~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 27/05/2021 23:40:34 =============== Quantum Package =============== Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 Git Date : Fri Apr 23 23:57:13 2021 +0200 Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e EZFIO Dir : furan Task server running : tcp://10.131.16.192:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000431 s ] [ CPU TIME: 0.022472 s ] <<<<< .. * mo_num 90 MO map initialized: 8386560 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016323 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.084262 s ] [ CPU TIME: 0.276315 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.107785 s ] [ CPU TIME: 3.266665 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.130230 s ] [ CPU TIME: 6.118009 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.131881 s ] [ CPU TIME: 6.328390 s ] <<<<< .. AO map initialized : 10399080 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.136573 s ] [ CPU TIME: 6.918326 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.137475 s ] [ CPU TIME: 7.033140 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.138216 s ] [ CPU TIME: 7.127285 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016819 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.142687 s ] [ CPU TIME: 7.657453 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.016857 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.146703 s ] [ CPU TIME: 8.149300 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.150871 s ] [ CPU TIME: 8.629226 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.152091 s ] [ CPU TIME: 8.783341 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017059 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.155607 s ] [ CPU TIME: 9.224846 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.268333 s ] [ CPU TIME: 19.231624 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.270892 s ] [ CPU TIME: 19.560515 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.274225 s ] [ CPU TIME: 19.984978 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.277301 s ] [ CPU TIME: 20.376566 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019787 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.279988 s ] [ CPU TIME: 20.718611 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 : 217.260091000000 s wall time : 2.05038595199585 s ( x 105.960583073893 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.110409 GB ] [ VIRT MEM : 8.889374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.184757 s ] [ CPU TIME: 223.930182 s ] <<<<< .. Read mo_coef Buffers : 25.31765 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.623558 GB ] [ VIRT MEM : 11.257957 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.571212 s ] [ CPU TIME: 236.213282 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.623558 GB ] [ VIRT MEM : 11.257957 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.572002 s ] [ CPU TIME: 236.318533 s ] <<<<< .. 22.10526 % in 2.35892891883850 s 80.3779335021973 MB Molecular integrals provided: Size of MO map 80.4087944030762 MB Number of MO integrals: 4410807 cpu time : 264.956776000000 s wall time : 3.12050008773804 s ( x 84.9084340811731 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.445976 GB ] [ VIRT MEM : 9.326542 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.308618 s ] [ CPU TIME: 489.313961 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.445976 GB ] [ VIRT MEM : 9.326542 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.312303 s ] [ CPU TIME: 489.782538 s ] <<<<< .. * mo_label Natural * Number of determinants 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.445976 GB ] [ VIRT MEM : 9.326542 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.317636 s ] [ CPU TIME: 490.460506 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.445976 GB ] [ VIRT MEM : 9.326542 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.318458 s ] [ CPU TIME: 490.565591 s ] <<<<< .. * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.448906 GB ] [ VIRT MEM : 9.329529 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.322248 s ] [ CPU TIME: 491.049762 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.449398 GB ] [ VIRT MEM : 9.329529 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.333106 s ] [ CPU TIME: 492.426887 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.449398 GB ] [ VIRT MEM : 9.329529 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.333809 s ] [ CPU TIME: 492.520121 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.070335 GB ] [ VIRT MEM : 11.449776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.475687 s ] [ CPU TIME: 510.664510 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.070587 GB ] [ VIRT MEM : 11.449776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.476404 s ] [ CPU TIME: 510.760089 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.070587 GB ] [ VIRT MEM : 11.449776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.509471 s ] [ CPU TIME: 514.961330 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 1.075989 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.530821 s ] [ CPU TIME: 517.680979 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.075989 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.574373 s ] [ CPU TIME: 523.254317 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.075989 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.575151 s ] [ CPU TIME: 523.353900 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.076477 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.620435 s ] [ CPU TIME: 529.147226 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.076630 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.621478 s ] [ CPU TIME: 529.280313 s ] <<<<< .. .. >>>>> [ RES MEM : 1.076630 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.621720 s ] [ CPU TIME: 529.312265 s ] <<<<< .. * Nuclear repulsion energy 161.1082297632074 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.076630 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.628346 s ] [ CPU TIME: 530.153171 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.082237 GB ] [ VIRT MEM : 11.516781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.656958 s ] [ CPU TIME: 533.789965 s ] <<<<< .. .. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.516914 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.752091 s ] [ CPU TIME: 545.857207 s ] <<<<< .. .. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.752842 s ] [ CPU TIME: 545.955280 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.753544 s ] [ CPU TIME: 546.044041 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.754379 s ] [ CPU TIME: 546.149713 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.759107 s ] [ CPU TIME: 546.748297 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.759790 s ] [ CPU TIME: 546.838726 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.760714 s ] [ CPU TIME: 546.955185 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.761592 s ] [ CPU TIME: 547.067049 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.763128 s ] [ CPU TIME: 547.261359 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.763771 s ] [ CPU TIME: 547.346604 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.129047 GB ] [ VIRT MEM : 11.578552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.777745 s ] [ CPU TIME: 549.090666 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.129047 GB ] [ VIRT MEM : 11.578552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.778191 s ] [ CPU TIME: 549.148064 s ] <<<<< .. * Energy of state 1 -228.6403211124981 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.129208 GB ] [ VIRT MEM : 11.578739 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.110410 s ] [ CPU TIME: 581.321419 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.129208 GB ] [ VIRT MEM : 11.578739 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.111275 s ] [ CPU TIME: 581.432148 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.129208 GB ] [ VIRT MEM : 11.578743 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.141489 s ] [ CPU TIME: 585.268063 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.129208 GB ] [ VIRT MEM : 11.578743 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.142226 s ] [ CPU TIME: 585.362044 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ RES MEM : 1.129948 GB ] [ VIRT MEM : 11.584728 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.142825 s ] [ CPU TIME: 585.438932 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 1.130169 GB ] [ VIRT MEM : 11.587807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.145124 s ] [ CPU TIME: 585.728499 s ] <<<<< .. * Number of core MOs 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.6403211124981 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * 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 : 1.135239 GB ] [ VIRT MEM : 11.591301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.238550 s ] [ CPU TIME: 595.628708 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 1.135307 GB ] [ VIRT MEM : 11.591301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.365830 s ] [ CPU TIME: 610.992604 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 1.135307 GB ] [ VIRT MEM : 11.591301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.379586 s ] [ CPU TIME: 610.993024 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 1.135307 GB ] [ VIRT MEM : 11.591301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.380216 s ] [ CPU TIME: 610.993267 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 1.135307 GB ] [ VIRT MEM : 11.591301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.383349 s ] [ CPU TIME: 610.993493 s ] <<<<< .. Overlap of perturbed states: 0.474947530633774 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio -0.4538115898147592E-02 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.64032111 # PT2 -0.97667698 0.00000000 # rPT2 -0.66217744 0.00000000 # # E+PT2 -229.61699809 0.00000000 # E+rPT2 -229.30249855 0.00000000 # ============ ============================= N_det = 1 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -228.640321112498 Variance = 2.49865004083786 +/- 0.000000000000000E+000 PT norm = 0.689164371274208 +/- 0.000000000000000E+000 PT2 = -0.976676980286356 +/- 0.000000000000000E+000 rPT2 = -0.662177440214897 +/- 0.000000000000000E+000 E+PT2 = -229.616998092784 +/- 0.000000000000000E+000 E+rPT2 = -229.302498552713 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.135605 GB ] [ VIRT MEM : 11.591301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.598366 s ] [ CPU TIME: 611.209982 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 = 161.108229763207 Ven = -857.945157840858 Vee = 239.592139167505 Vecp = 0.000000000000000E+000 T = 228.604467797647 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.145779 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.652607 s ] [ CPU TIME: 617.960609 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.145782 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.656046 s ] [ CPU TIME: 618.389052 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.145782 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.666081 s ] [ CPU TIME: 619.657809 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.145782 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.780265 s ] [ CPU TIME: 634.142403 s ] <<<<< .. * Saved determinants 5 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.147408 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.917568 s ] [ CPU TIME: 651.585852 s ] <<<<< .. * Energy of state 1 -228.6687438579381 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.147591 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.109476 s ] [ CPU TIME: 675.967678 s ] <<<<< .. * Number of generators 5 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 5 * Number of unique alpha determinants 5 .. >>>>> [ RES MEM : 1.147591 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.109884 s ] [ CPU TIME: 676.022994 s ] <<<<< .. * Number of selectors 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.6687438579381 * Estimated memory/thread (Gb) 0.7450580596923828E-06 Overlap of perturbed states: 0.407947492471661 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3790704979464806E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.66874386 # PT2 -0.90876539 0.00000000 # rPT2 -0.64545403 0.00000000 # # E+PT2 -229.57750924 0.00000000 # E+rPT2 -229.31419789 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -228.668743857938 Variance = 2.43269334888187 +/- 0.000000000000000E+000 PT norm = 0.638707673722229 +/- 0.000000000000000E+000 PT2 = -0.908765386940970 +/- 0.000000000000000E+000 rPT2 = -0.645454032767675 +/- 0.000000000000000E+000 E+PT2 = -229.577509244879 +/- 0.000000000000000E+000 E+rPT2 = -229.314197890706 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.034297989951 Vee = 239.590525041085 Vecp = 0.000000000000000E+000 T = 228.666799327721 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6622 -229.76574372 =========== =================== * Saved determinants 10 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.155441 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.597907 s ] [ CPU TIME: 731.454247 s ] <<<<< .. * Energy of state 1 -228.6924274813405 * S^2 of state 1 0.4206092779258764E-01 * Saved determinants 10 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.155457 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.768118 s ] [ CPU TIME: 753.079465 s ] <<<<< .. * Number of generators 10 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 7 * Number of unique alpha determinants 8 .. >>>>> [ RES MEM : 1.155457 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.768539 s ] [ CPU TIME: 753.136949 s ] <<<<< .. * Number of selectors 10 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.6924274813405 * Estimated memory/thread (Gb) 0.1490116119384766E-05 Overlap of perturbed states: 0.352344172273148 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7245790039924234E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.69242748 # PT2 -0.85025352 0.00000000 # rPT2 -0.62872569 0.00000000 # # E+PT2 -229.54268101 0.00000000 # E+rPT2 -229.32115317 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 4.206092779258764E-002 E = -228.692427481341 Variance = 2.37597213623591 +/- 0.000000000000000E+000 PT norm = 0.593585859226067 +/- 0.000000000000000E+000 PT2 = -0.850253523771686 +/- 0.000000000000000E+000 rPT2 = -0.628725690696399 +/- 0.000000000000000E+000 E+PT2 = -229.542681005112 +/- 0.000000000000000E+000 E+rPT2 = -229.321153172037 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.100454779623 Vee = 239.580039412147 Vecp = 0.000000000000000E+000 T = 228.719758122927 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6455 -229.58256366 -0.6622 -229.67255341 =========== =================== * Saved determinants 20 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.155869 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.289566 s ] [ CPU TIME: 813.022736 s ] <<<<< .. * Energy of state 1 -228.7112588051207 * S^2 of state 1 0.4652960099477429E-01 * Saved determinants 20 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.155884 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.364629 s ] [ CPU TIME: 822.555002 s ] <<<<< .. * Number of generators 20 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 11 * Number of unique alpha determinants 10 .. >>>>> [ RES MEM : 1.155884 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.365046 s ] [ CPU TIME: 822.609421 s ] <<<<< .. * Number of selectors 20 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.7112588051207 * Estimated memory/thread (Gb) 0.2980232238769531E-05 Overlap of perturbed states: 0.324001635483334 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1001070914165759 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.71125881 # PT2 -0.80868591 0.00000000 # rPT2 -0.61078920 0.00000000 # # E+PT2 -229.51994471 0.00000000 # E+rPT2 -229.32204801 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 4.652960099477429E-002 E = -228.711258805121 Variance = 2.31683658812614 +/- 0.000000000000000E+000 PT norm = 0.569211415454165 +/- 0.000000000000000E+000 PT2 = -0.808685906246569 +/- 0.000000000000000E+000 rPT2 = -0.610789204917677 +/- 0.000000000000000E+000 E+PT2 = -229.519944711367 +/- 0.000000000000000E+000 E+rPT2 = -229.322048010038 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.101103913750 Vee = 239.547766022505 Vecp = 0.000000000000000E+000 T = 228.733849322918 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6287 -229.35251983 -0.6455 -229.46008840 -0.6622 -229.55789193 =========== =================== * Saved determinants 40 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.159832 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.786903 s ] [ CPU TIME: 868.811608 s ] <<<<< .. * Energy of state 1 -228.7307251143241 * S^2 of state 1 0.5677287542580029E-01 * Saved determinants 40 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.159885 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.844174 s ] [ CPU TIME: 876.062204 s ] <<<<< .. * Number of generators 40 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 17 * Number of unique alpha determinants 16 .. >>>>> [ RES MEM : 1.159885 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.844596 s ] [ CPU TIME: 876.120144 s ] <<<<< .. * Number of selectors 40 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.7307251143241 * Estimated memory/thread (Gb) 0.5960464477539062E-05 Overlap of perturbed states: 0.297828278060306 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1283101247953092 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.73072511 # PT2 -0.77071186 0.00000000 # rPT2 -0.59384733 0.00000000 # # E+PT2 -229.50143698 0.00000000 # E+rPT2 -229.32457245 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 5.677287542580029E-002 E = -228.730725114324 Variance = 2.26611911342158 +/- 0.000000000000000E+000 PT norm = 0.545736454765766 +/- 0.000000000000000E+000 PT2 = -0.770711863708452 +/- 0.000000000000000E+000 rPT2 = -0.593847334610657 +/- 0.000000000000000E+000 E+PT2 = -229.501436978033 +/- 0.000000000000000E+000 E+rPT2 = -229.324572448935 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.115366569245 Vee = 239.519797834002 Vecp = 0.000000000000000E+000 T = 228.756613857712 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6108 -229.41305921 -0.6287 -229.38221446 -0.6455 -229.43487872 -0.6622 -229.50668144 =========== =================== * Saved determinants 80 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.162193 GB ] [ VIRT MEM : 11.798737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.253612 s ] [ CPU TIME: 918.658515 s ] <<<<< .. * Energy of state 1 -228.7573560835107 * S^2 of state 1 0.4035453631766561E-01 * Saved determinants 80 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.162407 GB ] [ VIRT MEM : 11.798737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.330930 s ] [ CPU TIME: 928.422749 s ] <<<<< .. * Number of generators 80 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 30 * Number of unique alpha determinants 31 .. >>>>> [ RES MEM : 1.162407 GB ] [ VIRT MEM : 11.798737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.331420 s ] [ CPU TIME: 928.486947 s ] <<<<< .. * Number of selectors 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.7573560835107 * Estimated memory/thread (Gb) 0.1192092895507812E-04 Overlap of perturbed states: 0.267515597026160 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1668663703771662 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.75735608 # PT2 -0.72172164 0.00000000 # rPT2 -0.56939863 0.00000000 # # E+PT2 -229.47907772 0.00000000 # E+rPT2 -229.32675471 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 4.035453631766561E-002 E = -228.757356083511 Variance = 2.19175939549812 +/- 0.000000000000000E+000 PT norm = 0.517219099633956 +/- 0.000000000000000E+000 PT2 = -0.721721641472166 +/- 0.000000000000000E+000 rPT2 = -0.569398627650395 +/- 0.000000000000000E+000 E+PT2 = -229.479077724983 +/- 0.000000000000000E+000 E+rPT2 = -229.326754711161 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.113018090492 Vee = 239.474691124638 Vecp = 0.000000000000000E+000 T = 228.772741119136 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5938 -229.37757855 -0.6108 -229.39068114 -0.6287 -229.38315037 -0.6455 -229.41318119 -0.6622 -229.46419233 =========== =================== * Saved determinants 160 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.169537 GB ] [ VIRT MEM : 11.976624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.884419 s ] [ CPU TIME: 990.130218 s ] <<<<< .. * Energy of state 1 -228.7908724702933 * S^2 of state 1 0.2549556552672708E-01 * Saved determinants 160 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.169601 GB ] [ VIRT MEM : 11.976624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.981419 s ] [ CPU TIME: 1002.341720 s ] <<<<< .. * Number of generators 160 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 58 * Number of unique alpha determinants 58 .. >>>>> [ RES MEM : 1.169601 GB ] [ VIRT MEM : 11.976624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.981921 s ] [ CPU TIME: 1002.408917 s ] <<<<< .. * Number of selectors 160 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.7908724702933 * Estimated memory/thread (Gb) 0.2384185791015625E-04 Overlap of perturbed states: 0.235953457981411 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2147842374350461 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.79087247 # PT2 -0.66674084 0.00000000 # rPT2 -0.53945465 0.00000000 # # E+PT2 -229.45761331 0.00000000 # E+rPT2 -229.33032712 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 2.549556552672708E-002 E = -228.790872470293 Variance = 2.09681816503331 +/- 0.000000000000000E+000 PT norm = 0.485750407083114 +/- 0.000000000000000E+000 PT2 = -0.666740841141765 +/- 0.000000000000000E+000 rPT2 = -0.539454650849638 +/- 0.000000000000000E+000 E+PT2 = -229.457613311435 +/- 0.000000000000000E+000 E+rPT2 = -229.330327121143 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.125603680453 Vee = 239.424672202401 Vecp = 0.000000000000000E+000 T = 228.801829244551 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5694 -229.39468575 -0.5938 -229.38754913 -0.6108 -229.39114567 -0.6287 -229.38695785 -0.6455 -229.40393190 -0.6622 -229.43816915 =========== =================== * Saved determinants 320 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.180012 GB ] [ VIRT MEM : 12.190090 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.175682 s ] [ CPU TIME: 1135.308244 s ] <<<<< .. * Energy of state 1 -228.8281564060541 * S^2 of state 1 0.2108318669698188E-01 * Saved determinants 320 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.180164 GB ] [ VIRT MEM : 12.190090 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.425266 s ] [ CPU TIME: 1166.833610 s ] <<<<< .. * Number of generators 320 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 116 * Number of unique alpha determinants 116 .. >>>>> [ RES MEM : 1.180164 GB ] [ VIRT MEM : 12.190090 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.425901 s ] [ CPU TIME: 1166.917577 s ] <<<<< .. * Number of selectors 320 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.8281564060541 * Estimated memory/thread (Gb) 0.4768371582031250E-04 Overlap of perturbed states: 0.207076985692095 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2677247348288972 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.82815641 # PT2 -0.61027531 0.00000000 # rPT2 -0.50558110 0.00000000 # # E+PT2 -229.43843171 0.00000000 # E+rPT2 -229.33373750 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 2.108318669698188E-002 E = -228.828156406054 Variance = 1.98818117197317 +/- 0.000000000000000E+000 PT norm = 0.455057123548346 +/- 0.000000000000000E+000 PT2 = -0.610275308262874 +/- 0.000000000000000E+000 rPT2 = -0.505581098386168 +/- 0.000000000000000E+000 E+PT2 = -229.438431714317 +/- 0.000000000000000E+000 E+rPT2 = -229.333737504440 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.112170567266 Vee = 239.358198986950 Vecp = 0.000000000000000E+000 T = 228.817585411054 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5395 -229.38463932 -0.5694 -229.38905356 -0.5938 -229.38712300 -0.6108 -229.38923968 -0.6287 -229.38710481 -0.6455 -229.39773074 -0.6622 -229.42113894 =========== =================== * Saved determinants 640 Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.200073 GB ] [ VIRT MEM : 12.723484 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.746024 s ] [ CPU TIME: 1333.069581 s ] <<<<< .. * Energy of state 1 -228.8710775816982 * S^2 of state 1 0.2991969694331944E-01 * Saved determinants 640 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.200108 GB ] [ VIRT MEM : 12.723484 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.934622 s ] [ CPU TIME: 1356.771465 s ] <<<<< .. * Number of generators 640 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 197 * Number of unique alpha determinants 197 .. >>>>> [ RES MEM : 1.200214 GB ] [ VIRT MEM : 12.723484 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.935394 s ] [ CPU TIME: 1356.873140 s ] <<<<< .. * Number of selectors 640 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.8710775816982 * Estimated memory/thread (Gb) 0.9536743164062500E-04 Overlap of perturbed states: 0.178496798451955 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3280558791455696 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.87107758 # PT2 -0.54979494 0.00000000 # rPT2 -0.46652222 0.00000000 # # E+PT2 -229.42087253 0.00000000 # E+rPT2 -229.33759980 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 2.991969694331944E-002 E = -228.871077581698 Variance = 1.86423581704805 +/- 0.000000000000000E+000 PT norm = 0.422488814587978 +/- 0.000000000000000E+000 PT2 = -0.549794943594653 +/- 0.000000000000000E+000 rPT2 = -0.466522220778920 +/- 0.000000000000000E+000 E+PT2 = -229.420872525293 +/- 0.000000000000000E+000 E+rPT2 = -229.337599802477 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.095673475911 Vee = 239.280784505319 Vecp = 0.000000000000000E+000 T = 228.835581625686 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5056 -229.38373139 -0.5395 -229.38412071 -0.5694 -229.38657227 -0.5938 -229.38607014 -0.6108 -229.38754003 -0.6287 -229.38644925 -0.6455 -229.39347597 =========== =================== * Number of unique alpha determinants 338 * Number of unique beta determinants 337 * Saved determinants 1280 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.206684 GB ] [ VIRT MEM : 12.739182 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.507535 s ] [ CPU TIME: 1555.692268 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.206779 GB ] [ VIRT MEM : 12.739182 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.508370 s ] [ CPU TIME: 1555.802010 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.206779 GB ] [ VIRT MEM : 12.739182 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.509131 s ] [ CPU TIME: 1555.898520 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.206779 GB ] [ VIRT MEM : 12.739182 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.509939 s ] [ CPU TIME: 1556.004001 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.206779 GB ] [ VIRT MEM : 12.739182 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.511035 s ] [ CPU TIME: 1556.140107 s ] <<<<< .. .. >>>>> [ RES MEM : 1.206779 GB ] [ VIRT MEM : 12.739182 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.511313 s ] [ CPU TIME: 1556.178110 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 128 * Memory(Gb) 0.3710608929395676E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -228.8710775817 0.029920 0.204E-01 1 -228.9193421292 0.035117 0.137E-03 2 -228.9196401846 0.035376 0.225E-05 3 -228.9196449001 0.035329 0.441E-07 4 -228.9196449873 0.035318 0.882E-09 5 -228.9196449891 0.035318 0.158E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.208275 GB ] [ VIRT MEM : 12.740238 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.525685 s ] [ CPU TIME: 1558.012559 s ] <<<<< .. .. >>>>> [ RES MEM : 1.208275 GB ] [ VIRT MEM : 12.740238 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.525946 s ] [ CPU TIME: 1558.047971 s ] <<<<< .. * Energy of state 1 -228.9196449891251 * S^2 of state 1 0.3531760711051830E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.208344 GB ] [ VIRT MEM : 12.740238 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.688910 s ] [ CPU TIME: 1578.307900 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 60 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.208344 GB ] [ VIRT MEM : 12.740238 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.694695 s ] [ CPU TIME: 1579.046980 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.9196449891251 .. >>>>> [ RES MEM : 1.208462 GB ] [ VIRT MEM : 12.740238 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.698886 s ] [ CPU TIME: 1579.583863 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 60 .. >>>>> [ RES MEM : 1.208462 GB ] [ VIRT MEM : 12.740238 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.704189 s ] [ CPU TIME: 1580.260258 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 128 * Memory (Gb) 0.3234653025865555E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -229.403862 0.499E-03 1.721416 0.481E-02 0.149210 0.291E-04 1.0735 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.149231532281063 ------- .. >>>>> [ RES MEM : 1.221958 GB ] [ VIRT MEM : 12.755878 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.019215 s ] [ CPU TIME: 1746.042830 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 60 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.221958 GB ] [ VIRT MEM : 12.755878 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.024991 s ] [ CPU TIME: 1746.788758 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3960415688107436 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.91964499 # PT2 -0.48429016 0.00012258 # rPT2 -0.42140347 0.00010666 # # E+PT2 -229.40393514 0.00012258 # E+rPT2 -229.34104846 0.00010666 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 3.531760711051830E-002 E = -228.919644989125 Variance = 1.72121145925362 +/- 1.035587481617331E-003 PT norm = 0.386304973150830 +/- 4.053599204568404E-005 PT2 = -0.484290155660703 +/- 1.225805877257944E-004 rPT2 = -0.421403470107938 +/- 1.066630911897181E-004 E+PT2 = -229.403935144786 +/- 1.225805877257944E-004 E+rPT2 = -229.341048459233 +/- 1.066630911897181E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.080916614628 Vee = 239.196708873733 Vecp = 0.000000000000000E+000 T = 228.856332988563 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4665 -229.37325848 -0.5056 -229.37768040 -0.5395 -229.37977675 -0.5694 -229.38223603 -0.5938 -229.38276334 -0.6108 -229.38416619 -0.6287 -229.38386782 =========== =================== * Number of unique alpha determinants 567 * Number of unique beta determinants 567 * Saved determinants 2560 .. >>>>> [ RES MEM : 1.223923 GB ] [ VIRT MEM : 12.755878 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.617271 s ] [ CPU TIME: 1821.314624 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 128 * Memory(Gb) 0.6705522537231445E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -228.9196449891 0.035318 0.218E-01 1 -228.9739141393 0.037760 0.253E-03 2 -228.9743477353 0.037663 0.461E-05 3 -228.9743563559 0.037647 0.831E-07 4 -228.9743565265 0.037645 0.213E-08 5 -228.9743565308 0.037644 0.613E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.225658 GB ] [ VIRT MEM : 12.757103 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.642921 s ] [ CPU TIME: 1824.589830 s ] <<<<< .. .. >>>>> [ RES MEM : 1.225658 GB ] [ VIRT MEM : 12.757103 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.643236 s ] [ CPU TIME: 1824.631207 s ] <<<<< .. * Energy of state 1 -228.9743565307986 * S^2 of state 1 0.3764355762596450E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.225689 GB ] [ VIRT MEM : 12.757103 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.894646 s ] [ CPU TIME: 1855.753455 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 77 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.225689 GB ] [ VIRT MEM : 12.757103 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.900181 s ] [ CPU TIME: 1856.461862 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.9743565307986 .. >>>>> [ RES MEM : 1.225746 GB ] [ VIRT MEM : 12.757103 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.902193 s ] [ CPU TIME: 1856.720485 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 77 .. >>>>> [ RES MEM : 1.225746 GB ] [ VIRT MEM : 12.757103 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.905677 s ] [ CPU TIME: 1857.164904 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 128 * Memory (Gb) 0.5690066963434219E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -229.391662 0.110E-02 1.569605 0.109E-01 0.120709 0.333E-04 1.7019 33 -229.391822 0.116E-03 1.570852 0.728E-03 0.120729 0.217E-04 2.7171 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.120744577451641 ------- .. >>>>> [ RES MEM : 1.277126 GB ] [ VIRT MEM : 12.800125 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.842665 s ] [ CPU TIME: 2230.040296 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 77 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.277126 GB ] [ VIRT MEM : 12.800125 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.846679 s ] [ CPU TIME: 2230.560188 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4705022727404819 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.97435653 # PT2 -0.41753673 0.00009293 # rPT2 -0.37255298 0.00008291 # # E+PT2 -229.39189326 0.00009293 # E+rPT2 -229.34690951 0.00008291 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 3.764355762596450E-002 E = -228.974356530799 Variance = 1.57115970438458 +/- 5.805927094850395E-004 PT norm = 0.347483204560510 +/- 2.583214925602181E-005 PT2 = -0.417536728537633 +/- 9.292552963552097E-005 rPT2 = -0.372552976778198 +/- 8.291410148672401E-005 E+PT2 = -229.391893259336 +/- 9.292552963552097E-005 E+rPT2 = -229.346909507577 +/- 8.291410148672401E-005 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.070500740846 Vee = 239.108057134227 Vecp = 0.000000000000000E+000 T = 228.879857312612 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4214 -229.39160816 -0.4665 -229.38359941 -0.5056 -229.38262755 -0.5395 -229.38263070 -0.5694 -229.38357877 -0.5938 -229.38370908 -0.6108 -229.38452690 =========== =================== * Number of unique alpha determinants 995 * Number of unique beta determinants 995 * Saved determinants 5120 .. >>>>> [ RES MEM : 1.280640 GB ] [ VIRT MEM : 12.800125 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.321419 s ] [ CPU TIME: 2289.111009 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 128 * Memory(Gb) 0.1253788173198700E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -228.9743565308 0.037644 0.219E-01 1 -229.0332825523 0.034606 0.746E-03 2 -229.0340047021 0.033844 0.697E-05 3 -229.0340200699 0.033670 0.183E-06 4 -229.0340204870 0.033650 0.485E-08 5 -229.0340204982 0.033648 0.118E-09 6 -229.0340204985 0.033648 0.276E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.285595 GB ] [ VIRT MEM : 12.805031 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.358517 s ] [ CPU TIME: 2293.854318 s ] <<<<< .. .. >>>>> [ RES MEM : 1.284473 GB ] [ VIRT MEM : 12.802578 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.358960 s ] [ CPU TIME: 2293.914945 s ] <<<<< .. * Energy of state 1 -229.0340204984619 * S^2 of state 1 0.3364786955394457E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.284527 GB ] [ VIRT MEM : 12.802578 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.571537 s ] [ CPU TIME: 2319.385008 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 92 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.284527 GB ] [ VIRT MEM : 12.802578 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.575165 s ] [ CPU TIME: 2319.848751 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * PT2 Energy denominator -229.0340204984619 .. >>>>> [ RES MEM : 1.282291 GB ] [ VIRT MEM : 12.801891 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.578760 s ] [ CPU TIME: 2320.310261 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 92 .. >>>>> [ RES MEM : 1.282291 GB ] [ VIRT MEM : 12.801891 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.580801 s ] [ CPU TIME: 2320.571287 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 128 * Memory (Gb) 0.1060083821415901 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -229.383674 0.810E-03 1.405886 0.642E-02 0.094091 0.164E-03 3.1589 41 -229.384060 0.120E-03 1.405920 0.847E-03 0.094243 0.241E-04 4.1645 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 9.423807175983488E-002 ------- .. >>>>> [ RES MEM : 1.399170 GB ] [ VIRT MEM : 12.915161 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.111566 s ] [ CPU TIME: 2897.150752 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 92 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.399170 GB ] [ VIRT MEM : 12.915161 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.113613 s ] [ CPU TIME: 2897.415094 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5498163298462257 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.03402050 # PT2 -0.35005489 0.00009879 # rPT2 -0.31990743 0.00009028 # # E+PT2 -229.38407538 0.00009879 # E+rPT2 -229.35392792 0.00009028 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 3.364786955394457E-002 E = -229.034020498462 