054 s ] [ CPU TIME: 47308.253173 s ] <<<<< .. * Energy of state 1 -229.3897820101290 * S^2 of state 1 0.1218588936348935E-02 * Saved determinants 83886080 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 26.159801 GB ] [ VIRT MEM : 37.554825 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28980.671427 s ] [ CPU TIME: 51280.193185 s ] <<<<< .. * Number of generators 83885693 * Number of comb teeth 100 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 29.556583 GB ] [ VIRT MEM : 40.898563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28984.301663 s ] [ CPU TIME: 51283.276469 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 30.186253 GB ] [ VIRT MEM : 41.524055 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28985.197309 s ] [ CPU TIME: 51396.863636 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 30.186268 GB ] [ VIRT MEM : 41.524055 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28985.214333 s ] [ CPU TIME: 51397.901502 s ] <<<<< .. .. >>>>> [ RES MEM : 30.193897 GB ] [ VIRT MEM : 41.517357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29036.177469 s ] [ CPU TIME: 51951.522930 s ] <<<<< .. * Number of selectors 83885693 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 41.454121 GB ] [ VIRT MEM : 52.768848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29042.196360 s ] [ CPU TIME: 51983.627758 s ] <<<<< .. * Number of core MOs 5 * pt2_n_tasks_max 638 * PT2 Energy denominator -229.3897820101290 .. >>>>> [ RES MEM : 49.275982 GB ] [ VIRT MEM : 60.586082 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29115.539667 s ] [ CPU TIME: 59219.179069 s ] <<<<< .. * Number of generators 83885693 * Number of comb teeth 100 .. >>>>> [ RES MEM : 49.275982 GB ] [ VIRT MEM : 60.586082 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29117.312690 s ] [ CPU TIME: 59220.951859 s ] <<<<< .. * Number of selectors 83885693 * pt2_n_tasks_max 638 * Number of tasks 84371903 * Number of fragmented tasks 10604 * Number of threads for PT2 128 * Memory (Gb) 41.23303286027163 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== * Number of active MOs 85 Active MOs: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 72.968685 GB ] [ VIRT MEM : 104.897278 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29354.654964 s ] [ CPU TIME: 64908.826538 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 96.917755 GB ] [ VIRT MEM : 140.989944 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29364.640896 s ] [ CPU TIME: 66074.682560 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 96.934875 GB ] [ VIRT MEM : 140.989944 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29364.643446 s ] [ CPU TIME: 66075.012866 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 97.006378 GB ] [ VIRT MEM : 140.989944 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29364.654264 s ] [ CPU TIME: 66076.395674 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 97.023247 GB ] [ VIRT MEM : 140.989944 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29364.656808 s ] [ CPU TIME: 66076.723870 s ] <<<<< .. 3 -229.407366 0.214E-02 0.161191 0.217E-01 0.002042 0.221E-03 7126.7046 4 -229.406357 0.181E-02 0.149177 0.196E-01 0.001960 0.173E-03 8341.9104 5 -229.405088 0.193E-02 0.135218 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