Variance = 1.40621974205823 +/- 7.288575876935109E-004 PT norm = 0.306982201047284 +/- 3.282739510263678E-005 PT2 = -0.350054885265563 +/- 9.878650267801466E-005 rPT2 = -0.319907426272035 +/- 9.027880241741076E-005 E+PT2 = -229.384075383727 +/- 9.878650267801466E-005 E+rPT2 = -229.353927924734 +/- 9.027880241741076E-005 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.069710625309 Vee = 239.019053470494 Vecp = 0.000000000000000E+000 T = 228.908406893146 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3726 -229.39657623 -0.4214 -229.39444114 -0.4665 -229.38938178 -0.5056 -229.38741544 -0.5395 -229.38650199 -0.5694 -229.38650695 -0.5938 -229.38622457 =========== =================== * Number of unique alpha determinants 1744 * Number of unique beta determinants 1744 * Saved determinants 10240 .. >>>>> [ RES MEM : 1.400730 GB ] [ VIRT MEM : 12.913662 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.679721 s ] [ CPU TIME: 2956.471729 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 128 * Memory(Gb) 0.2364096418023109E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.0340204985 0.033648 0.205E-01 1 -229.0947763953 0.028283 0.603E-03 2 -229.0955814355 0.027789 0.889E-05 3 -229.0956038798 0.027692 0.288E-06 4 -229.0956046847 0.027681 0.121E-07 5 -229.0956047226 0.027681 0.620E-09 6 -229.0956047244 0.027682 0.252E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.409840 GB ] [ VIRT MEM : 12.925903 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.748429 s ] [ CPU TIME: 2965.258324 s ] <<<<< .. .. >>>>> [ RES MEM : 1.407436 GB ] [ VIRT MEM : 12.921009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.749111 s ] [ CPU TIME: 2965.347488 s ] <<<<< .. * Energy of state 1 -229.0956047243981 * S^2 of state 1 0.2768154128435442E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.406212 GB ] [ VIRT MEM : 12.918556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.228194 s ] [ CPU TIME: 3022.891656 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.406212 GB ] [ VIRT MEM : 12.918556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.232263 s ] [ CPU TIME: 3023.414228 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * PT2 Energy denominator -229.0956047243981 .. >>>>> [ RES MEM : 1.402199 GB ] [ VIRT MEM : 12.917397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.236632 s ] [ CPU TIME: 3023.973419 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 .. >>>>> [ RES MEM : 1.398502 GB ] [ VIRT MEM : 12.913662 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.238265 s ] [ CPU TIME: 3024.182756 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * Number of tasks 10564 * Number of fragmented tasks 324 * Number of threads for PT2 128 * Memory (Gb) 0.2042894691228866 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -229.380726 0.129E-02 1.231344 0.477E-02 0.070995 0.328E-03 3.1401 25 -229.381332 0.300E-03 1.236031 0.195E-02 0.071082 0.527E-04 4.1690 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 7.106951938872018E-002 ------- .. >>>>> [ RES MEM : 1.636761 GB ] [ VIRT MEM : 13.152447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.822071 s ] [ CPU TIME: 3607.093588 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.636761 GB ] [ VIRT MEM : 13.152447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.823301 s ] [ CPU TIME: 3607.256403 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6290456175117098 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.09560472 # PT2 -0.28567687 0.00028635 # rPT2 -0.26672113 0.00026735 # # E+PT2 -229.38128159 0.00028635 # E+rPT2 -229.36232585 0.00026735 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 2.768154128435442E-002 E = -229.095604724398 Variance = 1.23586775621187 +/- 1.831629587937514E-003 PT norm = 0.266588670780887 +/- 9.624006834474385E-005 PT2 = -0.285676867599896 +/- 2.863457502034244E-004 rPT2 = -0.266721125406442 +/- 2.673456251157697E-004 E+PT2 = -229.381281591998 +/- 2.863457502034244E-004 E+rPT2 = -229.362325849805 +/- 2.673456251157697E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.065186647356 Vee = 238.925783772335 Vecp = 0.000000000000000E+000 T = 228.935568387416 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3199 -229.40444015 -0.3726 -229.40096856 -0.4214 -229.39843213 -0.4665 -229.39449569 -0.5056 -229.39228460 -0.5395 -229.39093867 -0.5694 -229.39037663 =========== =================== * Number of unique alpha determinants 3021 * Number of unique beta determinants 3022 * Saved determinants 20480 .. >>>>> [ RES MEM : 1.639980 GB ] [ VIRT MEM : 13.148537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.474324 s ] [ CPU TIME: 3673.641390 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 128 * Memory(Gb) 0.4469236359000206E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.0956047244 0.027682 0.177E-01 1 -229.1537163562 0.020995 0.243E-03 2 -229.1544191674 0.020879 0.727E-05 3 -229.1544389033 0.020872 0.293E-06 4 -229.1544396716 0.020865 0.111E-07 5 -229.1544397021 0.020865 0.444E-09 6 -229.1544397033 0.020865 0.208E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.655895 GB ] [ VIRT MEM : 13.171013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.623473 s ] [ CPU TIME: 3692.709058 s ] <<<<< .. .. >>>>> [ RES MEM : 1.648636 GB ] [ VIRT MEM : 13.155373 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.624915 s ] [ CPU TIME: 3692.897855 s ] <<<<< .. * Energy of state 1 -229.1544397032967 * S^2 of state 1 0.2086473841324081E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.638870 GB ] [ VIRT MEM : 13.148537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.017103 s ] [ CPU TIME: 3737.385862 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.638870 GB ] [ VIRT MEM : 13.148537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.023087 s ] [ CPU TIME: 3738.152089 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * PT2 Energy denominator -229.1544397032967 .. >>>>> [ RES MEM : 1.643574 GB ] [ VIRT MEM : 13.152271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.029188 s ] [ CPU TIME: 3738.936085 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 .. >>>>> [ RES MEM : 1.639885 GB ] [ VIRT MEM : 13.148537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.030877 s ] [ CPU TIME: 3739.153854 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * Number of tasks 21192 * Number of fragmented tasks 356 * Number of threads for PT2 128 * Memory (Gb) 0.4007848486304283 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -229.382393 0.121E-02 1.062489 0.701E-02 0.052381 0.228E-03 4.0608 22 -229.382064 0.331E-03 1.062732 0.271E-02 0.052238 0.528E-04 5.2160 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.226566569648935E-002 ------- .. >>>>> [ RES MEM : 2.070755 GB ] [ VIRT MEM : 13.574829 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.765668 s ] [ CPU TIME: 4469.759987 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.070755 GB ] [ VIRT MEM : 13.574829 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.767692 s ] [ CPU TIME: 4470.021891 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7024573687478339 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.15443970 # PT2 -0.22781565 0.00028363 # rPT2 -0.21650013 0.00026955 # # E+PT2 -229.38225536 0.00028363 # E+rPT2 -229.37093983 0.00026955 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 2.086473841324081E-002 E = -229.154439703297 Variance = 1.06402636507251 +/- 2.353782294232466E-003 PT norm = 0.228616853483048 +/- 9.604504585812030E-005 PT2 = -0.227815651987040 +/- 2.836337563436436E-004 rPT2 = -0.216500128640280 +/- 2.695457673760626E-004 E+PT2 = -229.382255355284 +/- 2.836337563436436E-004 E+rPT2 = -229.370939831937 +/- 2.695457673760626E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.064713511912 Vee = 238.842193737008 Vecp = 0.000000000000000E+000 T = 228.959850308400 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2667 -229.40807426 -0.3199 -229.40642232 -0.3726 -229.40387983 -0.4214 -229.40163081 -0.4665 -229.39849428 -0.5056 -229.39639700 -0.5395 -229.39495157 =========== =================== * Number of unique alpha determinants 5529 * Number of unique beta determinants 5529 * Saved determinants 40960 .. >>>>> [ RES MEM : 2.071430 GB ] [ VIRT MEM : 13.575710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.310325 s ] [ CPU TIME: 4529.663784 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 128 * Memory(Gb) 0.8653796464204788E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.1544397033 0.020865 0.140E-01 1 -229.2047679243 0.013196 0.420E-03 2 -229.2056621897 0.013018 0.129E-04 3 -229.2056984919 0.012998 0.623E-06 4 -229.2057001677 0.012995 0.297E-07 5 -229.2057002497 0.012996 0.153E-08 6 -229.2057002541 0.012996 0.816E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.103218 GB ] [ VIRT MEM : 13.629433 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.679616 s ] [ CPU TIME: 4576.927222 s ] <<<<< .. .. >>>>> [ RES MEM : 2.088551 GB ] [ VIRT MEM : 13.597198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.681982 s ] [ CPU TIME: 4577.234992 s ] <<<<< .. * Energy of state 1 -229.2057002540671 * S^2 of state 1 0.1299573385950937E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.066387 GB ] [ VIRT MEM : 13.575710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.242490 s ] [ CPU TIME: 4639.529347 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.067020 GB ] [ VIRT MEM : 13.575710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.254061 s ] [ CPU TIME: 4641.007448 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * PT2 Energy denominator -229.2057002540671 .. >>>>> [ RES MEM : 2.067936 GB ] [ VIRT MEM : 13.575710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.263126 s ] [ CPU TIME: 4642.167225 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.067936 GB ] [ VIRT MEM : 13.575710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.264479 s ] [ CPU TIME: 4642.345843 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * Number of tasks 50599 * Number of fragmented tasks 8361 * Number of threads for PT2 128 * Memory (Gb) 0.7937756076455116 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -229.384944 0.159E-02 0.906117 0.110E-01 0.037874 0.300E-03 5.0013 15 -229.385053 0.373E-03 0.903993 0.312E-02 0.037967 0.589E-04 6.0369 20 -229.384921 0.338E-03 0.902256 0.269E-02 0.037969 0.562E-04 7.2990 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.798274724940987E-002 ------- .. >>>>> [ RES MEM : 2.648167 GB ] [ VIRT MEM : 14.151089 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.125953 s ] [ CPU TIME: 5641.537013 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.648167 GB ] [ VIRT MEM : 14.151089 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.127610 s ] [ CPU TIME: 5641.754451 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7650379966044556 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.20570025 # PT2 -0.17928360 0.00029230 # rPT2 -0.17272310 0.00028160 # # E+PT2 -229.38498385 0.00029230 # E+rPT2 -229.37842336 0.00028160 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 1.299573385950937E-002 E = -229.205700254067 Variance = 0.902506217804554 +/- 2.391327666242587E-003 PT norm = 0.194891629500628 +/- 1.331144388865434E-004 PT2 = -0.179283599749854 +/- 2.922968334963375E-004 rPT2 = -0.172723101828951 +/- 2.816008592348053E-004 E+PT2 = -229.384983853817 +/- 2.922968334963375E-004 E+rPT2 = -229.378423355896 +/- 2.816008592348053E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.074555621732 Vee = 238.773998553252 Vecp = 0.000000000000000E+000 T = 228.986627051206 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2165 -229.40794974 -0.2667 -229.40800873 -0.3199 -229.40710475 -0.3726 -229.40535294 -0.4214 -229.40357551 -0.4665 -229.40111492 -0.5056 -229.39929499 =========== =================== * Number of unique alpha determinants 10439 * Number of unique beta determinants 10437 * Saved determinants 81920 .. >>>>> [ RES MEM : 2.647751 GB ] [ VIRT MEM : 14.151089 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48.692927 s ] [ CPU TIME: 5778.991967 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 81920 * Number of threads for diagonalization 128 * Memory(Gb) 0.1696832776069641 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.2057002541 0.012996 0.954E-02 1 -229.2428783587 0.006996 0.281E-03 2 -229.2436547210 0.006835 0.136E-04 3 -229.2436929188 0.006834 0.827E-06 4 -229.2436953008 0.006832 0.438E-07 5 -229.2436954368 0.006834 0.258E-08 6 -229.2436954449 0.006834 0.175E-09 7 -229.2436954454 0.006835 0.138E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.733177 GB ] [ VIRT MEM : 14.258522 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49.847931 s ] [ CPU TIME: 5926.451758 s ] <<<<< .. .. >>>>> [ RES MEM : 2.700222 GB ] [ VIRT MEM : 14.194061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49.852801 s ] [ CPU TIME: 5927.078421 s ] <<<<< .. * Energy of state 1 -229.2436954454202 * S^2 of state 1 0.6834520818985495E-02 * Saved determinants 81920 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.658428 GB ] [ VIRT MEM : 14.151089 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.892863 s ] [ CPU TIME: 6030.040649 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.658428 GB ] [ VIRT MEM : 14.151089 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.909085 s ] [ CPU TIME: 6032.116912 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * PT2 Energy denominator -229.2436954454202 .. >>>>> [ RES MEM : 2.673618 GB ] [ VIRT MEM : 14.164612 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.926607 s ] [ CPU TIME: 6034.361722 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.673618 GB ] [ VIRT MEM : 14.164612 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.928203 s ] [ CPU TIME: 6034.568071 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * Number of tasks 107210 * Number of fragmented tasks 11241 * Number of threads for PT2 128 * Memory (Gb) 1.579757125675678 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -229.387767 0.482E-03 0.774550 0.644E-02 0.028444 0.115E-03 6.0875 4 -229.387444 0.489E-03 0.772457 0.488E-02 0.028401 0.776E-04 7.7241 5 -229.388290 0.925E-03 0.778479 0.727E-02 0.028528 0.131E-03 9.3325 6 -229.388393 0.805E-03 0.778203 0.617E-02 0.028581 0.123E-03 10.9061 7 -229.388419 0.703E-03 0.779227 0.526E-02 0.028541 0.119E-03 12.1224 8 -229.388420 0.605E-03 0.779772 0.456E-02 0.028522 0.104E-03 13.7385 9 -229.388525 0.528E-03 0.779906 0.379E-02 0.028561 0.103E-03 15.0635 11 -229.388909 0.500E-03 0.782229 0.367E-02 0.028625 0.881E-04 16.4126 12 -229.388802 0.471E-03 0.780906 0.355E-02 0.028635 0.807E-04 17.4945 14 -229.388813 0.397E-03 0.781637 0.309E-02 0.028620 0.717E-04 19.5802 16 -229.389149 0.425E-03 0.783561 0.304E-02 0.028688 0.808E-04 20.6046 18 -229.389245 0.384E-03 0.784885 0.289E-02 0.028687 0.743E-04 22.3799 19 -229.389213 0.364E-03 0.785098 0.274E-02 0.028671 0.722E-04 23.6132 20 -229.389005 0.376E-03 0.783579 0.279E-02 0.028643 0.672E-04 24.6334 23 -229.388892 0.379E-03 0.782529 0.275E-02 0.028631 0.658E-04 26.3152 25 -229.388776 0.369E-03 0.781292 0.280E-02 0.028623 0.610E-04 27.7365 27 -229.388742 0.343E-03 0.781337 0.259E-02 0.028610 0.576E-04 29.4652 28 -229.388860 0.352E-03 0.782719 0.286E-02 0.028616 0.558E-04 30.6523 30 -229.388896 0.319E-03 0.782964 0.246E-02 0.028624 0.546E-04 32.6058 32 -229.388824 0.307E-03 0.782698 0.238E-02 0.028607 0.525E-04 34.1058 34 -229.388757 0.299E-03 0.782347 0.237E-02 0.028594 0.504E-04 35.8924 36 -229.388720 0.283E-03 0.782128 0.230E-02 0.028591 0.443E-04 37.3264 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.858059333422420E-002 ------- .. >>>>> [ RES MEM : 3.850636 GB ] [ VIRT MEM : 15.337143 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89.287454 s ] [ CPU TIME: 10928.347703 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.850636 GB ] [ VIRT MEM : 15.337143 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89.290006 s ] [ CPU TIME: 10928.680465 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8098601024612456 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.24369545 # PT2 -0.14498727 0.00027744 # rPT2 -0.14095859 0.00026973 # # E+PT2 -229.38868271 0.00027744 # E+rPT2 -229.38465403 0.00026973 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 6.834520818985495E-003 E = -229.243695445420 Variance = 0.782084397247483 +/- 2.235094662191557E-003 PT norm = 0.169057958506023 +/- 1.309907773600296E-004 PT2 = -0.144987269313957 +/- 2.774394105318498E-004 rPT2 = -0.140958589199092 +/- 2.697303568916348E-004 E+PT2 = -229.388682714734 +/- 2.774394105318498E-004 E+rPT2 = -229.384654034619 +/- 2.697303568916348E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.078447826203 Vee = 238.715715683668 Vecp = 0.000000000000000E+000 T = 229.010806933908 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1727 -229.41230337 -0.2165 -229.40997561 -0.2667 -229.40922436 -0.3199 -229.40826974 -0.3726 -229.40678990 -0.4214 -229.40526157 -0.4665 -229.40321433 =========== =================== * Number of unique alpha determinants 20583 * Number of unique beta determinants 20584 * Saved determinants 163840 .. >>>>> [ RES MEM : 3.768459 GB ] [ VIRT MEM : 15.261215 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.229907 s ] [ CPU TIME: 11144.615601 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 163840 * Number of threads for diagonalization 128 * Memory(Gb) 0.3376798070967197 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.2436954454 0.006835 0.557E-02 1 -229.2663984855 0.003993 0.216E-03 2 -229.2669599084 0.003987 0.183E-04 3 -229.2670068615 0.004052 0.161E-05 4 -229.2670113776 0.004076 0.147E-06 5 -229.2670117815 0.004089 0.142E-07 6 -229.2670118218 0.004095 0.135E-08 7 -229.2670118258 0.004097 0.124E-09 8 -229.2670118261 0.004097 0.101E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.891178 GB ] [ VIRT MEM : 15.439293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 98.259128 s ] [ CPU TIME: 11916.506736 s ] <<<<< .. .. >>>>> [ RES MEM : 3.739838 GB ] [ VIRT MEM : 15.224438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 98.276046 s ] [ CPU TIME: 11918.690448 s ] <<<<< .. * Energy of state 1 -229.2670118261335 * S^2 of state 1 0.4097100391768999E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.735062 GB ] [ VIRT MEM : 15.224438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.328402 s ] [ CPU TIME: 12018.264488 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.735901 GB ] [ VIRT MEM : 15.224438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.373077 s ] [ CPU TIME: 12023.982756 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * PT2 Energy denominator -229.2670118261335 .. >>>>> [ RES MEM : 3.752007 GB ] [ VIRT MEM : 15.242943 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.434235 s ] [ CPU TIME: 12031.812277 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.752007 GB ] [ VIRT MEM : 15.242943 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.437047 s ] [ CPU TIME: 12032.171031 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * Number of tasks 210059 * Number of fragmented tasks 13296 * Number of threads for PT2 128 * Memory (Gb) 3.151720161736011 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -229.389306 0.106E-02 0.686179 0.407E-02 0.023010 0.255E-03 15.0878 4 -229.388565 0.114E-02 0.681580 0.598E-02 0.022876 0.239E-03 19.0825 5 -229.389184 0.105E-02 0.688036 0.804E-02 0.022920 0.184E-03 23.0936 6 -229.389635 0.930E-03 0.691136 0.732E-02 0.023001 0.163E-03 26.3103 7 -229.389570 0.797E-03 0.691537 0.619E-02 0.022972 0.143E-03 29.3594 8 -229.389888 0.761E-03 0.693849 0.584E-02 0.023011 0.130E-03 32.8949 9 -229.390046 0.645E-03 0.693147 0.461E-02 0.023093 0.142E-03 36.2310 10 -229.389913 0.554E-03 0.692032 0.416E-02 0.023085 0.117E-03 37.6080 11 -229.389830 0.529E-03 0.692413 0.390E-02 0.023053 0.116E-03 39.0804 12 -229.389832 0.481E-03 0.692007 0.355E-02 0.023063 0.102E-03 41.3216 13 -229.389884 0.445E-03 0.692368 0.328E-02 0.023068 0.939E-04 43.0027 14 -229.389976 0.422E-03 0.692265 0.303E-02 0.023102 0.936E-04 45.7084 15 -229.390028 0.396E-03 0.692680 0.285E-02 0.023106 0.871E-04 48.0663 17 -229.390264 0.404E-03 0.692770 0.279E-02 0.023185 0.881E-04 49.6633 18 -229.390240 0.382E-03 0.692968 0.264E-02 0.023171 0.841E-04 51.8491 19 -229.390402 0.392E-03 0.694181 0.286E-02 0.023195 0.808E-04 54.7520 20 -229.390113 0.473E-03 0.692514 0.320E-02 0.023142 0.935E-04 57.2092 22 -229.390246 0.476E-03 0.693803 0.327E-02 0.023152 0.915E-04 59.4316 23 -229.390229 0.455E-03 0.693827 0.313E-02 0.023145 0.877E-04 60.6297 24 -229.390298 0.441E-03 0.694577 0.309E-02 0.023148 0.840E-04 61.7137 25 -229.390328 0.428E-03 0.694969 0.313E-02 0.023146 0.792E-04 63.0658 26 -229.390421 0.421E-03 0.696131 0.322E-02 0.023149 0.761E-04 64.9743 27 -229.390516 0.416E-03 0.696658 0.314E-02 0.023168 0.756E-04 66.9206 28 -229.390569 0.397E-03 0.697420 0.296E-02 0.023167 0.745E-04 69.4402 29 -229.390519 0.386E-03 0.697055 0.288E-02 0.023160 0.722E-04 71.8083 30 -229.390422 0.386E-03 0.696347 0.287E-02 0.023146 0.713E-04 74.2446 31 -229.390364 0.378E-03 0.696149 0.279E-02 0.023133 0.701E-04 75.3823 32 -229.390272 0.363E-03 0.695822 0.263E-02 0.023111 0.680E-04 77.3301 33 -229.390311 0.354E-03 0.696243 0.259E-02 0.023112 0.659E-04 78.8380 34 -229.390361 0.356E-03 0.696434 0.260E-02 0.023123 0.655E-04 81.2743 35 -229.390448 0.357E-03 0.696892 0.256E-02 0.023140 0.659E-04 82.8357 36 -229.390484 0.349E-03 0.697479 0.253E-02 0.023136 0.637E-04 84.0065 38 -229.390498 0.332E-03 0.697178 0.240E-02 0.023147 0.619E-04 85.6791 39 -229.390468 0.325E-03 0.696649 0.240E-02 0.023150 0.603E-04 86.7455 40 -229.390390 0.326E-03 0.696089 0.240E-02 0.023138 0.600E-04 88.2824 41 -229.390349 0.322E-03 0.695963 0.237E-02 0.023127 0.593E-04 90.4333 42 -229.390403 0.319E-03 0.696254 0.233E-02 0.023138 0.589E-04 92.4928 43 -229.390393 0.312E-03 0.696164 0.227E-02 0.023137 0.575E-04 94.5963 45 -229.390344 0.311E-03 0.695863 0.236E-02 0.023127 0.537E-04 96.9777 47 -229.390337 0.295E-03 0.695830 0.222E-02 0.023126 0.516E-04 99.1973 48 -229.390281 0.295E-03 0.695605 0.218E-02 0.023113 0.520E-04 100.4987 50 -229.390272 0.285E-03 0.695819 0.211E-02 0.023104 0.504E-04 102.9915 51 -229.390307 0.282E-03 0.696235 0.211E-02 0.023105 0.494E-04 104.7554 53 -229.390401 0.284E-03 0.696684 0.209E-02 0.023123 0.496E-04 106.2171 54 -229.390407 0.279E-03 0.696717 0.205E-02 0.023125 0.487E-04 107.4423 55 -229.390458 0.265E-03 0.697476 0.197E-02 0.023119 0.461E-04 108.6393 58 -229.390452 0.252E-03 0.697567 0.188E-02 0.023115 0.438E-04 110.6935 60 -229.390433 0.245E-03 0.697591 0.182E-02 0.023108 0.427E-04 112.2355 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.310013892509231E-002 ------- .. >>>>> [ RES MEM : 4.859455 GB ] [ VIRT MEM : 16.354519 GB ] <<<<< .. .. >>>>> [ WALL TIME: 214.677913 s ] [ CPU TIME: 26603.081044 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.859455 GB ] [ VIRT MEM : 16.354519 GB ] <<<<< .. .. >>>>> [ WALL TIME: 214.681795 s ] [ CPU TIME: 26603.577813 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8379898272978974 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.26701183 # PT2 -0.12336640 0.00024703 # rPT2 -0.12058097 0.00024146 # # E+PT2 -229.39037823 0.00024703 # E+rPT2 -229.38759279 0.00024146 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 4.097100391768999E-003 E = -229.267011826133 Variance = 0.697164366302771 +/- 1.841286501650649E-003 PT norm = 0.151987298565019 +/- 1.403777206793399E-004 PT2 = -0.123366403723866 +/- 2.470339602783167E-004 rPT2 = -0.120580966642698 +/- 2.414562865154725E-004 E+PT2 = -229.390378229857 +/- 2.470339602783167E-004 E+rPT2 = -229.387592792776 +/- 2.414562865154725E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.081675829663 Vee = 238.671391351940 Vecp = 0.000000000000000E+000 T = 229.035042888382 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1410 -229.40498237 -0.1727 -229.40926894 -0.2165 -229.40908845 -0.2667 -229.40884922 -0.3199 -229.40823408 -0.3726 -229.40711162 -0.4214 -229.40587541 =========== =================== * Number of unique alpha determinants 36740 * Number of unique beta determinants 36747 * Saved determinants 327680 .. >>>>> [ RES MEM : 3.331402 GB ] [ VIRT MEM : 14.805428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 219.532583 s ] [ CPU TIME: 26992.270084 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 327680 * Number of threads for diagonalization 128 * Memory(Gb) 0.6520105153322220 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.2670118261 0.004097 0.332E-02 1 -229.2808591921 0.003683 0.281E-03 2 -229.2812559784 0.003807 0.420E-04 3 -229.2813276153 0.003930 0.278E-05 4 -229.2813360498 0.003978 0.416E-06 5 -229.2813371078 0.004005 0.539E-07 6 -229.2813372572 0.004020 0.681E-08 7 -229.2813372763 0.004026 0.860E-09 8 -229.2813372787 0.004027 0.904E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.699871 GB ] [ VIRT MEM : 15.299603 GB ] <<<<< .. .. >>>>> [ WALL TIME: 233.250712 s ] [ CPU TIME: 28748.846213 s ] <<<<< .. .. >>>>> [ RES MEM : 3.397102 GB ] [ VIRT MEM : 14.869904 GB ] <<<<< .. .. >>>>> [ WALL TIME: 233.279239 s ] [ CPU TIME: 28752.496688 s ] <<<<< .. * Energy of state 1 -229.2813372786614 * S^2 of state 1 0.4027401228672962E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.358482 GB ] [ VIRT MEM : 14.836292 GB ] <<<<< .. .. >>>>> [ WALL TIME: 235.923574 s ] [ CPU TIME: 28874.989753 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.305313 GB ] [ VIRT MEM : 14.772644 GB ] <<<<< .. .. >>>>> [ WALL TIME: 236.042645 s ] [ CPU TIME: 28887.828982 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * PT2 Energy denominator -229.2813372786614 .. >>>>> [ RES MEM : 3.334202 GB ] [ VIRT MEM : 14.803703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 236.128652 s ] [ CPU TIME: 28898.837356 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.335491 GB ] [ VIRT MEM : 14.803703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 236.133792 s ] [ CPU TIME: 28899.495506 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * Number of tasks 398852 * Number of fragmented tasks 14433 * Number of threads for PT2 128 * Memory (Gb) 6.295646233856678 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -229.392254 0.167E-02 0.648464 0.139E-01 0.019959 0.206E-03 35.5241 4 -229.392786 0.124E-02 0.653818 0.110E-01 0.020026 0.156E-03 44.2809 5 -229.393074 0.960E-03 0.653721 0.805E-02 0.020116 0.151E-03 51.5866 6 -229.392779 0.799E-03 0.651318 0.676E-02 0.020084 0.115E-03 61.1655 7 -229.392485 0.746E-03 0.649516 0.609E-02 0.020035 0.106E-03 66.6775 8 -229.392286 0.674E-03 0.648036 0.546E-02 0.020007 0.953E-04 74.6535 9 -229.392219 0.597E-03 0.646884 0.484E-02 0.020021 0.886E-04 82.0868 10 -229.392343 0.548E-03 0.646393 0.436E-02 0.020078 0.995E-04 84.4576 11 -229.391996 0.592E-03 0.643862 0.464E-02 0.020027 0.102E-03 87.0717 12 -229.391843 0.548E-03 0.643700 0.417E-02 0.019986 0.969E-04 92.5698 13 -229.391667 0.535E-03 0.642733 0.396E-02 0.019950 0.960E-04 95.1821 14 -229.391736 0.499E-03 0.642657 0.366E-02 0.019975 0.923E-04 101.0433 15 -229.391470 0.537E-03 0.641344 0.365E-02 0.019923 0.101E-03 105.4200 17 -229.391931 0.542E-03 0.644240 0.354E-02 0.019993 0.102E-03 108.4142 18 -229.391803 0.524E-03 0.643391 0.341E-02 0.019972 0.987E-04 112.6415 19 -229.391864 0.499E-03 0.644656 0.347E-02 0.019959 0.942E-04 117.9359 20 -229.391955 0.481E-03 0.645396 0.345E-02 0.019971 0.856E-04 123.9015 22 -229.392057 0.528E-03 0.645921 0.365E-02 0.019991 0.937E-04 127.5091 23 -229.392122 0.504E-03 0.646535 0.353E-02 0.019994 0.885E-04 129.9013 24 -229.392116 0.483E-03 0.646117 0.340E-02 0.020003 0.851E-04 132.4304 25 -229.392147 0.464E-03 0.646212 0.326E-02 0.020010 0.820E-04 135.3108 26 -229.392227 0.447E-03 0.647187 0.319E-02 0.020010 0.783E-04 136.8861 27 -229.392235 0.430E-03 0.647542 0.309E-02 0.020003 0.757E-04 142.4772 28 -229.392252 0.415E-03 0.647895 0.300E-02 0.019999 0.730E-04 147.0065 29 -229.392360 0.414E-03 0.648488 0.295E-02 0.020018 0.729E-04 152.0282 30 -229.392596 0.466E-03 0.650328 0.340E-02 0.020047 0.761E-04 156.3679 31 -229.392554 0.453E-03 0.650222 0.329E-02 0.020036 0.744E-04 158.6521 32 -229.392751 0.451E-03 0.651703 0.331E-02 0.020062 0.742E-04 163.5335 33 -229.392802 0.440E-03 0.652096 0.323E-02 0.020067 0.721E-04 165.5191 34 -229.392511 0.501E-03 0.649995 0.370E-02 0.020026 0.792E-04 171.0795 35 -229.392470 0.488E-03 0.649631 0.361E-02 0.020022 0.770E-04 172.7643 36 -229.392459 0.482E-03 0.649494 0.360E-02 0.020023 0.749E-04 174.9439 37 -229.392472 0.469E-03 0.649739 0.350E-02 0.020022 0.728E-04 176.0653 38 -229.392458 0.456E-03 0.649670 0.341E-02 0.020019 0.709E-04 177.9597 39 -229.392400 0.446E-03 0.648864 0.335E-02 0.020022 0.708E-04 179.9116 40 -229.392409 0.435E-03 0.649182 0.328E-02 0.020017 0.691E-04 182.6683 41 -229.392395 0.424E-03 0.649264 0.320E-02 0.020011 0.677E-04 186.9725 42 -229.392315 0.422E-03 0.648469 0.322E-02 0.020005 0.663E-04 190.5705 43 -229.392424 0.416E-03 0.649388 0.315E-02 0.020016 0.653E-04 194.5566 44 -229.392468 0.409E-03 0.649895 0.312E-02 0.020019 0.639E-04 195.7419 45 -229.392513 0.402E-03 0.650589 0.313E-02 0.020018 0.625E-04 198.0754 46 -229.392410 0.407E-03 0.650015 0.311E-02 0.019998 0.642E-04 199.2384 47 -229.392525 0.417E-03 0.650864 0.326E-02 0.020013 0.641E-04 202.8295 48 -229.392561 0.409E-03 0.651178 0.320E-02 0.020016 0.628E-04 204.5823 49 -229.392550 0.401E-03 0.651045 0.314E-02 0.020016 0.615E-04 206.8988 50 -229.392522 0.395E-03 0.650690 0.309E-02 0.020015 0.610E-04 209.4873 51 -229.392517 0.388E-03 0.650702 0.303E-02 0.020014 0.598E-04 212.2566 52 -229.392366 0.409E-03 0.649602 0.317E-02 0.019993 0.623E-04 213.8459 53 -229.392347 0.409E-03 0.649499 0.317E-02 0.019989 0.618E-04 215.0786 54 -229.392332 0.401E-03 0.649368 0.311E-02 0.019987 0.607E-04 216.9572 55 -229.392348 0.394E-03 0.649527 0.306E-02 0.019989 0.596E-04 219.0521 56 -229.392327 0.388E-03 0.649325 0.301E-02 0.019987 0.586E-04 220.1615 58 -229.392315 0.378E-03 0.649100 0.294E-02 0.019989 0.569E-04 223.8670 61 -229.392431 0.366E-03 0.650314 0.283E-02 0.019994 0.550E-04 226.1624 62 -229.392461 0.361E-03 0.650386 0.279E-02 0.020001 0.545E-04 227.9342 63 -229.392542 0.365E-03 0.650930 0.280E-02 0.020014 0.551E-04 230.1184 65 -229.392584 0.357E-03 0.651471 0.275E-02 0.020013 0.537E-04 231.8187 67 -229.392654 0.349E-03 0.651883 0.271E-02 0.020027 0.517E-04 233.5467 68 -229.392665 0.344E-03 0.651933 0.267E-02 0.020029 0.510E-04 235.2647 69 -229.392582 0.349E-03 0.651297 0.271E-02 0.020019 0.513E-04 237.6076 71 -229.392609 0.340E-03 0.651570 0.264E-02 0.020020 0.499E-04 240.1942 73 -229.392644 0.338E-03 0.651630 0.258E-02 0.020031 0.512E-04 241.9352 74 -229.392554 0.333E-03 0.651274 0.248E-02 0.020010 0.516E-04 244.2264 75 -229.392523 0.330E-03 0.651005 0.247E-02 0.020006 0.510E-04 245.6271 77 -229.392497 0.322E-03 0.650737 0.241E-02 0.020004 0.497E-04 248.8927 78 -229.392510 0.318E-03 0.650743 0.238E-02 0.020008 0.493E-04 251.2611 80 -229.392532 0.311E-03 0.650824 0.232E-02 0.020013 0.482E-04 254.0623 82 -229.392590 0.300E-03 0.651267 0.223E-02 0.020021 0.462E-04 256.4279 84 -229.392553 0.294E-03 0.651107 0.218E-02 0.020013 0.455E-04 258.7435 85 -229.392557 0.290E-03 0.651191 0.216E-02 0.020012 0.450E-04 260.5215 86 -229.392529 0.288E-03 0.650987 0.214E-02 0.020008 0.447E-04 261.7852 87 -229.392500 0.286E-03 0.650801 0.213E-02 0.020003 0.444E-04 264.2860 90 -229.392535 0.279E-03 0.650898 0.207E-02 0.020012 0.435E-04 265.7275 91 -229.392549 0.276E-03 0.651002 0.205E-02 0.020014 0.430E-04 267.9072 92 -229.392551 0.273E-03 0.651022 0.202E-02 0.020014 0.426E-04 269.1087 93 -229.392636 0.274E-03 0.651442 0.202E-02 0.020031 0.433E-04 271.0180 95 -229.392604 0.270E-03 0.651254 0.199E-02 0.020025 0.425E-04 272.0561 96 -229.392606 0.267E-03 0.651346 0.197E-02 0.020023 0.421E-04 273.2429 97 -229.392596 0.264E-03 0.651280 0.195E-02 0.020022 0.417E-04 275.3426 100 -229.392564 0.259E-03 0.651006 0.192E-02 0.020018 0.406E-04 277.3633 103 -229.392565 0.250E-03 0.650929 0.189E-02 0.020020 0.387E-04 280.0145 104 -229.392561 0.247E-03 0.650901 0.187E-02 0.020020 0.383E-04 281.4121 105 -229.392546 0.246E-03 0.650794 0.186E-02 0.020017 0.381E-04 283.2874 107 -229.392586 0.243E-03 0.651082 0.183E-02 0.020023 0.376E-04 284.6440 109 -229.392556 0.235E-03 0.650747 0.177E-02 0.020021 0.364E-04 286.0452 110 -229.392542 0.233E-03 0.650624 0.176E-02 0.020020 0.361E-04 287.4073 111 -229.392541 0.231E-03 0.650632 0.174E-02 0.020020 0.358E-04 288.8373 113 -229.392572 0.228E-03 0.650728 0.171E-02 0.020027 0.356E-04 290.8067 114 -229.392564 0.226E-03 0.650622 0.170E-02 0.020027 0.353E-04 292.7461 115 -229.392615 0.230E-03 0.650882 0.170E-02 0.020037 0.364E-04 293.8892 118 -229.392646 0.226E-03 0.651046 0.168E-02 0.020044 0.357E-04 295.5086 120 -229.392645 0.222E-03 0.651155 0.166E-02 0.020041 0.347E-04 297.7132 121 -229.392665 0.221E-03 0.651338 0.165E-02 0.020043 0.345E-04 299.4213 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.004254112175526E-002 ------- .. >>>>> [ RES MEM : 5.974552 GB ] [ VIRT MEM : 17.643940 GB ] <<<<< .. .. >>>>> [ WALL TIME: 537.131315 s ] [ CPU TIME: 67261.085825 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.974552 GB ] [ VIRT MEM : 17.643940 GB ] <<<<< .. .. >>>>> [ WALL TIME: 537.138125 s ] [ CPU TIME: 67261.954303 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8539278819161372 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.28133728 # PT2 -0.11132736 0.00022123 # rPT2 -0.10913992 0.00021688 # # E+PT2 -229.39266464 0.00022123 # E+rPT2 -229.39047720 0.00021688 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 4.027401228672962E-003 E = -229.281337278661 Variance = 0.651337525232603 +/- 1.653254825224010E-003 PT norm = 0.141571681920345 +/- 1.217465413845492E-004 PT2 = -0.111327360325752 +/- 2.212265853791956E-004 rPT2 = -0.109139919010950 +/- 2.168797637948606E-004 E+PT2 = -229.392664638987 +/- 2.212265853791956E-004 E+rPT2 = -229.390477197672 +/- 2.168797637948606E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.087493352647 Vee = 238.639360329515 Vecp = 0.000000000000000E+000 T = 229.058565981263 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1206 -229.41799249 -0.1410 -229.40962737 -0.1727 -229.41034236 -0.2165 -229.40976145 -0.2667 -229.40936527 -0.3199 -229.40874777 -0.3726 -229.40773686 =========== =================== * Number of unique alpha determinants 60510 * Number of unique beta determinants 60512 * Saved determinants 655360 .. >>>>> [ RES MEM : 3.265900 GB ] [ VIRT MEM : 14.717472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 545.167036 s ] [ CPU TIME: 67912.093687 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 655360 * Number of threads for diagonalization 128 * Memory(Gb) 1.235735807567835 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.2813372787 0.004027 0.243E-02 1 -229.2919588794 0.004290 0.218E-03 2 -229.2922357320 0.004414 0.160E-04 3 -229.2922788145 0.004539 0.224E-05 4 -229.2922854299 0.004602 0.366E-06 5 -229.2922864204 0.004636 0.568E-07 6 -229.2922865819 0.004656 0.919E-08 7 -229.2922866085 0.004666 0.148E-08 8 -229.2922866127 0.004669 0.188E-09 9 -229.2922866133 0.004670 0.215E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.989582 GB ] [ VIRT MEM : 15.661308 GB ] <<<<< .. .. >>>>> [ WALL TIME: 579.514011 s ] [ CPU TIME: 72309.954579 s ] <<<<< .. .. >>>>> [ RES MEM : 3.354782 GB ] [ VIRT MEM : 14.801922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 579.587567 s ] [ CPU TIME: 72319.369662 s ] <<<<< .. * Energy of state 1 -229.2922866132544 * S^2 of state 1 0.4669984326539702E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.340183 GB ] [ VIRT MEM : 14.799313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 583.820326 s ] [ CPU TIME: 72421.660412 s ] <<<<< .. * Number of generators 655360 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.214058 GB ] [ VIRT MEM : 14.654980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 584.058427 s ] [ CPU TIME: 72452.138169 s ] <<<<< .. * Number of selectors 655360 * pt2_n_tasks_max 66 * PT2 Energy denominator -229.2922866132544 .. >>>>> [ RES MEM : 3.293545 GB ] [ VIRT MEM : 14.741966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 584.227280 s ] [ CPU TIME: 72473.751395 s ] <<<<< .. * Number of generators 655360 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.293545 GB ] [ VIRT MEM : 14.741966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 584.236772 s ] [ CPU TIME: 72474.966647 s ] <<<<< .. * Number of selectors 655360 * pt2_n_tasks_max 66 * Number of tasks 790786 * Number of fragmented tasks 15328 * Number of threads for PT2 128 * Memory (Gb) 12.58356469571590 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -229.392425 0.124E-02 0.604628 0.866E-02 0.017416 0.237E-03 88.2899 4 -229.392968 0.103E-02 0.605238 0.583E-02 0.017573 0.239E-03 109.7289 5 -229.393961 0.130E-02 0.609857 0.662E-02 0.017785 0.284E-03 129.2385 6 -229.394129 0.105E-02 0.611395 0.540E-02 0.017797 0.227E-03 149.1964 7 -229.394132 0.875E-03 0.612536 0.466E-02 0.017772 0.191E-03 164.7712 8 -229.394026 0.775E-03 0.611516 0.426E-02 0.017760 0.167E-03 183.8945 9 -229.394455 0.796E-03 0.614049 0.450E-02 0.017831 0.161E-03 200.7279 10 -229.394972 0.893E-03 0.617337 0.527E-02 0.017913 0.167E-03 205.4389 11 -229.395044 0.833E-03 0.617997 0.498E-02 0.017921 0.153E-03 210.1878 12 -229.395085 0.760E-03 0.617836 0.454E-02 0.017938 0.140E-03 222.9917 13 -229.394897 0.723E-03 0.616904 0.427E-02 0.017899 0.135E-03 230.5186 14 -229.394911 0.669E-03 0.616870 0.395E-02 0.017903 0.125E-03 243.2419 15 -229.394723 0.633E-03 0.615069 0.396E-02 0.017888 0.115E-03 255.0395 16 -229.395089 0.699E-03 0.617380 0.438E-02 0.017945 0.122E-03 256.1434 17 -229.394987 0.677E-03 0.616726 0.426E-02 0.017928 0.117E-03 262.9427 18 -229.395111 0.650E-03 0.616640 0.401E-02 0.017979 0.122E-03 272.9202 19 -229.394763 0.709E-03 0.614663 0.429E-02 0.017913 0.133E-03 287.7081 20 -229.394768 0.664E-03 0.614763 0.407E-02 0.017906 0.124E-03 301.9723 21 -229.394656 0.641E-03 0.613437 0.410E-02 0.017906 0.118E-03 304.1053 22 -229.394705 0.613E-03 0.613436 0.391E-02 0.017922 0.113E-03 311.0945 23 -229.394349 0.633E-03 0.611327 0.396E-02 0.017861 0.117E-03 316.9339 24 -229.394281 0.610E-03 0.610779 0.383E-02 0.017855 0.112E-03 325.3420 25 -229.394115 0.608E-03 0.609279 0.397E-02 0.017841 0.108E-03 330.7381 26 -229.394095 0.592E-03 0.609549 0.385E-02 0.017829 0.108E-03 335.5400 27 -229.394144 0.571E-03 0.609576 0.370E-02 0.017843 0.105E-03 347.6848 28 -229.394293 0.570E-03 0.611036 0.386E-02 0.017853 0.101E-03 360.7634 29 -229.394182 0.561E-03 0.610196 0.382E-02 0.017839 0.985E-04 372.2411 30 -229.394296 0.554E-03 0.611152 0.381E-02 0.017853 0.961E-04 383.7901 31 -229.394387 0.544E-03 0.611560 0.371E-02 0.017870 0.947E-04 388.4949 32 -229.394299 0.547E-03 0.610910 0.376E-02 0.017858 0.928E-04 400.8810 33 -229.394270 0.531E-03 0.611113 0.365E-02 0.017843 0.912E-04 404.8657 34 -229.394430 0.553E-03 0.612432 0.387E-02 0.017861 0.912E-04 416.8749 35 -229.394411 0.537E-03 0.612221 0.376E-02 0.017860 0.886E-04 422.1569 36 -229.394390 0.522E-03 0.612366 0.359E-02 0.017849 0.876E-04 426.9363 37 -229.394317 0.513E-03 0.611934 0.351E-02 0.017836 0.862E-04 431.3110 38 -229.394335 0.500E-03 0.612024 0.342E-02 0.017839 0.840E-04 434.6544 39 -229.394364 0.487E-03 0.612487 0.336E-02 0.017839 0.818E-04 440.2638 40 -229.394384 0.475E-03 0.612472 0.328E-02 0.017845 0.800E-04 445.1691 41 -229.394542 0.484E-03 0.613552 0.333E-02 0.017869 0.807E-04 456.4943 42 -229.394624 0.480E-03 0.613818 0.326E-02 0.017889 0.812E-04 465.0658 43 -229.394483 0.489E-03 0.612828 0.333E-02 0.017869 0.817E-04 475.6713 44 -229.394520 0.479E-03 0.613083 0.327E-02 0.017874 0.800E-04 478.4874 45 -229.394616 0.465E-03 0.613925 0.321E-02 0.017884 0.773E-04 482.9457 46 -229.394628 0.455E-03 0.613880 0.313E-02 0.017888 0.757E-04 485.2306 47 -229.394630 0.440E-03 0.613829 0.301E-02 0.017890 0.741E-04 497.1515 48 -229.394611 0.431E-03 0.613619 0.295E-02 0.017889 0.725E-04 498.7579 49 -229.394429 0.460E-03 0.612521 0.310E-02 0.017858 0.774E-04 503.4250 50 -229.394643 0.486E-03 0.613935 0.325E-02 0.017891 0.807E-04 509.7954 51 -229.394548 0.485E-03 0.613182 0.327E-02 0.017878 0.802E-04 516.8502 52 -229.394480 0.481E-03 0.612957 0.321E-02 0.017863 0.801E-04 520.9265 53 -229.394465 0.472E-03 0.612991 0.315E-02 0.017857 0.788E-04 524.1747 54 -229.394348 0.478E-03 0.612226 0.319E-02 0.017838 0.796E-04 529.1977 55 -229.394279 0.475E-03 0.611465 0.321E-02 0.017836 0.779E-04 532.9836 56 -229.394241 0.468E-03 0.611291 0.316E-02 0.017828 0.769E-04 535.9093 58 -229.394193 0.454E-03 0.610992 0.306E-02 0.017820 0.749E-04 542.9461 60 -229.394344 0.453E-03 0.612214 0.308E-02 0.017838 0.738E-04 547.0595 61 -229.394410 0.434E-03 0.612666 0.293E-02 0.017848 0.715E-04 550.7738 62 -229.394448 0.428E-03 0.613037 0.290E-02 0.017851 0.705E-04 554.5191 63 -229.394369 0.429E-03 0.612531 0.290E-02 0.017839 0.704E-04 560.7816 65 -229.394285 0.420E-03 0.611902 0.285E-02 0.017828 0.687E-04 564.4913 67 -229.394263 0.406E-03 0.611665 0.276E-02 0.017826 0.667E-04 568.1186 68 -229.394210 0.403E-03 0.611261 0.275E-02 0.017819 0.661E-04 572.7294 69 -229.394243 0.399E-03 0.611392 0.271E-02 0.017826 0.655E-04 577.7425 70 -229.394265 0.394E-03 0.611682 0.268E-02 0.017825 0.645E-04 579.0389 71 -229.394284 0.389E-03 0.611786 0.265E-02 0.017830 0.638E-04 584.1315 72 -229.394329 0.386E-03 0.612088 0.263E-02 0.017837 0.633E-04 585.7178 73 -229.394334 0.381E-03 0.612225 0.260E-02 0.017835 0.624E-04 588.7387 74 -229.394260 0.383E-03 0.611748 0.261E-02 0.017823 0.627E-04 594.1909 75 -229.394248 0.369E-03 0.611482 0.249E-02 0.017827 0.609E-04 596.6620 76 -229.394247 0.364E-03 0.611380 0.246E-02 0.017829 0.601E-04 600.8479 77 -229.394262 0.360E-03 0.611409 0.243E-02 0.017834 0.595E-04 606.4532 78 -229.394234 0.356E-03 0.611239 0.241E-02 0.017829 0.590E-04 611.1304 79 -229.394218 0.352E-03 0.611117 0.238E-02 0.017827 0.582E-04 612.4000 80 -229.394220 0.348E-03 0.611033 0.235E-02 0.017830 0.576E-04 618.3512 81 -229.394155 0.341E-03 0.610550 0.227E-02 0.017820 0.572E-04 620.0931 82 -229.394153 0.337E-03 0.610510 0.224E-02 0.017820 0.565E-04 623.6605 83 -229.394152 0.333E-03 0.610557 0.221E-02 0.017818 0.558E-04 624.8650 84 -229.394197 0.332E-03 0.610899 0.221E-02 0.017824 0.555E-04 629.4219 85 -229.394216 0.328E-03 0.611016 0.219E-02 0.017826 0.549E-04 631.9796 86 -229.394183 0.326E-03 0.610732 0.218E-02 0.017822 0.543E-04 636.6230 87 -229.394173 0.323E-03 0.610628 0.216E-02 0.017822 0.537E-04 641.0084 89 -229.394137 0.316E-03 0.610312 0.213E-02 0.017818 0.526E-04 645.6919 91 -229.394082 0.309E-03 0.609891 0.211E-02 0.017811 0.512E-04 650.4886 92 -229.394035 0.310E-03 0.609576 0.211E-02 0.017804 0.511E-04 653.2426 93 -229.394028 0.306E-03 0.609542 0.209E-02 0.017802 0.506E-04 656.7844 94 -229.393944 0.315E-03 0.608970 0.214E-02 0.017789 0.517E-04 657.8865 95 -229.393921 0.312E-03 0.608931 0.212E-02 0.017783 0.515E-04 660.2567 96 -229.393884 0.311E-03 0.608658 0.212E-02 0.017779 0.512E-04 662.8831 97 -229.393834 0.312E-03 0.608247 0.213E-02 0.017773 0.510E-04 667.4688 98 -229.393857 0.308E-03 0.608297 0.210E-02 0.017779 0.503E-04 669.5443 100 -229.393849 0.302E-03 0.608199 0.206E-02 0.017780 0.496E-04 673.2371 101 -229.393866 0.300E-03 0.608241 0.204E-02 0.017783 0.492E-04 675.0571 103 -229.393912 0.296E-03 0.608543 0.201E-02 0.017791 0.486E-04 678.5121 104 -229.393913 0.293E-03 0.608558 0.199E-02 0.017791 0.482E-04 683.0950 105 -229.393960 0.294E-03 0.608863 0.199E-02 0.017798 0.482E-04 687.3974 107 -229.393970 0.289E-03 0.608917 0.196E-02 0.017801 0.474E-04 690.0307 109 -229.393928 0.279E-03 0.608461 0.188E-02 0.017798 0.463E-04 692.0796 110 -229.393896 0.278E-03 0.608274 0.187E-02 0.017793 0.462E-04 694.7795 111 -229.393906 0.276E-03 0.608402 0.186E-02 0.017793 0.458E-04 698.7737 112 -229.393932 0.275E-03 0.608568 0.185E-02 0.017797 0.455E-04 700.4492 113 -229.393915 0.273E-03 0.608511 0.183E-02 0.017793 0.452E-04 703.4501 114 -229.393862 0.275E-03 0.608162 0.185E-02 0.017785 0.457E-04 707.5082 115 -229.393922 0.280E-03 0.608606 0.189E-02 0.017793 0.461E-04 709.7770 117 -229.393942 0.276E-03 0.608695 0.186E-02 0.017797 0.454E-04 711.3224 118 -229.393938 0.273E-03 0.608696 0.184E-02 0.017795 0.451E-04 713.8710 120 -229.393987 0.271E-03 0.609097 0.185E-02 0.017801 0.446E-04 719.4751 122 -229.393987 0.267E-03 0.609138 0.182E-02 0.017799 0.439E-04 722.5735 123 -229.394003 0.265E-03 0.609313 0.181E-02 0.017800 0.435E-04 727.1687 124 -229.393997 0.263E-03 0.609308 0.180E-02 0.017798 0.432E-04 731.4603 125 -229.393986 0.261E-03 0.609324 0.178E-02 0.017794 0.431E-04 735.2581 126 -229.393974 0.260E-03 0.609280 0.177E-02 0.017791 0.428E-04 739.5134 127 -229.393977 0.257E-03 0.609275 0.175E-02 0.017793 0.425E-04 740.9431 128 -229.393967 0.256E-03 0.609186 0.174E-02 0.017791 0.422E-04 744.6543 129 -229.394022 0.260E-03 0.609485 0.175E-02 0.017802 0.431E-04 746.0624 131 -229.393987 0.258E-03 0.609245 0.174E-02 0.017796 0.426E-04 750.1694 133 -229.394007 0.255E-03 0.609475 0.173E-02 0.017797 0.420E-04 751.2859 134 -229.393990 0.253E-03 0.609387 0.172E-02 0.017794 0.418E-04 754.5351 135 -229.393972 0.252E-03 0.609274 0.171E-02 0.017790 0.417E-04 756.2195 136 -229.393943 0.252E-03 0.609086 0.171E-02 0.017786 0.416E-04 759.0824 137 -229.393923 0.251E-03 0.608974 0.170E-02 0.017782 0.415E-04 763.4983 138 -229.393918 0.249E-03 0.608971 0.169E-02 0.017780 0.412E-04 766.5251 139 -229.393900 0.248E-03 0.608814 0.168E-02 0.017779 0.409E-04 768.4533 140 -229.393977 0.244E-03 0.609330 0.163E-02 0.017790 0.408E-04 769.5442 141 -229.393968 0.243E-03 0.609247 0.162E-02 0.017789 0.406E-04 771.3378 142 -229.393935 0.243E-03 0.609017 0.163E-02 0.017784 0.406E-04 775.0732 143 -229.393911 0.243E-03 0.608837 0.163E-02 0.017781 0.404E-04 778.5725 144 -229.393906 0.241E-03 0.608751 0.162E-02 0.017781 0.401E-04 779.9862 145 -229.393895 0.240E-03 0.608662 0.161E-02 0.017781 0.399E-04 782.1637 147 -229.393871 0.237E-03 0.608532 0.159E-02 0.017776 0.395E-04 787.2879 148 -229.393894 0.237E-03 0.608665 0.159E-02 0.017780 0.394E-04 789.4804 149 -229.393881 0.236E-03 0.608607 0.158E-02 0.017777 0.393E-04 793.1215 151 -229.393868 0.232E-03 0.608579 0.155E-02 0.017774 0.388E-04 796.9792 152 -229.393885 0.231E-03 0.608746 0.155E-02 0.017776 0.386E-04 800.4185 153 -229.393892 0.229E-03 0.608901 0.154E-02 0.017774 0.384E-04 805.0900 154 -229.393894 0.228E-03 0.608911 0.153E-02 0.017775 0.381E-04 808.2258 155 -229.393900 0.227E-03 0.608912 0.152E-02 0.017777 0.379E-04 813.2394 156 -229.393888 0.225E-03 0.608835 0.151E-02 0.017775 0.377E-04 814.4690 157 -229.393872 0.225E-03 0.608723 0.151E-02 0.017773 0.376E-04 816.7600 158 -229.393911 0.227E-03 0.609015 0.153E-02 0.017778 0.377E-04 819.1058 159 -229.393896 0.223E-03 0.608881 0.149E-02 0.017776 0.370E-04 821.6051 160 -229.393874 0.222E-03 0.608783 0.149E-02 0.017772 0.371E-04 825.3027 162 -229.393891 0.220E-03 0.608953 0.148E-02 0.017774 0.367E-04 827.0654 163 -229.393891 0.219E-03 0.608993 0.147E-02 0.017772 0.364E-04 830.9676 165 -229.393865 0.217E-03 0.608825 0.146E-02 0.017768 0.362E-04 834.3434 167 -229.393815 0.218E-03 0.608514 0.145E-02 0.017760 0.362E-04 836.4847 168 -229.393817 0.216E-03 0.608555 0.145E-02 0.017759 0.360E-04 838.9692 169 -229.393820 0.215E-03 0.608654 0.144E-02 0.017759 0.358E-04 843.3230 170 -229.393817 0.214E-03 0.608619 0.143E-02 0.017759 0.356E-04 848.3692 172 -229.393830 0.213E-03 0.608723 0.142E-02 0.017761 0.354E-04 853.3239 174 -229.393876 0.215E-03 0.608986 0.142E-02 0.017769 0.359E-04 856.7112 175 -229.393875 0.214E-03 0.609002 0.142E-02 0.017769 0.357E-04 860.5976 176 -229.393884 0.213E-03 0.609048 0.141E-02 0.017770 0.355E-04 862.9591 177 -229.393869 0.212E-03 0.608953 0.140E-02 0.017768 0.354E-04 864.9716 179 -229.393922 0.214E-03 0.609219 0.141E-02 0.017778 0.360E-04 866.9524 181 -229.393877 0.211E-03 0.608884 0.139E-02 0.017773 0.353E-04 870.9738 182 -229.393865 0.210E-03 0.608819 0.139E-02 0.017770 0.352E-04 874.7154 184 -229.393866 0.208E-03 0.608790 0.137E-02 0.017772 0.349E-04 876.0638 186 -229.393889 0.209E-03 0.608913 0.138E-02 0.017776 0.349E-04 879.7079 188 -229.393919 0.209E-03 0.609051 0.138E-02 0.017782 0.351E-04 882.6545 189 -229.393918 0.208E-03 0.609042 0.137E-02 0.017782 0.349E-04 884.7994 190 -229.393880 0.211E-03 0.608769 0.138E-02 0.017776 0.354E-04 888.6468 191 -229.393877 0.210E-03 0.608745 0.138E-02 0.017776 0.352E-04 890.2803 192 -229.393865 0.209E-03 0.608663 0.137E-02 0.017774 0.351E-04 892.9740 193 -229.393889 0.209E-03 0.608805 0.137E-02 0.017778 0.351E-04 894.8225 194 -229.393872 0.209E-03 0.608693 0.137E-02 0.017775 0.350E-04 898.4582 195 -229.393871 0.208E-03 0.608699 0.136E-02 0.017775 0.349E-04 899.9409 196 -229.393852 0.208E-03 0.608555 0.136E-02 0.017773 0.348E-04 900.9985 197 -229.393846 0.207E-03 0.608542 0.136E-02 0.017771 0.346E-04 903.9223 198 -229.393827 0.207E-03 0.608383 0.136E-02 0.017769 0.345E-04 906.8512 201 -229.393773 0.203E-03 0.607967 0.133E-02 0.017761 0.339E-04 909.0552 202 -229.393763 0.202E-03 0.607885 0.132E-02 0.017761 0.338E-04 911.2464 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.776051050538869E-002 ------- .. >>>>> [ RES MEM : 8.982277 GB ] [ VIRT MEM : 21.366428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1498.453367 s ] [ CPU TIME: 188427.782113 s ] <<<<< .. * Number of generators 655360 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.573360 GB ] [ VIRT MEM : 14.039463 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1498.946641 s ] [ CPU TIME: 188449.065144 s ] <<<<< .. * Number of selectors 655360 * pt2_n_tasks_max 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8668247467557043 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.29228661 # PT2 -0.10147642 0.00020215 # rPT2 -0.09970560 0.00019862 # # E+PT2 -229.39376304 0.00020215 # E+rPT2 -229.39199221 0.00019862 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 4.669984326539702E-003 E = -229.292286613254 Variance = 0.607885208272733 +/- 1.324754228508001E-003 PT norm = 0.133268565331021 +/- 1.267093092022281E-004 PT2 = -0.101476422874605 +/- 2.021508294236425E-004 rPT2 = -9.970560050931357E-002 +/- 1.986231803425548E-004 E+PT2 = -229.393763036129 +/- 2.021508294236425E-004 E+rPT2 = -229.391992213764 +/- 1.986231803425548E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.089113964812 Vee = 238.609108823682 Vecp = 0.000000000000000E+000 T = 229.079488764669 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1091 -229.40800350 -0.1206 -229.41332166 -0.1410 -229.41002331 -0.1727 -229.41039309 -0.2165 -229.40989756 -0.2667 -229.40952652 -0.3199 -229.40896832 =========== =================== * Number of unique alpha determinants 97260 * Number of unique beta determinants 97240 * Saved determinants 1310720 .. >>>>> [ RES MEM : 2.702080 GB ] [ VIRT MEM : 14.249588 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1515.970866 s ] [ CPU TIME: 189716.122573 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1310720 * Number of threads for diagonalization 128 * Memory(Gb) 2.346592385321856 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.2922866133 0.004670 0.210E-02 1 -229.3019660243 0.005213 0.910E-04 2 -229.3021433855 0.005163 0.791E-05 3 -229.3021671715 0.005200 0.133E-05 4 -229.3021707754 0.005196 0.174E-06 5 -229.3021712682 0.005192 0.246E-07 6 -229.3021713358 0.005193 0.333E-08 7 -229.3021713452 0.005193 0.435E-09 8 -229.3021713465 0.005193 0.570E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.172665 GB ] [ VIRT MEM : 16.234329 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1584.884616 s ] [ CPU TIME: 198451.505824 s ] <<<<< .. .. >>>>> [ RES MEM : 2.961693 GB ] [ VIRT MEM : 14.515568 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1585.013407 s ] [ CPU TIME: 198467.989695 s ] <<<<< .. * Energy of state 1 -229.3021713464971 * S^2 of state 1 0.5192763961057133E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.942181 GB ] [ VIRT MEM : 14.511890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1592.774844 s ] [ CPU TIME: 198600.521045 s ] <<<<< .. * Number of generators 1310720 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.640560 GB ] [ VIRT MEM : 14.171692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1593.387215 s ] [ CPU TIME: 198672.269638 s ] <<<<< .. * Number of selectors 1310720 * pt2_n_tasks_max 132 * PT2 Energy denominator -229.3021713464971 .. >>>>> [ RES MEM : 2.842510 GB ] [ VIRT MEM : 14.399292 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1593.750205 s ] [ CPU TIME: 198718.732523 s ] <<<<< .. * Number of generators 1310720 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.852299 GB ] [ VIRT MEM : 14.410038 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1593.772046 s ] [ CPU TIME: 198721.528417 s ] <<<<< .. * Number of selectors 1310720 * pt2_n_tasks_max 132 * Number of tasks 1528269 * Number of fragmented tasks 15959 * Number of threads for PT2 128 * Memory (Gb) 25.15940161943436 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -229.396030 0.214E-02 0.576523 0.142E-01 0.015956 0.367E-03 416.8260 4 -229.396305 0.147E-02 0.577997 0.971E-02 0.016012 0.253E-03 517.0475 5 -229.396039 0.116E-02 0.578323 0.742E-02 0.015911 0.222E-03 604.1177 6 -229.396452 0.104E-02 0.581162 0.676E-02 0.015966 0.190E-03 700.4671 7 -229.395471 0.133E-02 0.573756 0.954E-02 0.015843 0.198E-03 778.4866 8 -229.395607 0.114E-02 0.573806 0.818E-02 0.015887 0.172E-03 869.0070 9 -229.394705 0.137E-02 0.567164 0.995E-02 0.015764 0.198E-03 948.0345 10 -229.393983 0.143E-02 0.561861 0.105E-01 0.015669 0.201E-03 963.1258 11 -229.394127 0.129E-02 0.562824 0.938E-02 0.015695 0.184E-03 987.6063 12 -229.394017 0.118E-02 0.562189 0.856E-02 0.015680 0.168E-03 1052.0659 13 -229.394020 0.109E-02 0.562624 0.787E-02 0.015666 0.155E-03 1074.0332 14 -229.393984 0.100E-02 0.561655 0.734E-02 0.015681 0.144E-03 1135.1779 15 -229.393759 0.957E-03 0.560696 0.691E-02 0.015631 0.141E-03 1178.6602 16 -229.393588 0.911E-03 0.559138 0.665E-02 0.015615 0.133E-03 1184.5361 17 -229.393358 0.885E-03 0.557155 0.648E-02 0.015592 0.128E-03 1213.3748 18 -229.393343 0.833E-03 0.557774 0.614E-02 0.015574 0.122E-03 1250.7067 19 -229.393521 0.813E-03 0.559516 0.613E-02 0.015591 0.117E-03 1312.7988 20 -229.393411 0.779E-03 0.558498 0.590E-02 0.015581 0.112E-03 1377.9052 21 -229.393310 0.747E-03 0.558374 0.561E-02 0.015552 0.110E-03 1388.7353 22 -229.393281 0.720E-03 0.557993 0.538E-02 0.015552 0.107E-03 1420.4936 23 -229.393154 0.699E-03 0.557192 0.520E-02 0.015532 0.104E-03 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0.142E-02 0.015692 0.339E-04 3944.0840 223 -229.394310 0.208E-03 0.565669 0.142E-02 0.015691 0.338E-04 3946.7151 224 -229.394319 0.207E-03 0.565724 0.141E-02 0.015693 0.337E-04 3958.8812 226 -229.394306 0.204E-03 0.565761 0.139E-02 0.015688 0.332E-04 3967.3254 227 -229.394286 0.204E-03 0.565644 0.139E-02 0.015684 0.332E-04 3974.9716 228 -229.394289 0.203E-03 0.565701 0.138E-02 0.015684 0.330E-04 3988.1238 229 -229.394285 0.202E-03 0.565665 0.138E-02 0.015683 0.329E-04 3998.9792 230 -229.394269 0.202E-03 0.565562 0.137E-02 0.015681 0.329E-04 4006.8123 231 -229.394276 0.201E-03 0.565601 0.137E-02 0.015682 0.328E-04 4016.6747 232 -229.394260 0.201E-03 0.565491 0.137E-02 0.015680 0.327E-04 4029.3785 234 -229.394272 0.201E-03 0.565586 0.137E-02 0.015681 0.327E-04 4038.5053 235 -229.394270 0.200E-03 0.565554 0.136E-02 0.015681 0.325E-04 4046.1352 236 -229.394270 0.199E-03 0.565536 0.135E-02 0.015681 0.324E-04 4048.7106 237 -229.394277 0.199E-03 0.565578 0.135E-02 0.015683 0.323E-04 4053.6291 239 -229.394300 0.198E-03 0.565754 0.134E-02 0.015685 0.321E-04 4058.2952 240 -229.394295 0.197E-03 0.565707 0.134E-02 0.015685 0.319E-04 4060.7048 241 -229.394284 0.196E-03 0.565632 0.134E-02 0.015683 0.319E-04 4067.8154 242 -229.394295 0.196E-03 0.565700 0.133E-02 0.015685 0.318E-04 4074.6741 243 -229.394312 0.195E-03 0.565889 0.132E-02 0.015686 0.317E-04 4076.0292 244 -229.394324 0.194E-03 0.565940 0.131E-02 0.015689 0.317E-04 4089.4520 245 -229.394331 0.194E-03 0.566024 0.131E-02 0.015689 0.315E-04 4096.6639 247 -229.394291 0.194E-03 0.565769 0.131E-02 0.015683 0.316E-04 4103.6242 248 -229.394308 0.194E-03 0.565875 0.131E-02 0.015685 0.316E-04 4113.1245 250 -229.394318 0.193E-03 0.565945 0.130E-02 0.015687 0.316E-04 4119.9916 251 -229.394328 0.193E-03 0.565987 0.130E-02 0.015689 0.315E-04 4133.0857 252 -229.394349 0.193E-03 0.566100 0.130E-02 0.015693 0.317E-04 4135.8140 253 -229.394343 0.192E-03 0.566044 0.129E-02 0.015693 0.315E-04 4143.2655 254 -229.394322 0.189E-03 0.565907 0.127E-02 0.015689 0.311E-04 4147.8668 255 -229.394324 0.188E-03 0.565921 0.126E-02 0.015690 0.310E-04 4157.3315 256 -229.394323 0.188E-03 0.565897 0.126E-02 0.015690 0.309E-04 4162.2062 257 -229.394311 0.187E-03 0.565792 0.126E-02 0.015688 0.308E-04 4171.2601 258 -229.394304 0.187E-03 0.565739 0.125E-02 0.015687 0.307E-04 4184.0238 259 -229.394335 0.189E-03 0.565940 0.127E-02 0.015692 0.310E-04 4191.6811 260 -229.394357 0.189E-03 0.566052 0.127E-02 0.015697 0.312E-04 4202.7069 262 -229.394331 0.189E-03 0.565898 0.126E-02 0.015692 0.311E-04 4205.8235 263 -229.394310 0.189E-03 0.565754 0.127E-02 0.015689 0.312E-04 4216.7826 264 -229.394308 0.189E-03 0.565734 0.126E-02 0.015689 0.310E-04 4228.4271 265 -229.394307 0.188E-03 0.565717 0.126E-02 0.015689 0.309E-04 4230.9209 266 -229.394310 0.187E-03 0.565734 0.125E-02 0.015690 0.308E-04 4242.9355 267 -229.394306 0.186E-03 0.565685 0.125E-02 0.015690 0.307E-04 4249.9954 268 -229.394301 0.186E-03 0.565635 0.124E-02 0.015689 0.306E-04 4254.7460 269 -229.394299 0.185E-03 0.565651 0.124E-02 0.015688 0.305E-04 4258.3782 270 -229.394298 0.184E-03 0.565637 0.123E-02 0.015688 0.304E-04 4266.8837 271 -229.394291 0.184E-03 0.565566 0.123E-02 0.015688 0.302E-04 4276.6520 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.568757033737520E-002 ------- .. >>>>> [ RES MEM : 3.133598 GB ] [ VIRT MEM : 14.700340 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5880.615039 s ] [ CPU TIME: 745152.325128 s ] <<<<< .. * Number of generators 1310720 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.084747 GB ] [ VIRT MEM : 14.646622 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5880.681258 s ] [ CPU TIME: 745160.803581 s ] <<<<< .. * Number of selectors 1310720 * pt2_n_tasks_max 132 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8789991776632934 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.30217135 # PT2 -0.09211966 0.00018350 # rPT2 -0.09069685 0.00018067 # # E+PT2 -229.39429101 0.00018350 # E+rPT2 -229.39286819 0.00018067 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 5.192763961057133E-003 E = -229.302171346497 Variance = 0.565566038562922 +/- 1.228211307266611E-003 PT norm = 0.125250031286923 +/- 1.205201141638831E-004 PT2 = -9.211965929048116E-002 +/- 1.835008455737573E-004 rPT2 = -9.069684613732380E-002 +/- 1.806666251835738E-004 E+PT2 = -229.394291005788 +/- 1.835008455737573E-004 E+rPT2 = -229.392868192634 +/- 1.806666251835738E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.095142898483 Vee = 238.584342946524 Vecp = 0.000000000000000E+000 T = 229.100398842255 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0997 -229.40168723 -0.1091 -229.40474792 -0.1206 -229.40932700 -0.1410 -229.40878704 -0.1727 -229.40961739 -0.2165 -229.40948274 -0.2667 -229.40927767 =========== =================== * Number of unique alpha determinants 155992 * Number of unique beta determinants 155997 * Saved determinants 2621440 .. >>>>> [ RES MEM : 2.887894 GB ] [ VIRT MEM : 14.768143 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5919.370645 s ] [ CPU TIME: 748172.367514 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2621440 * Number of threads for diagonalization 128 * Memory(Gb) 4.490836523473263 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.3021713465 0.005193 0.196E-02 1 -229.3116276161 0.005470 0.202E-03 2 -229.3118258346 0.005408 0.100E-04 3 -229.3118549160 0.005406 0.132E-05 4 -229.3118588507 0.005399 0.208E-06 5 -229.3118594591 0.005393 0.335E-07 6 -229.3118595526 0.005393 0.513E-08 7 -229.3118595675 0.005393 0.776E-09 8 -229.3118595698 0.005393 0.107E-09 9 -229.3118595701 0.005393 0.148E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.700565 GB ] [ VIRT MEM : 18.495453 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6107.726539 s ] [ CPU TIME: 771854.490933 s ] <<<<< .. .. >>>>> [ RES MEM : 3.083332 GB ] [ VIRT MEM : 14.972000 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6107.982840 s ] [ CPU TIME: 771873.001397 s ] <<<<< .. * Energy of state 1 -229.3118595700922 * S^2 of state 1 0.5392628805997772E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.852695 GB ] [ VIRT MEM : 14.735630 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6124.421891 s ] [ CPU TIME: 772089.214746 s ] <<<<< .. * Number of generators 2621435 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.962723 GB ] [ VIRT MEM : 14.841736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6125.316211 s ] [ CPU TIME: 772189.177014 s ] <<<<< .. * Number of selectors 2621435 * pt2_n_tasks_max 263 * PT2 Energy denominator -229.3118595700922 .. >>>>> [ RES MEM : 3.352173 GB ] [ VIRT MEM : 15.259548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6126.005799 s ] [ CPU TIME: 772277.445631 s ] <<<<< .. * Number of generators 2621435 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.371487 GB ] [ VIRT MEM : 15.281036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6126.042516 s ] [ CPU TIME: 772282.145275 s ] <<<<< .. * Number of selectors 2621435 * pt2_n_tasks_max 263 * Number of tasks 2982933 * Number of fragmented tasks 16377 * Number of threads for PT2 128 * Memory (Gb) 32.34714178908617 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -229.398181 0.289E-02 0.550472 0.162E-01 0.014124 0.489E-03 1261.9205 4 -229.396588 0.261E-02 0.537025 0.183E-01 0.013944 0.386E-03 1562.6646 5 -229.394817 0.273E-02 0.523453 0.200E-01 0.013707 0.386E-03 1845.0191 6 -229.395744 0.241E-02 0.528248 0.169E-01 0.013882 0.362E-03 2128.9853 7 -229.395833 0.202E-02 0.529050 0.142E-01 0.013891 0.301E-03 2351.3479 8 -229.396429 0.184E-02 0.533712 0.131E-01 0.013963 0.269E-03 2622.6089 9 -229.397325 0.185E-02 0.538820 0.127E-01 0.014123 0.285E-03 2862.1293 10 -229.396782 0.173E-02 0.535685 0.117E-01 0.014031 0.269E-03 2911.7645 11 -229.396949 0.157E-02 0.535112 0.106E-01 0.014101 0.253E-03 2984.7130 12 -229.397205 0.146E-02 0.537320 0.989E-02 0.014128 0.233E-03 3183.4773 13 -229.397278 0.134E-02 0.538475 0.916E-02 0.014126 0.214E-03 3245.3328 14 -229.397152 0.125E-02 0.538728 0.847E-02 0.014083 0.203E-03 3418.6057 15 -229.397407 0.118E-02 0.540695 0.805E-02 0.014115 0.191E-03 3549.6538 16 -229.397570 0.112E-02 0.541558 0.757E-02 0.014146 0.181E-03 3565.6396 17 -229.397651 0.106E-02 0.542308 0.722E-02 0.014157 0.171E-03 3611.3692 18 -229.397339 0.105E-02 0.539712 0.729E-02 0.014121 0.166E-03 3740.5460 19 -229.397234 0.995E-03 0.538765 0.696E-02 0.014109 0.157E-03 3927.0653 20 -229.397071 0.967E-03 0.538015 0.670E-02 0.014073 0.155E-03 4109.1674 21 -229.397005 0.922E-03 0.537218 0.642E-02 0.014071 0.147E-03 4137.1665 22 -229.396802 0.902E-03 0.535445 0.638E-02 0.014049 0.142E-03 4191.9407 23 -229.396669 0.873E-03 0.534265 0.620E-02 0.014036 0.137E-03 4233.8375 24 -229.396671 0.835E-03 0.534409 0.594E-02 0.014032 0.131E-03 4330.6131 25 -229.396659 0.801E-03 0.533880 0.572E-02 0.014041 0.126E-03 4392.0693 26 -229.396344 0.832E-03 0.531945 0.583E-02 0.013988 0.132E-03 4432.2201 27 -229.396309 0.801E-03 0.531476 0.562E-02 0.013988 0.127E-03 4608.3601 28 -229.396328 0.772E-03 0.531569 0.542E-02 0.013992 0.123E-03 4761.3248 29 -229.396368 0.746E-03 0.531931 0.522E-02 0.013995 0.119E-03 4906.4838 30 -229.396499 0.732E-03 0.532766 0.511E-02 0.014016 0.117E-03 5056.3621 31 -229.396302 0.735E-03 0.531803 0.503E-02 0.013978 0.120E-03 5103.5264 32 -229.396376 0.716E-03 0.532311 0.490E-02 0.013989 0.117E-03 5239.1859 33 -229.396427 0.691E-03 0.532289 0.473E-02 0.014005 0.114E-03 5302.4361 34 -229.396285 0.686E-03 0.531260 0.471E-02 0.013986 0.112E-03 5457.0526 35 -229.396341 0.662E-03 0.531691 0.453E-02 0.013993 0.108E-03 5506.3020 36 -229.396140 0.674E-03 0.530237 0.464E-02 0.013965 0.109E-03 5585.7962 37 -229.396141 0.656E-03 0.530030 0.451E-02 0.013970 0.106E-03 5632.0274 38 -229.396205 0.642E-03 0.530675 0.444E-02 0.013975 0.104E-03 5661.8796 39 -229.396193 0.625E-03 0.530584 0.433E-02 0.013972 0.101E-03 5711.1751 40 -229.396417 0.650E-03 0.532030 0.446E-02 0.014008 0.105E-03 5769.1779 41 -229.396337 0.639E-03 0.531182 0.443E-02 0.014004 0.102E-03 5883.4079 42 -229.396227 0.632E-03 0.530390 0.442E-02 0.013988 0.998E-04 6004.8350 43 -229.396255 0.618E-03 0.530894 0.434E-02 0.013984 0.975E-04 6135.7419 44 -229.396180 0.608E-03 0.530498 0.426E-02 0.013970 0.964E-04 6172.2515 45 -229.396142 0.591E-03 0.529984 0.418E-02 0.013971 0.938E-04 6234.4566 46 -229.396169 0.579E-03 0.530454 0.412E-02 0.013968 0.917E-04 6264.1879 47 -229.396372 0.603E-03 0.531638 0.420E-02 0.014004 0.969E-04 6380.2482 48 -229.396410 0.592E-03 0.531842 0.412E-02 0.014011 0.951E-04 6434.0711 49 -229.396352 0.582E-03 0.531468 0.405E-02 0.014003 0.934E-04 6470.3638 50 -229.396266 0.577E-03 0.530928 0.400E-02 0.013989 0.928E-04 6526.1891 51 -229.396203 0.569E-03 0.530425 0.396E-02 0.013981 0.913E-04 6568.7707 52 -229.396285 0.564E-03 0.531272 0.397E-02 0.013987 0.897E-04 6609.7470 53 -229.396191 0.561E-03 0.530887 0.391E-02 0.013967 0.902E-04 6643.3555 54 -229.396247 0.553E-03 0.531200 0.385E-02 0.013977 0.891E-04 6695.0829 55 -229.396393 0.582E-03 0.531651 0.392E-02 0.014013 0.970E-04 6740.3386 56 -229.396376 0.572E-03 0.531594 0.385E-02 0.014008 0.953E-04 6764.6178 57 -229.396347 0.562E-03 0.531446 0.378E-02 0.014002 0.938E-04 6775.9310 58 -229.396170 0.580E-03 0.530244 0.391E-02 0.013975 0.960E-04 6828.6773 59 -229.396188 0.571E-03 0.530145 0.384E-02 0.013984 0.947E-04 6848.4466 60 -229.396161 0.562E-03 0.530096 0.378E-02 0.013977 0.933E-04 6878.2356 61 -229.396164 0.552E-03 0.530189 0.372E-02 0.013975 0.918E-04 6923.0448 62 -229.396189 0.540E-03 0.530498 0.364E-02 0.013976 0.896E-04 6960.2146 63 -229.396281 0.539E-03 0.531155 0.364E-02 0.013989 0.892E-04 7034.9861 64 -229.396171 0.542E-03 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0.013962 0.295E-04 13434.1838 433 -229.396079 0.180E-03 0.529718 0.117E-02 0.013962 0.295E-04 13439.6328 434 -229.396073 0.180E-03 0.529699 0.117E-02 0.013960 0.295E-04 13441.8604 435 -229.396064 0.180E-03 0.529651 0.117E-02 0.013959 0.294E-04 13449.6586 437 -229.396061 0.179E-03 0.529629 0.116E-02 0.013958 0.293E-04 13461.7825 438 -229.396062 0.179E-03 0.529642 0.116E-02 0.013958 0.292E-04 13468.4519 439 -229.396042 0.178E-03 0.529514 0.116E-02 0.013955 0.292E-04 13482.5685 440 -229.396027 0.179E-03 0.529415 0.116E-02 0.013953 0.293E-04 13501.0374 441 -229.396037 0.178E-03 0.529476 0.116E-02 0.013954 0.292E-04 13511.8607 442 -229.396047 0.178E-03 0.529553 0.116E-02 0.013956 0.292E-04 13538.0969 444 -229.396034 0.178E-03 0.529466 0.116E-02 0.013954 0.291E-04 13542.9854 445 -229.396022 0.178E-03 0.529380 0.116E-02 0.013952 0.291E-04 13550.8105 446 -229.396016 0.178E-03 0.529351 0.115E-02 0.013951 0.291E-04 13562.7318 448 -229.396025 0.177E-03 0.529415 0.115E-02 0.013952 0.290E-04 13563.8335 449 -229.396014 0.177E-03 0.529344 0.115E-02 0.013950 0.290E-04 13569.0770 450 -229.396012 0.177E-03 0.529339 0.115E-02 0.013950 0.289E-04 13576.7564 451 -229.396004 0.177E-03 0.529293 0.115E-02 0.013948 0.289E-04 13579.3375 452 -229.396010 0.176E-03 0.529326 0.115E-02 0.013950 0.289E-04 13601.2229 453 -229.396014 0.176E-03 0.529366 0.114E-02 0.013950 0.288E-04 13612.3069 454 -229.396028 0.176E-03 0.529465 0.115E-02 0.013952 0.288E-04 13626.1887 455 -229.396032 0.176E-03 0.529503 0.114E-02 0.013952 0.287E-04 13641.2210 456 -229.396029 0.175E-03 0.529493 0.114E-02 0.013951 0.287E-04 13655.1435 457 -229.396023 0.175E-03 0.529456 0.114E-02 0.013950 0.286E-04 13660.6885 459 -229.396012 0.175E-03 0.529380 0.114E-02 0.013949 0.285E-04 13674.2172 460 -229.396012 0.174E-03 0.529376 0.113E-02 0.013949 0.285E-04 13679.8558 461 -229.396005 0.174E-03 0.529336 0.113E-02 0.013948 0.284E-04 13685.6768 462 -229.396006 0.174E-03 0.529352 0.113E-02 0.013948 0.284E-04 13701.9378 463 -229.396005 0.173E-03 0.529333 0.113E-02 0.013948 0.283E-04 13712.7602 465 -229.396020 0.173E-03 0.529404 0.113E-02 0.013951 0.284E-04 13714.7155 466 -229.396032 0.173E-03 0.529486 0.113E-02 0.013952 0.284E-04 13722.8948 467 -229.396022 0.171E-03 0.529400 0.111E-02 0.013951 0.280E-04 13736.6773 468 -229.396022 0.171E-03 0.529391 0.111E-02 0.013952 0.279E-04 13744.4059 469 -229.396031 0.171E-03 0.529428 0.111E-02 0.013953 0.279E-04 13746.7072 471 -229.396017 0.170E-03 0.529320 0.111E-02 0.013951 0.279E-04 13748.5829 472 -229.396006 0.170E-03 0.529256 0.111E-02 0.013950 0.279E-04 13759.4407 473 -229.396015 0.170E-03 0.529307 0.111E-02 0.013951 0.278E-04 13775.6827 474 -229.396023 0.170E-03 0.529358 0.111E-02 0.013953 0.278E-04 13788.9944 475 -229.396019 0.170E-03 0.529329 0.110E-02 0.013952 0.278E-04 13801.6486 476 -229.396015 0.169E-03 0.529302 0.110E-02 0.013951 0.277E-04 13809.4014 477 -229.396014 0.169E-03 0.529308 0.110E-02 0.013951 0.277E-04 13815.1809 479 -229.396002 0.169E-03 0.529232 0.110E-02 0.013949 0.276E-04 13828.2581 480 -229.395993 0.169E-03 0.529171 0.110E-02 0.013948 0.276E-04 13834.8971 481 -229.396006 0.169E-03 0.529235 0.110E-02 0.013950 0.276E-04 13849.2653 482 -229.396015 0.169E-03 0.529306 0.110E-02 0.013951 0.276E-04 13861.3636 483 -229.396014 0.168E-03 0.529298 0.109E-02 0.013951 0.275E-04 13872.2805 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.395111334363083E-002 ------- .. >>>>> [ RES MEM : 4.328022 GB ] [ VIRT MEM : 16.072678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20015.726406 s ] [ CPU TIME: 2544630.638820 s ] <<<<< .. * Number of generators 2621435 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.277889 GB ] [ VIRT MEM : 16.021893 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20015.795503 s ] [ CPU TIME: 2544639.482246 s ] <<<<< .. * Number of selectors 2621435 * pt2_n_tasks_max 263 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8895653656248559 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.31185957 # PT2 -0.08415432 0.00016823 # rPT2 -0.08299642 0.00016592 # # E+PT2 -229.39601389 0.00016823 # E+rPT2 -229.39485599 0.00016592 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 5.392628805997772E-003 E = -229.311859570092 Variance = 0.529298057188465 +/- 1.093984820178418E-003 PT norm = 0.118114831175559 +/- 1.165248730690369E-004 PT2 = -8.415431505881001E-002 +/- 1.682348684613090E-004 rPT2 = -8.299642256055187E-002 +/- 1.659200983630595E-004 E+PT2 = -229.396013885151 +/- 1.682348684613090E-004 E+rPT2 = -229.394855992653 +/- 1.659200983630595E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.102260083588 Vee = 238.560991846311 Vecp = 0.000000000000000E+000 T = 229.121178903977 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0907 -229.41628083 -0.0997 -229.40866824 -0.1091 -229.40777202 -0.1206 -229.40981945 -0.1410 -229.40921616 -0.1727 -229.40972584 -0.2165 -229.40957378 =========== =================== * Number of unique alpha determinants 253706 * Number of unique beta determinants 253717 * Saved determinants 5242880 .. >>>>> [ RES MEM : 4.221096 GB ] [ VIRT MEM : 16.536903 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20105.764297 s ] [ CPU TIME: 2552551.480939 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 128 * Memory(Gb) 8.675637356936932 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.3118595701 0.005393 0.191E-02 1 -229.3214769888 0.005488 0.190E-03 2 -229.3216666351 0.005410 0.909E-05 3 -229.3216936445 0.005415 0.130E-05 4 -229.3216975114 0.005411 0.197E-06 5 -229.3216981022 0.005403 0.296E-07 6 -229.3216981878 0.005400 0.463E-08 7 -229.3216982014 0.005400 0.729E-09 8 -229.3216982037 0.005400 0.122E-09 9 -229.3216982040 0.005400 0.195E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 9.786819 GB ] [ VIRT MEM : 23.954899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20651.099101 s ] [ CPU TIME: 2620233.726726 s ] <<<<< .. .. >>>>> [ RES MEM : 4.552399 GB ] [ VIRT MEM : 16.908009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20651.591867 s ] [ CPU TIME: 2620246.005988 s ] <<<<< .. * Energy of state 1 -229.3216982040257 * S^2 of state 1 0.5400212085653457E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.109459 GB ] [ VIRT MEM : 16.435310 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20681.927949 s ] [ CPU TIME: 2620557.468383 s ] <<<<< .. * Number of generators 5242873 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.317005 GB ] [ VIRT MEM : 16.661884 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20683.606274 s ] [ CPU TIME: 2620705.748895 s ] <<<<< .. * Number of selectors 5242873 * pt2_n_tasks_max 525 * PT2 Energy denominator -229.3216982040257 .. >>>>> [ RES MEM : 5.095818 GB ] [ VIRT MEM : 17.498638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20685.389384 s ] [ CPU TIME: 2620922.711028 s ] <<<<< .. * Number of generators 5242873 * Number of comb teeth 100 .. >>>>> [ RES MEM : 5.134869 GB ] [ VIRT MEM : 17.541611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20685.465789 s ] [ CPU TIME: 2620926.131588 s ] <<<<< .. * Number of selectors 5242873 * pt2_n_tasks_max 525 * Number of tasks 5832502 * Number of fragmented tasks 16796 * Number of threads for PT2 128 * Memory (Gb) 32.65035677965730 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -229.401263 0.521E-02 0.514176 0.332E-01 0.012810 0.847E-03 3407.9643 4 -229.399530 0.400E-02 0.504464 0.248E-01 0.012499 0.665E-03 4249.8302 5 -229.399798 0.304E-02 0.506858 0.189E-01 0.012530 0.505E-03 5008.8925 6 -229.399557 0.246E-02 0.503532 0.156E-01 0.012530 0.407E-03 5778.6249 7 -229.399018 0.213E-02 0.499510 0.137E-01 0.012452 0.348E-03 6412.3383 8 -229.398861 0.183E-02 0.498449 0.118E-01 0.012424 0.299E-03 7163.6715 9 -229.399461 0.173E-02 0.503442 0.116E-01 0.012497 0.274E-03 7821.6002 10 -229.399619 0.154E-02 0.504303 0.103E-01 0.012526 0.246E-03 7951.1105 11 -229.399070 0.150E-02 0.500761 0.100E-01 0.012438 0.239E-03 8138.5569 12 -229.398768 0.140E-02 0.498548 0.937E-02 0.012395 0.223E-03 8664.9857 13 -229.398388 0.134E-02 0.495672 0.909E-02 0.012342 0.211E-03 8838.5334 14 -229.397712 0.142E-02 0.491503 0.941E-02 0.012234 0.225E-03 9304.2937 15 -229.397530 0.133E-02 0.490388 0.878E-02 0.012205 0.211E-03 9650.8967 16 -229.397556 0.124E-02 0.490323 0.821E-02 0.012214 0.197E-03 9697.5815 17 -229.397253 0.120E-02 0.487928 0.804E-02 0.012173 0.190E-03 9809.4606 18 -229.397582 0.118E-02 0.490073 0.788E-02 0.012224 0.186E-03 10181.1278 19 -229.397412 0.113E-02 0.488474 0.763E-02 0.012207 0.177E-03 10660.8716 20 -229.397366 0.107E-02 0.487580 0.726E-02 0.012213 0.167E-03 11164.9134 21 -229.397480 0.102E-02 0.488479 0.696E-02 0.012227 0.160E-03 11240.0907 22 -229.397462 0.975E-03 0.488315 0.664E-02 0.012225 0.152E-03 11381.8481 23 -229.397283 0.950E-03 0.487172 0.648E-02 0.012195 0.148E-03 11540.2719 24 -229.397275 0.909E-03 0.486888 0.621E-02 0.012200 0.142E-03 11751.1244 25 -229.397468 0.893E-03 0.488034 0.606E-02 0.012233 0.140E-03 11910.3703 26 -229.397348 0.866E-03 0.486984 0.592E-02 0.012223 0.135E-03 12016.3289 27 -229.397469 0.842E-03 0.487398 0.571E-02 0.012250 0.133E-03 12479.3269 28 -229.397333 0.822E-03 0.486580 0.556E-02 0.012227 0.130E-03 12890.1615 29 -229.397214 0.800E-03 0.486271 0.536E-02 0.012199 0.129E-03 13293.9146 30 -229.397288 0.777E-03 0.486770 0.520E-02 0.012209 0.125E-03 13668.1017 31 -229.397579 0.806E-03 0.488479 0.531E-02 0.012259 0.131E-03 13785.6073 32 -229.397481 0.787E-03 0.488147 0.515E-02 0.012236 0.128E-03 14140.7891 33 -229.397296 0.790E-03 0.486706 0.525E-02 0.012212 0.127E-03 14328.5240 34 -229.397273 0.766E-03 0.486367 0.511E-02 0.012213 0.123E-03 14768.6352 35 -229.397215 0.745E-03 0.485967 0.495E-02 0.012203 0.120E-03 14893.3277 36 -229.397079 0.737E-03 0.485186 0.487E-02 0.012180 0.119E-03 15095.3506 37 -229.397201 0.728E-03 0.485986 0.482E-02 0.012200 0.118E-03 15206.3603 38 -229.397177 0.708E-03 0.485954 0.469E-02 0.012194 0.115E-03 15307.4448 39 -229.397104 0.694E-03 0.485789 0.457E-02 0.012175 0.113E-03 15412.6967 40 -229.397076 0.677E-03 0.485461 0.447E-02 0.012174 0.110E-03 15567.3561 41 -229.396949 0.672E-03 0.484588 0.445E-02 0.012155 0.109E-03 15852.8300 42 -229.397061 0.668E-03 0.485468 0.444E-02 0.012170 0.108E-03 16138.3848 43 -229.397015 0.654E-03 0.485210 0.434E-02 0.012162 0.106E-03 16485.3329 44 -229.396981 0.639E-03 0.484968 0.425E-02 0.012156 0.104E-03 16561.1658 45 -229.396960 0.625E-03 0.484745 0.415E-02 0.012155 0.101E-03 16778.4547 46 -229.397149 0.640E-03 0.485908 0.422E-02 0.012186 0.104E-03 16855.6885 47 -229.397056 0.633E-03 0.485315 0.418E-02 0.012172 0.103E-03 17180.1833 48 -229.396982 0.627E-03 0.485040 0.413E-02 0.012156 0.102E-03 17306.8398 49 -229.397000 0.614E-03 0.485177 0.404E-02 0.012158 0.999E-04 17411.4317 50 -229.396984 0.602E-03 0.485174 0.396E-02 0.012153 0.980E-04 17565.8886 51 -229.397130 0.604E-03 0.486326 0.403E-02 0.012173 0.976E-04 17673.5468 52 -229.397125 0.593E-03 0.486281 0.395E-02 0.012172 0.957E-04 17791.2093 53 -229.397114 0.581E-03 0.486158 0.387E-02 0.012171 0.939E-04 17880.7535 54 -229.397086 0.571E-03 0.485714 0.383E-02 0.012173 0.921E-04 18010.6314 55 -229.397144 0.565E-03 0.486039 0.377E-02 0.012184 0.915E-04 18128.6635 56 -229.397112 0.556E-03 0.485862 0.370E-02 0.012178 0.900E-04 18203.1817 57 -229.397184 0.551E-03 0.486262 0.366E-02 0.012191 0.894E-04 18246.1584 58 -229.397224 0.542E-03 0.486662 0.362E-02 0.012194 0.879E-04 18383.3419 59 -229.397098 0.548E-03 0.485875 0.364E-02 0.012174 0.887E-04 18426.9656 60 -229.397214 0.551E-03 0.486513 0.364E-02 0.012196 0.899E-04 18542.6552 61 -229.397095 0.553E-03 0.485699 0.365E-02 0.012178 0.900E-04 18648.7456 62 -229.396997 0.553E-03 0.485126 0.364E-02 0.012161 0.901E-04 18746.1188 63 -229.396997 0.544E-03 0.485188 0.358E-02 0.012160 0.887E-04 18909.7228 64 -229.397078 0.542E-03 0.485828 0.358E-02 0.012171 0.879E-04 18957.2904 65 -229.397011 0.537E-03 0.485395 0.355E-02 0.012161 0.872E-04 19033.0820 66 -229.396969 0.531E-03 0.485017 0.352E-02 0.012157 0.859E-04 19070.6837 67 -229.397009 0.524E-03 0.485242 0.347E-02 0.012163 0.849E-04 19161.6661 68 -229.396891 0.530E-03 0.484422 0.352E-02 0.012146 0.854E-04 19264.0625 69 -229.396962 0.527E-03 0.484797 0.349E-02 0.012159 0.852E-04 19389.4509 70 -229.396923 0.521E-03 0.484600 0.344E-02 0.012152 0.843E-04 19443.0162 71 -229.396937 0.514E-03 0.484648 0.340E-02 0.012157 0.835E-04 19588.1445 72 -229.396973 0.508E-03 0.484966 0.336E-02 0.012160 0.824E-04 19630.2603 73 -229.396921 0.504E-03 0.484758 0.332E-02 0.012149 0.821E-04 19710.4446 74 -229.396911 0.497E-03 0.484787 0.328E-02 0.012145 0.810E-04 19879.7865 75 -229.396952 0.492E-03 0.485132 0.325E-02 0.012150 0.800E-04 19976.4284 76 -229.396947 0.486E-03 0.485059 0.321E-02 0.012150 0.790E-04 20063.2680 77 -229.397064 0.493E-03 0.485834 0.326E-02 0.012168 0.800E-04 20201.8091 78 -229.397059 0.487E-03 0.485768 0.322E-02 0.012168 0.790E-04 20329.7349 79 -229.397129 0.481E-03 0.486159 0.316E-02 0.012180 0.784E-04 20379.9950 80 -229.397228 0.485E-03 0.486827 0.320E-02 0.012195 0.789E-04 20502.4204 81 -229.397184 0.481E-03 0.486503 0.317E-02 0.012189 0.781E-04 20536.5081 82 -229.397207 0.476E-03 0.486659 0.314E-02 0.012192 0.772E-04 20633.7363 83 -229.397243 0.471E-03 0.486862 0.311E-02 0.012198 0.766E-04 20655.2503 84 -229.397200 0.468E-03 0.486683 0.307E-02 0.012189 0.762E-04 20743.3204 85 -229.397126 0.468E-03 0.486299 0.306E-02 0.012175 0.766E-04 20823.0352 86 -229.397167 0.464E-03 0.486581 0.304E-02 0.012181 0.759E-04 20917.3823 87 -229.397205 0.463E-03 0.486917 0.305E-02 0.012186 0.751E-04 21022.0958 88 -229.397256 0.460E-03 0.487149 0.303E-02 0.012195 0.749E-04 21032.1579 89 -229.397351 0.465E-03 0.487732 0.305E-02 0.012211 0.757E-04 21095.2055 90 -229.397288 0.464E-03 0.487389 0.303E-02 0.012200 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0.484616 0.109E-02 0.012147 0.273E-04 37586.1441 512 -229.396919 0.168E-03 0.484649 0.109E-02 0.012148 0.273E-04 37594.9540 513 -229.396909 0.167E-03 0.484572 0.109E-02 0.012147 0.272E-04 37618.9291 514 -229.396905 0.167E-03 0.484541 0.109E-02 0.012146 0.272E-04 37634.5122 515 -229.396901 0.167E-03 0.484526 0.109E-02 0.012146 0.271E-04 37640.2081 516 -229.396901 0.167E-03 0.484523 0.109E-02 0.012146 0.271E-04 37663.7324 517 -229.396891 0.167E-03 0.484450 0.109E-02 0.012144 0.271E-04 37668.7449 518 -229.396888 0.166E-03 0.484430 0.109E-02 0.012144 0.270E-04 37693.5875 519 -229.396909 0.167E-03 0.484565 0.109E-02 0.012147 0.272E-04 37722.8928 520 -229.396913 0.167E-03 0.484593 0.109E-02 0.012148 0.272E-04 37757.8491 521 -229.396905 0.167E-03 0.484542 0.109E-02 0.012146 0.271E-04 37766.8782 522 -229.396892 0.167E-03 0.484456 0.109E-02 0.012144 0.272E-04 37782.8646 523 -229.396897 0.167E-03 0.484482 0.109E-02 0.012145 0.271E-04 37794.0337 524 -229.396904 0.167E-03 0.484529 0.109E-02 0.012146 0.271E-04 37807.6067 525 -229.396913 0.167E-03 0.484594 0.109E-02 0.012148 0.271E-04 37831.9984 526 -229.396921 0.166E-03 0.484636 0.109E-02 0.012149 0.271E-04 37844.0623 527 -229.396915 0.166E-03 0.484592 0.108E-02 0.012148 0.270E-04 37856.1120 528 -229.396914 0.166E-03 0.484587 0.108E-02 0.012148 0.270E-04 37887.3081 529 -229.396920 0.166E-03 0.484653 0.108E-02 0.012148 0.269E-04 37890.9736 530 -229.396930 0.166E-03 0.484713 0.108E-02 0.012150 0.269E-04 37930.0764 531 -229.396941 0.165E-03 0.484755 0.107E-02 0.012153 0.268E-04 37977.0082 532 -229.396944 0.164E-03 0.484778 0.107E-02 0.012153 0.267E-04 37980.1026 533 -229.396947 0.164E-03 0.484779 0.107E-02 0.012154 0.267E-04 38001.8771 534 -229.396958 0.164E-03 0.484872 0.107E-02 0.012155 0.267E-04 38050.3359 535 -229.396957 0.164E-03 0.484860 0.107E-02 0.012155 0.266E-04 38075.2928 536 -229.396969 0.164E-03 0.484945 0.107E-02 0.012157 0.266E-04 38099.7991 537 -229.396959 0.164E-03 0.484878 0.107E-02 0.012155 0.266E-04 38105.5284 538 -229.396961 0.164E-03 0.484919 0.107E-02 0.012155 0.266E-04 38109.4591 539 -229.396974 0.164E-03 0.485009 0.107E-02 0.012157 0.266E-04 38156.6938 540 -229.396965 0.164E-03 0.484957 0.107E-02 0.012155 0.266E-04 38172.8637 541 -229.396963 0.163E-03 0.484951 0.107E-02 0.012155 0.265E-04 38199.8995 542 -229.396967 0.163E-03 0.484982 0.107E-02 0.012156 0.265E-04 38211.9447 543 -229.396965 0.163E-03 0.484973 0.107E-02 0.012155 0.265E-04 38212.9614 544 -229.396963 0.163E-03 0.484963 0.106E-02 0.012155 0.264E-04 38261.6131 545 -229.396959 0.162E-03 0.484939 0.106E-02 0.012154 0.264E-04 38307.9234 546 -229.396949 0.162E-03 0.484875 0.106E-02 0.012152 0.264E-04 38323.3846 547 -229.396944 0.162E-03 0.484859 0.106E-02 0.012151 0.263E-04 38335.1397 548 -229.396945 0.162E-03 0.484872 0.106E-02 0.012151 0.263E-04 38380.5823 549 -229.396933 0.162E-03 0.484791 0.106E-02 0.012149 0.263E-04 38385.4290 550 -229.396951 0.163E-03 0.484899 0.106E-02 0.012152 0.265E-04 38396.5933 551 -229.396947 0.163E-03 0.484866 0.106E-02 0.012152 0.264E-04 38397.9740 552 -229.396952 0.162E-03 0.484906 0.106E-02 0.012153 0.264E-04 38421.4909 553 -229.396950 0.162E-03 0.484889 0.106E-02 0.012152 0.263E-04 38446.5180 554 -229.396938 0.162E-03 0.484812 0.106E-02 0.012150 0.264E-04 38461.0855 555 -229.396929 0.162E-03 0.484745 0.106E-02 0.012149 0.263E-04 38474.5106 556 -229.396935 0.162E-03 0.484776 0.106E-02 0.012150 0.263E-04 38517.8922 557 -229.396943 0.162E-03 0.484838 0.106E-02 0.012151 0.263E-04 38556.9513 558 -229.396950 0.162E-03 0.484875 0.106E-02 0.012153 0.263E-04 38590.6127 559 -229.396951 0.162E-03 0.484884 0.106E-02 0.012153 0.262E-04 38639.2872 560 -229.396958 0.161E-03 0.484937 0.106E-02 0.012154 0.262E-04 38642.5172 561 -229.396964 0.161E-03 0.484977 0.105E-02 0.012155 0.262E-04 38662.8532 562 -229.396965 0.161E-03 0.484983 0.105E-02 0.012155 0.261E-04 38687.6330 563 -229.396973 0.161E-03 0.485025 0.105E-02 0.012156 0.261E-04 38737.3292 564 -229.396968 0.161E-03 0.484999 0.105E-02 0.012155 0.261E-04 38761.4141 565 -229.396966 0.160E-03 0.484989 0.105E-02 0.012155 0.261E-04 38793.4085 566 -229.396961 0.160E-03 0.484956 0.105E-02 0.012154 0.260E-04 38809.8424 567 -229.396953 0.160E-03 0.484909 0.105E-02 0.012153 0.260E-04 38856.2514 568 -229.396930 0.159E-03 0.484717 0.104E-02 0.012150 0.258E-04 38890.6860 569 -229.396927 0.159E-03 0.484698 0.104E-02 0.012150 0.258E-04 38907.1380 570 -229.396921 0.159E-03 0.484655 0.104E-02 0.012149 0.258E-04 38951.0989 571 -229.396916 0.158E-03 0.484629 0.103E-02 0.012148 0.257E-04 38957.7079 572 -229.396909 0.158E-03 0.484595 0.103E-02 0.012146 0.257E-04 38976.2071 573 -229.396906 0.158E-03 0.484574 0.103E-02 0.012146 0.257E-04 39024.8666 575 -229.396916 0.158E-03 0.484655 0.103E-02 0.012147 0.257E-04 39049.4791 576 -229.396908 0.158E-03 0.484606 0.103E-02 0.012146 0.257E-04 39096.1924 577 -229.396913 0.158E-03 0.484640 0.103E-02 0.012146 0.256E-04 39142.6675 578 -229.396920 0.158E-03 0.484681 0.103E-02 0.012148 0.256E-04 39154.1415 579 -229.396930 0.158E-03 0.484734 0.103E-02 0.012149 0.256E-04 39171.9998 580 -229.396935 0.157E-03 0.484776 0.103E-02 0.012150 0.256E-04 39192.5515 582 -229.396942 0.157E-03 0.484820 0.103E-02 0.012151 0.256E-04 39200.0477 583 -229.396937 0.157E-03 0.484790 0.103E-02 0.012150 0.255E-04 39238.1096 584 -229.396932 0.157E-03 0.484758 0.103E-02 0.012149 0.255E-04 39271.8391 585 -229.396944 0.157E-03 0.484851 0.103E-02 0.012151 0.255E-04 39310.6785 586 -229.396943 0.157E-03 0.484849 0.103E-02 0.012151 0.255E-04 39335.4458 587 -229.396941 0.157E-03 0.484843 0.102E-02 0.012150 0.254E-04 39359.6538 588 -229.396928 0.157E-03 0.484748 0.103E-02 0.012149 0.255E-04 39362.2248 589 -229.396924 0.157E-03 0.484718 0.103E-02 0.012148 0.254E-04 39385.1447 590 -229.396927 0.157E-03 0.484739 0.102E-02 0.012148 0.254E-04 39389.7417 591 -229.396939 0.157E-03 0.484817 0.103E-02 0.012150 0.254E-04 39413.5006 592 -229.396956 0.157E-03 0.484928 0.103E-02 0.012153 0.255E-04 39435.0083 593 -229.396956 0.157E-03 0.484913 0.103E-02 0.012153 0.255E-04 39483.7733 594 -229.396960 0.157E-03 0.484940 0.103E-02 0.012154 0.255E-04 39514.1950 595 -229.396964 0.157E-03 0.484964 0.103E-02 0.012155 0.254E-04 39538.7075 596 -229.396972 0.157E-03 0.485003 0.102E-02 0.012156 0.254E-04 39541.0593 597 -229.396981 0.157E-03 0.485060 0.102E-02 0.012158 0.254E-04 39546.3688 598 -229.396973 0.157E-03 0.485014 0.102E-02 0.012156 0.254E-04 39548.1372 599 -229.396969 0.156E-03 0.485004 0.102E-02 0.012155 0.254E-04 39569.9182 600 -229.396957 0.157E-03 0.484922 0.102E-02 0.012153 0.254E-04 39588.2526 601 -229.396962 0.156E-03 0.484957 0.102E-02 0.012154 0.254E-04 39613.4799 602 -229.396963 0.156E-03 0.484968 0.102E-02 0.012154 0.254E-04 39649.6844 603 -229.396960 0.156E-03 0.484947 0.102E-02 0.012154 0.253E-04 39662.7100 604 -229.396963 0.156E-03 0.484970 0.102E-02 0.012154 0.253E-04 39670.9302 605 -229.396961 0.155E-03 0.484962 0.102E-02 0.012154 0.252E-04 39673.4980 606 -229.396960 0.155E-03 0.484943 0.101E-02 0.012154 0.252E-04 39718.1234 607 -229.396958 0.156E-03 0.484944 0.102E-02 0.012154 0.252E-04 39744.3857 608 -229.396960 0.155E-03 0.484957 0.102E-02 0.012154 0.252E-04 39791.9383 609 -229.396957 0.155E-03 0.484947 0.101E-02 0.012153 0.251E-04 39813.5655 610 -229.396954 0.155E-03 0.484941 0.101E-02 0.012153 0.251E-04 39818.0446 611 -229.396947 0.155E-03 0.484892 0.101E-02 0.012152 0.251E-04 39860.3554 612 -229.396948 0.154E-03 0.484884 0.101E-02 0.012152 0.251E-04 39895.4088 613 -229.396943 0.154E-03 0.484854 0.101E-02 0.012151 0.250E-04 39909.3047 614 -229.396947 0.154E-03 0.484890 0.101E-02 0.012152 0.250E-04 39934.1663 616 -229.396960 0.154E-03 0.484965 0.101E-02 0.012154 0.250E-04 39971.1012 617 -229.396952 0.154E-03 0.484908 0.101E-02 0.012153 0.250E-04 39984.0909 618 -229.396943 0.154E-03 0.484851 0.101E-02 0.012151 0.250E-04 40012.6457 619 -229.396936 0.154E-03 0.484798 0.101E-02 0.012150 0.250E-04 40041.9753 620 -229.396942 0.154E-03 0.484838 0.101E-02 0.012151 0.250E-04 40056.5502 622 -229.396942 0.154E-03 0.484851 0.100E-02 0.012151 0.249E-04 40081.4538 623 -229.396943 0.153E-03 0.484855 0.100E-02 0.012151 0.249E-04 40089.8990 624 -229.396932 0.154E-03 0.484780 0.100E-02 0.012150 0.249E-04 40128.9693 625 -229.396932 0.153E-03 0.484773 0.100E-02 0.012150 0.248E-04 40159.7530 626 -229.396932 0.153E-03 0.484773 0.100E-02 0.012150 0.248E-04 40188.9855 627 -229.396934 0.153E-03 0.484805 0.100E-02 0.012150 0.248E-04 40228.5500 628 -229.396934 0.153E-03 0.484805 0.999E-03 0.012150 0.247E-04 40231.2172 629 -229.396934 0.152E-03 0.484822 0.997E-03 0.012150 0.247E-04 40235.2806 630 -229.396938 0.152E-03 0.484846 0.996E-03 0.012150 0.246E-04 40259.0984 631 -229.396931 0.152E-03 0.484810 0.995E-03 0.012149 0.246E-04 40261.7234 632 -229.396930 0.152E-03 0.484796 0.994E-03 0.012149 0.246E-04 40288.5813 633 -229.396928 0.152E-03 0.484780 0.992E-03 0.012148 0.246E-04 40327.6920 634 -229.396928 0.151E-03 0.484786 0.991E-03 0.012148 0.245E-04 40332.0993 635 -229.396924 0.151E-03 0.484761 0.989E-03 0.012148 0.245E-04 40353.1895 637 -229.396934 0.151E-03 0.484826 0.990E-03 0.012149 0.245E-04 40354.7159 638 -229.396927 0.151E-03 0.484787 0.989E-03 0.012148 0.245E-04 40402.3400 639 -229.396928 0.151E-03 0.484790 0.988E-03 0.012148 0.244E-04 40443.8863 640 -229.396932 0.151E-03 0.484816 0.986E-03 0.012149 0.244E-04 40475.1206 642 -229.396922 0.150E-03 0.484759 0.985E-03 0.012147 0.244E-04 40500.2151 643 -229.396910 0.151E-03 0.484683 0.986E-03 0.012145 0.244E-04 40511.7713 644 -229.396904 0.151E-03 0.484662 0.986E-03 0.012144 0.244E-04 40524.5649 645 -229.396901 0.151E-03 0.484638 0.984E-03 0.012143 0.244E-04 40560.8358 646 -229.396902 0.150E-03 0.484642 0.983E-03 0.012144 0.244E-04 40574.8211 647 -229.396892 0.150E-03 0.484576 0.984E-03 0.012142 0.244E-04 40583.9519 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.214195613637242E-002 ------- .. >>>>> [ RES MEM : 8.385670 GB ] [ VIRT MEM : 20.406013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61292.897995 s ] [ CPU TIME: 7796160.712256 s ] <<<<< .. * Number of generators 5242873 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 8.463600 GB ] [ VIRT MEM : 20.491959 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61293.022816 s ] [ CPU TIME: 7796160.836928 s ] <<<<< .. * Number of selectors 5242873 * pt2_n_tasks_max 525 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9012965476570867 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.32169820 # PT2 -0.07519392 0.00015048 # rPT2 -0.07429187 0.00014868 # # E+PT2 -229.39689212 0.00015048 # E+rPT2 -229.39599007 0.00014868 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 5.400212085653457E-003 E = -229.321698204026 Variance = 0.484576432981744 +/- 9.835373179772982E-004 PT norm = 0.110190544677719 +/- 1.106181964887969E-004 PT2 = -7.519391600812801E-002 +/- 1.504846108741589E-004 rPT2 = -7.429186741271364E-002 +/- 1.486793526953478E-004 E+PT2 = -229.396892120034 +/- 1.504846108741589E-004 E+rPT2 = -229.395990071438 +/- 1.486793526953478E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.109899059762 Vee = 238.537473409301 Vecp = 0.000000000000000E+000 T = 229.142497683228 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0830 -229.40566924 -0.0907 -229.41019472 -0.0997 -229.40833173 -0.1091 -229.40787313 -0.1206 -229.40926058 -0.1410 -229.40899529 -0.1727 -229.40949149 =========== =================== * Number of unique alpha determinants 418983 * Number of unique beta determinants 419155 * Saved determinants 10485760 .. >>>>> [ RES MEM : 6.906868 GB ] [ VIRT MEM : 19.745110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61598.904511 s ] [ CPU TIME: 7826676.405788 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 128 * Memory(Gb) 16.88776050508022 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.3216982040 0.005400 0.187E-02 1 -229.3315111705 0.005309 0.227E-03 2 -229.3317153063 0.005274 0.114E-04 3 -229.3317464638 0.005288 0.121E-05 4 -229.3317503912 0.005290 0.206E-06 5 -229.3317510478 0.005281 0.328E-07 6 -229.3317511488 0.005277 0.569E-08 7 -229.3317511659 0.005276 0.101E-08 8 -229.3317511691 0.005277 0.181E-09 9 -229.3317511696 0.005277 0.322E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 17.378361 GB ] [ VIRT MEM : 33.838875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63954.921267 s ] [ CPU TIME: 8114700.308493 s ] <<<<< .. .. >>>>> [ RES MEM : 6.831429 GB ] [ VIRT MEM : 19.659168 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63955.797738 s ] [ CPU TIME: 8114709.003267 s ] <<<<< .. * Energy of state 1 -229.3317511696320 * S^2 of state 1 0.5276583060420655E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 6.823868 GB ] [ VIRT MEM : 19.659168 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64016.951719 s ] [ CPU TIME: 8115250.046255 s ] <<<<< .. * Number of generators 10485751 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.602428 GB ] [ VIRT MEM : 18.777512 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64020.305910 s ] [ CPU TIME: 8115468.904944 s ] <<<<< .. * Number of selectors 10485751 * pt2_n_tasks_max 638 * PT2 Energy denominator -229.3317511696320 .. >>>>> [ RES MEM : 8.243561 GB ] [ VIRT MEM : 20.554703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64024.943346 s ] [ CPU TIME: 8115941.224836 s ] <<<<< .. * Number of generators 10485751 * Number of comb teeth 100 .. >>>>> [ RES MEM : 8.243561 GB ] [ VIRT MEM : 20.554703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64025.156373 s ] [ CPU TIME: 8115941.437742 s ] <<<<< .. * Number of selectors 10485751 * pt2_n_tasks_max 638 * Number of tasks 11182278 * Number of fragmented tasks 17094 * Number of threads for PT2 128 * Memory (Gb) 33.22953028891236 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -229.396422 0.167E-02 0.426027 0.109E-01 0.010200 0.291E-03 6984.9901 4 -229.396278 0.113E-02 0.426143 0.736E-02 0.010151 0.201E-03 8623.0009 5 -229.398191 0.222E-02 0.436998 0.129E-01 0.010493 0.396E-03 10064.1549 6 -229.398244 0.178E-02 0.435690 0.104E-01 0.010536 0.321E-03 11573.0370 7 -229.397666 0.161E-02 0.432113 0.951E-02 0.010443 0.287E-03 12699.8179 8 -229.397143 0.149E-02 0.430104 0.843E-02 0.010330 0.274E-03 14141.5009 9 -229.396879 0.133E-02 0.428511 0.758E-02 0.010287 0.244E-03 15447.4276 10 -229.397206 0.123E-02 0.430379 0.701E-02 0.010345 0.225E-03 15756.0155 11 -229.396860 0.117E-02 0.428483 0.664E-02 0.010283 0.213E-03 16144.2043 12 -229.396956 0.107E-02 0.429607 0.615E-02 0.010284 0.194E-03 16986.5400 13 -229.396588 0.105E-02 0.427383 0.609E-02 0.010223 0.189E-03 17323.6340 14 -229.396873 0.102E-02 0.429358 0.598E-02 0.010263 0.179E-03 18284.8468 15 -229.396748 0.953E-03 0.428345 0.564E-02 0.010248 0.168E-03 19091.7586 16 -229.396687 0.892E-03 0.428210 0.527E-02 0.010232 0.157E-03 19176.1135 17 -229.396542 0.850E-03 0.427241 0.504E-02 0.010208 0.150E-03 19414.3029 18 -229.396326 0.830E-03 0.425384 0.511E-02 0.010185 0.143E-03 20093.0375 19 -229.396892 0.972E-03 0.429086 0.612E-02 0.010274 0.163E-03 21141.2472 20 -229.396726 0.936E-03 0.428124 0.589E-02 0.010244 0.157E-03 22183.4876 21 -229.396696 0.891E-03 0.428000 0.560E-02 0.010239 0.149E-03 22359.4621 22 -229.396919 0.878E-03 0.430130 0.575E-02 0.010260 0.144E-03 22617.1852 23 -229.397022 0.842E-03 0.430822 0.552E-02 0.010276 0.138E-03 22925.7284 24 -229.397008 0.806E-03 0.430238 0.532E-02 0.010287 0.132E-03 23411.9925 25 -229.397136 0.781E-03 0.431207 0.516E-02 0.010304 0.128E-03 23693.1479 26 -229.397161 0.751E-03 0.431017 0.496E-02 0.010315 0.123E-03 23900.6824 27 -229.397128 0.723E-03 0.430858 0.477E-02 0.010310 0.119E-03 24816.0079 28 -229.397567 0.828E-03 0.433682 0.543E-02 0.010381 0.135E-03 25588.3993 29 -229.397505 0.801E-03 0.433202 0.526E-02 0.010372 0.130E-03 26332.5441 30 -229.397475 0.774E-03 0.433227 0.508E-02 0.010363 0.126E-03 27126.5287 31 -229.397291 0.771E-03 0.432068 0.505E-02 0.010334 0.126E-03 27348.1093 32 -229.397264 0.744E-03 0.432006 0.486E-02 0.010326 0.122E-03 28097.2889 33 -229.397606 0.799E-03 0.434361 0.527E-02 0.010377 0.129E-03 28456.9326 34 -229.397938 0.841E-03 0.436708 0.562E-02 0.010426 0.134E-03 29315.8820 35 -229.397856 0.821E-03 0.436198 0.548E-02 0.010412 0.130E-03 29595.5653 36 -229.398032 0.818E-03 0.437221 0.544E-02 0.010441 0.130E-03 30012.2630 37 -229.398134 0.802E-03 0.438134 0.537E-02 0.010451 0.127E-03 30280.9518 38 -229.398099 0.781E-03 0.438185 0.522E-02 0.010440 0.124E-03 30478.0558 39 -229.398067 0.761E-03 0.438034 0.509E-02 0.010433 0.121E-03 30767.3664 40 -229.398251 0.765E-03 0.439270 0.511E-02 0.010461 0.121E-03 31050.8236 41 -229.398121 0.754E-03 0.438206 0.504E-02 0.010447 0.119E-03 31646.2341 42 -229.398127 0.736E-03 0.438452 0.493E-02 0.010445 0.116E-03 32238.4529 43 -229.398208 0.723E-03 0.439197 0.487E-02 0.010452 0.114E-03 32861.8093 44 -229.398201 0.706E-03 0.439151 0.476E-02 0.010451 0.111E-03 33046.5834 45 -229.398148 0.693E-03 0.438846 0.467E-02 0.010441 0.109E-03 33336.4089 46 -229.398116 0.679E-03 0.438391 0.459E-02 0.010442 0.107E-03 33468.1575 47 -229.397969 0.680E-03 0.437395 0.460E-02 0.010418 0.107E-03 34105.2777 48 -229.397834 0.680E-03 0.436452 0.460E-02 0.010399 0.107E-03 34305.8979 49 -229.397733 0.674E-03 0.435696 0.457E-02 0.010385 0.106E-03 34528.2239 50 -229.397750 0.660E-03 0.435888 0.448E-02 0.010386 0.104E-03 34856.4826 51 -229.397690 0.650E-03 0.435593 0.441E-02 0.010374 0.102E-03 35099.2495 52 -229.397875 0.664E-03 0.436895 0.451E-02 0.010401 0.104E-03 35356.9244 53 -229.397791 0.657E-03 0.436404 0.446E-02 0.010387 0.103E-03 35550.3862 54 -229.397955 0.665E-03 0.437417 0.449E-02 0.010413 0.104E-03 35814.3955 55 -229.398164 0.682E-03 0.438822 0.461E-02 0.010446 0.107E-03 36039.5262 56 -229.398259 0.676E-03 0.439337 0.456E-02 0.010464 0.106E-03 36181.4072 57 -229.398376 0.674E-03 0.439847 0.450E-02 0.010488 0.107E-03 36255.1147 58 -229.398325 0.665E-03 0.439552 0.444E-02 0.010478 0.106E-03 36525.7367 59 -229.398301 0.654E-03 0.439347 0.436E-02 0.010475 0.104E-03 36607.2508 60 -229.398296 0.643E-03 0.439529 0.429E-02 0.010470 0.102E-03 36774.0063 61 -229.398153 0.648E-03 0.438612 0.432E-02 0.010447 0.103E-03 36967.7720 62 -229.398190 0.639E-03 0.438824 0.426E-02 0.010453 0.102E-03 37161.5572 63 -229.398345 0.643E-03 0.439752 0.429E-02 0.010479 0.102E-03 37556.3207 64 -229.398345 0.633E-03 0.439896 0.422E-02 0.010476 0.101E-03 37653.9846 65 -229.398221 0.635E-03 0.439065 0.424E-02 0.010457 0.101E-03 37800.3384 66 -229.398323 0.634E-03 0.439737 0.423E-02 0.010473 0.101E-03 37876.9608 67 -229.398269 0.626E-03 0.439435 0.417E-02 0.010464 0.996E-04 38069.0166 68 -229.398373 0.626E-03 0.440079 0.416E-02 0.010481 0.996E-04 38302.1287 69 -229.398393 0.617E-03 0.440073 0.410E-02 0.010487 0.983E-04 38535.6350 70 -229.398368 0.608E-03 0.439957 0.404E-02 0.010482 0.970E-04 38664.0587 71 -229.398369 0.600E-03 0.439831 0.399E-02 0.010486 0.957E-04 38932.8461 72 -229.398291 0.596E-03 0.439274 0.397E-02 0.010474 0.950E-04 39024.5249 73 -229.398268 0.588E-03 0.439200 0.392E-02 0.010469 0.938E-04 39179.9863 74 -229.398229 0.582E-03 0.438905 0.387E-02 0.010463 0.927E-04 39526.0442 75 -229.398247 0.574E-03 0.439109 0.383E-02 0.010464 0.915E-04 39694.2523 76 -229.398229 0.567E-03 0.439086 0.378E-02 0.010459 0.904E-04 39891.1063 77 -229.398246 0.560E-03 0.439234 0.373E-02 0.010461 0.892E-04 40176.2548 78 -229.398220 0.553E-03 0.438970 0.369E-02 0.010459 0.881E-04 40426.2159 79 -229.398231 0.547E-03 0.439073 0.366E-02 0.010460 0.871E-04 40537.8539 80 -229.398242 0.540E-03 0.439150 0.361E-02 0.010462 0.860E-04 40767.9027 81 -229.398242 0.534E-03 0.439312 0.357E-02 0.010458 0.850E-04 40859.3744 82 -229.398204 0.528E-03 0.438988 0.354E-02 0.010454 0.840E-04 41034.6184 83 -229.398157 0.524E-03 0.438610 0.352E-02 0.010448 0.832E-04 41059.0564 84 -229.398139 0.518E-03 0.438420 0.348E-02 0.010447 0.822E-04 41258.1376 85 -229.398173 0.513E-03 0.438620 0.345E-02 0.010452 0.814E-04 41395.3108 86 -229.398188 0.508E-03 0.438774 0.341E-02 0.010453 0.808E-04 41579.0372 87 -229.398225 0.504E-03 0.439121 0.338E-02 0.010457 0.799E-04 41766.5032 88 -229.398293 0.503E-03 0.439447 0.336E-02 0.010470 0.801E-04 41796.8423 89 -229.398336 0.499E-03 0.439718 0.333E-02 0.010477 0.795E-04 41948.8371 90 -229.398323 0.493E-03 0.439541 0.330E-02 0.010477 0.786E-04 41993.3717 91 -229.398290 0.489E-03 0.439311 0.327E-02 0.010472 0.779E-04 42224.7549 92 -229.398273 0.484E-03 0.439199 0.324E-02 0.010469 0.771E-04 42379.3673 93 -229.398266 0.479E-03 0.439216 0.320E-02 0.010466 0.763E-04 42521.4756 94 -229.398315 0.477E-03 0.439594 0.320E-02 0.010473 0.757E-04 42601.2495 95 -229.398242 0.477E-03 0.439076 0.320E-02 0.010462 0.757E-04 42674.0238 96 -229.398187 0.475E-03 0.438705 0.319E-02 0.010453 0.754E-04 42833.3503 97 -229.398240 0.474E-03 0.439010 0.317E-02 0.010463 0.752E-04 43038.5246 98 -229.398265 0.469E-03 0.439166 0.315E-02 0.010467 0.746E-04 43127.4209 99 -229.398318 0.468E-03 0.439594 0.314E-02 0.010474 0.741E-04 43128.8261 100 -229.398329 0.463E-03 0.439671 0.311E-02 0.010475 0.734E-04 43258.8306 101 -229.398250 0.465E-03 0.439131 0.313E-02 0.010463 0.736E-04 43352.8840 102 -229.398197 0.464E-03 0.438806 0.312E-02 0.010454 0.733E-04 43360.4515 103 -229.398127 0.465E-03 0.438260 0.314E-02 0.010445 0.732E-04 43566.7380 104 -229.398167 0.462E-03 0.438553 0.312E-02 0.010451 0.728E-04 43786.0600 105 -229.398188 0.458E-03 0.438603 0.309E-02 0.010457 0.723E-04 43984.4965 106 -229.398208 0.454E-03 0.438721 0.306E-02 0.010460 0.717E-04 44013.2071 107 -229.398179 0.451E-03 0.438491 0.304E-02 0.010457 0.711E-04 44101.8699 109 -229.398148 0.452E-03 0.438256 0.304E-02 0.010453 0.713E-04 44199.4343 110 -229.398104 0.450E-03 0.437961 0.303E-02 0.010446 0.709E-04 44328.3985 111 -229.398095 0.446E-03 0.437830 0.300E-02 0.010446 0.703E-04 44513.2751 112 -229.398135 0.444E-03 0.438217 0.300E-02 0.010450 0.697E-04 44601.3999 113 -229.398135 0.441E-03 0.438218 0.299E-02 0.010450 0.694E-04 44782.3498 114 -229.398148 0.438E-03 0.438286 0.296E-02 0.010452 0.688E-04 44945.4969 115 -229.398140 0.434E-03 0.438222 0.294E-02 0.010451 0.682E-04 45098.4610 116 -229.398109 0.431E-03 0.438055 0.292E-02 0.010446 0.678E-04 45118.9047 117 -229.398197 0.437E-03 0.438655 0.295E-02 0.010459 0.686E-04 45163.0361 118 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0.438930 0.285E-02 0.010455 0.644E-04 47090.6483 133 -229.398155 0.415E-03 0.438580 0.285E-02 0.010448 0.643E-04 47134.1623 134 -229.398244 0.418E-03 0.439209 0.286E-02 0.010461 0.647E-04 47308.2426 135 -229.398248 0.415E-03 0.439222 0.284E-02 0.010461 0.643E-04 47402.2195 136 -229.398187 0.416E-03 0.438810 0.284E-02 0.010452 0.645E-04 47531.7262 137 -229.398198 0.413E-03 0.438843 0.282E-02 0.010455 0.640E-04 47748.0965 138 -229.398152 0.413E-03 0.438549 0.282E-02 0.010447 0.640E-04 47896.9498 139 -229.398224 0.416E-03 0.439054 0.284E-02 0.010458 0.645E-04 47970.2030 140 -229.398266 0.415E-03 0.439359 0.284E-02 0.010464 0.643E-04 47981.7534 141 -229.398290 0.413E-03 0.439483 0.282E-02 0.010468 0.640E-04 48096.3758 142 -229.398313 0.411E-03 0.439729 0.281E-02 0.010470 0.635E-04 48256.2789 143 -229.398316 0.408E-03 0.439690 0.280E-02 0.010472 0.630E-04 48448.8917 144 -229.398295 0.406E-03 0.439585 0.278E-02 0.010468 0.627E-04 48541.8274 145 -229.398301 0.403E-03 0.439614 0.276E-02 0.010469 0.623E-04 48625.2178 146 -229.398363 0.405E-03 0.439968 0.276E-02 0.010480 0.628E-04 48758.7330 147 -229.398335 0.403E-03 0.439807 0.275E-02 0.010475 0.626E-04 48936.6495 148 -229.398310 0.401E-03 0.439648 0.274E-02 0.010471 0.623E-04 49039.2146 149 -229.398265 0.401E-03 0.439389 0.273E-02 0.010463 0.624E-04 49203.3770 150 -229.398259 0.398E-03 0.439403 0.271E-02 0.010461 0.620E-04 49247.4248 151 -229.398283 0.396E-03 0.439707 0.271E-02 0.010462 0.616E-04 49382.7135 152 -229.398323 0.396E-03 0.439923 0.270E-02 0.010469 0.616E-04 49572.4121 153 -229.398291 0.394E-03 0.439674 0.269E-02 0.010466 0.614E-04 49739.5156 154 -229.398258 0.393E-03 0.439403 0.268E-02 0.010462 0.611E-04 49924.6022 155 -229.398235 0.391E-03 0.439256 0.267E-02 0.010458 0.609E-04 50110.8969 156 -229.398233 0.388E-03 0.439254 0.265E-02 0.010457 0.605E-04 50227.7173 157 -229.398226 0.386E-03 0.439202 0.264E-02 0.010456 0.601E-04 50362.4162 158 -229.398216 0.384E-03 0.439140 0.262E-02 0.010454 0.597E-04 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0.010447 0.216E-04 91177.9673 940 -229.398253 0.135E-03 0.439903 0.896E-03 0.010447 0.215E-04 91192.4896 941 -229.398260 0.135E-03 0.439943 0.896E-03 0.010449 0.216E-04 91202.7103 942 -229.398270 0.135E-03 0.440007 0.897E-03 0.010450 0.216E-04 91223.9488 943 -229.398282 0.135E-03 0.440078 0.899E-03 0.010452 0.216E-04 91285.4814 945 -229.398280 0.135E-03 0.440065 0.897E-03 0.010452 0.216E-04 91343.4412 946 -229.398287 0.135E-03 0.440105 0.897E-03 0.010453 0.216E-04 91408.0976 947 -229.398284 0.135E-03 0.440089 0.896E-03 0.010452 0.216E-04 91426.4621 948 -229.398285 0.135E-03 0.440096 0.895E-03 0.010452 0.216E-04 91468.8827 949 -229.398284 0.135E-03 0.440104 0.895E-03 0.010452 0.215E-04 91499.8049 950 -229.398285 0.135E-03 0.440107 0.894E-03 0.010452 0.215E-04 91544.9976 951 -229.398284 0.135E-03 0.440091 0.893E-03 0.010452 0.215E-04 91595.6295 952 -229.398284 0.134E-03 0.440094 0.892E-03 0.010452 0.215E-04 91633.9165 953 -229.398285 0.134E-03 0.440093 0.891E-03 0.010452 0.215E-04 91634.9900 954 -229.398284 0.134E-03 0.440083 0.890E-03 0.010452 0.214E-04 91685.0186 955 -229.398290 0.134E-03 0.440122 0.890E-03 0.010453 0.214E-04 91698.2320 956 -229.398288 0.134E-03 0.440105 0.889E-03 0.010453 0.214E-04 91707.8090 957 -229.398290 0.134E-03 0.440118 0.888E-03 0.010454 0.214E-04 91731.0404 958 -229.398289 0.134E-03 0.440110 0.888E-03 0.010453 0.214E-04 91773.4220 959 -229.398287 0.134E-03 0.440094 0.887E-03 0.010453 0.214E-04 91822.6492 960 -229.398283 0.134E-03 0.440069 0.886E-03 0.010452 0.213E-04 91828.6701 961 -229.398282 0.133E-03 0.440065 0.885E-03 0.010452 0.213E-04 91844.1960 962 -229.398283 0.133E-03 0.440078 0.884E-03 0.010452 0.213E-04 91910.1639 963 -229.398282 0.133E-03 0.440077 0.884E-03 0.010452 0.213E-04 91911.3563 964 -229.398282 0.133E-03 0.440082 0.883E-03 0.010452 0.213E-04 91918.9225 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.045184879826053E-002 ------- .. >>>>> [ RES MEM : 11.405811 GB ] [ VIRT MEM : 24.035793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 156007.714236 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10485751 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 11.405811 GB ] [ VIRT MEM : 24.035793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 156007.954733 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10485751 * pt2_n_tasks_max 638 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9127078673032765 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.33175117 # PT2 -0.06653101 0.00013303 # rPT2 -0.06584283 0.00013166 # # E+PT2 -229.39828218 0.00013303 # E+rPT2 -229.39759400 0.00013166 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 5.276583060420655E-003 E = -229.331751169632 Variance = 0.440082422932018 +/- 8.826294443994756E-004 PT norm = 0.102234283869260 +/- 1.039923944276494E-004 PT2 = -6.653101397722408E-002 +/- 1.330325652657153E-004 rPT2 = -6.584283462527186E-002 +/- 1.316565113161326E-004 E+PT2 = -229.398282183609 +/- 1.330325652657153E-004 E+rPT2 = -229.397594004257 +/- 1.316565113161326E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.118581703376 Vee = 238.514324980304 Vecp = 0.000000000000000E+000 T = 229.164275790232 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0743 -229.41009336 -0.0830 -229.40800757 -0.0907 -229.40970993 -0.0997 -229.40870919 -0.1091 -229.40830353 -0.1206 -229.40918855 -0.1410 -229.40900651 =========== =================== * Number of unique alpha determinants 701854 * Number of unique beta determinants 701754 * Saved determinants 20971520 .. >>>>> [ RES MEM : 12.125191 GB ] [ VIRT MEM : 26.183731 GB ] <<<<< .. .. >>>>> [ WALL TIME: 157255.649197 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20971520 * Number of threads for diagonalization 128 * Memory(Gb) 33.05912890657783 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.3317511696 0.005277 0.181E-02 1 -229.3416911153 0.004974 0.178E-03 2 -229.3418800979 0.004979 0.121E-04 3 -229.3419079852 0.005008 0.161E-05 4 -229.3419126687 0.005021 0.318E-06 5 -229.3419136576 0.005022 0.568E-07 6 -229.3419138338 0.005020 0.105E-07 7 -229.3419138681 0.005020 0.193E-08 8 -229.3419138746 0.005020 0.363E-09 9 -229.3419138758 0.005020 0.720E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 33.054077 GB ] [ VIRT MEM : 54.359516 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168420.776877 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 11.960270 GB ] [ VIRT MEM : 26.000122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168422.487242 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -229.3419138758030 * S^2 of state 1 0.5020285066354753E-02 * Saved determinants 20971520 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 11.952129 GB ] [ VIRT MEM : 26.000122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168546.048522 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 20971499 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 11.413185 GB ] [ VIRT MEM : 24.176880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168554.164514 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 20971499 * pt2_n_tasks_max 638 * PT2 Energy denominator -229.3419138758030 .. >>>>> [ RES MEM : 14.592232 GB ] [ VIRT MEM : 27.532356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168564.616656 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 20971499 * Number of comb teeth 100 .. >>>>> [ RES MEM : 14.592232 GB ] [ VIRT MEM : 27.532356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168565.065375 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 20971499 * pt2_n_tasks_max 638 * Number of tasks 21680403 * Number of fragmented tasks 17482 * Number of threads for PT2 128 * Memory (Gb) 34.37288924951106 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -229.400074 0.313E-02 0.396545 0.201E-01 0.008858 0.498E-03 4430.0654 4 -229.398116 0.300E-02 0.384092 0.192E-01 0.008545 0.478E-03 4686.9150 5 -229.399684 0.282E-02 0.392896 0.173E-01 0.008828 0.471E-03 4944.4480 6 -229.399768 0.227E-02 0.393103 0.139E-01 0.008843 0.379E-03 5196.7651 7 -229.399554 0.191E-02 0.391012 0.118E-01 0.008823 0.318E-03 5391.1337 8 -229.400186 0.177E-02 0.394492 0.108E-01 0.008934 0.298E-03 5620.7655 9 -229.400458 0.158E-02 0.396162 0.962E-02 0.008981 0.265E-03 5824.1749 10 -229.400150 0.144E-02 0.393616 0.894E-02 0.008942 0.240E-03 5876.5303 11 -229.399819 0.134E-02 0.391684 0.829E-02 0.008883 0.224E-03 5933.6773 12 -229.399787 0.122E-02 0.391821 0.756E-02 0.008870 0.204E-03 6066.7670 13 -229.399566 0.114E-02 0.390064 0.717E-02 0.008843 0.190E-03 6114.6910 14 -229.399587 0.106E-02 0.390780 0.666E-02 0.008831 0.176E-03 6270.8054 15 -229.399511 0.988E-03 0.390391 0.622E-02 0.008817 0.164E-03 6417.0787 16 -229.399448 0.925E-03 0.390010 0.583E-02 0.008808 0.154E-03 6446.3890 17 -229.399810 0.940E-03 0.393011 0.625E-02 0.008852 0.150E-03 6466.2827 18 -229.399625 0.905E-03 0.391626 0.605E-02 0.008826 0.144E-03 6590.6518 19 -229.399524 0.861E-03 0.391336 0.573E-02 0.008802 0.138E-03 6742.1440 20 -229.399336 0.839E-03 0.390553 0.549E-02 0.008767 0.136E-03 6921.4318 21 -229.399240 0.803E-03 0.389768 0.528E-02 0.008755 0.130E-03 6929.7404 22 -229.399278 0.767E-03 0.390210 0.505E-02 0.008757 0.124E-03 6984.3388 23 -229.399817 0.913E-03 0.393835 0.606E-02 0.008839 0.144E-03 7030.9264 24 -229.399661 0.889E-03 0.392670 0.594E-02 0.008816 0.140E-03 7123.2445 25 -229.399629 0.853E-03 0.392323 0.570E-02 0.008814 0.134E-03 7143.7124 26 -229.399549 0.824E-03 0.391770 0.550E-02 0.008802 0.130E-03 7187.1704 27 -229.399449 0.798E-03 0.391116 0.534E-02 0.008787 0.126E-03 7344.2685 28 -229.399241 0.797E-03 0.389515 0.539E-02 0.008759 0.124E-03 7478.5237 29 -229.399593 0.847E-03 0.392183 0.585E-02 0.008806 0.129E-03 7614.2468 30 -229.399367 0.848E-03 0.390555 0.588E-02 0.008772 0.129E-03 7748.4784 31 -229.399214 0.835E-03 0.389687 0.576E-02 0.008745 0.127E-03 7786.8091 32 -229.399085 0.818E-03 0.388707 0.566E-02 0.008729 0.124E-03 7894.9699 33 -229.398991 0.797E-03 0.387972 0.552E-02 0.008717 0.121E-03 7931.8553 34 -229.398884 0.781E-03 0.387400 0.538E-02 0.008697 0.119E-03 8087.2469 35 -229.398849 0.759E-03 0.387221 0.524E-02 0.008690 0.116E-03 8107.1211 36 -229.398697 0.753E-03 0.386192 0.519E-02 0.008666 0.115E-03 8201.9984 37 -229.398640 0.735E-03 0.385838 0.506E-02 0.008657 0.112E-03 8206.0392 38 -229.398938 0.777E-03 0.387403 0.518E-02 0.008712 0.123E-03 8252.6004 39 -229.399033 0.763E-03 0.387859 0.507E-02 0.008731 0.121E-03 8293.1717 40 -229.399049 0.744E-03 0.388011 0.494E-02 0.008732 0.118E-03 8357.9169 41 -229.399148 0.732E-03 0.388615 0.486E-02 0.008749 0.116E-03 8467.4920 42 -229.399038 0.722E-03 0.388001 0.477E-02 0.008731 0.115E-03 8563.6760 43 -229.399210 0.726E-03 0.389146 0.480E-02 0.008757 0.115E-03 8679.8855 44 -229.399066 0.724E-03 0.388100 0.480E-02 0.008737 0.114E-03 8706.7827 45 -229.398877 0.734E-03 0.386732 0.489E-02 0.008711 0.115E-03 8779.8889 46 -229.398853 0.718E-03 0.386651 0.479E-02 0.008705 0.113E-03 8786.4098 47 -229.398699 0.719E-03 0.385730 0.477E-02 0.008679 0.113E-03 8889.8956 48 -229.398801 0.712E-03 0.386620 0.476E-02 0.008690 0.111E-03 8930.8687 49 -229.398707 0.703E-03 0.385977 0.471E-02 0.008676 0.110E-03 8970.8293 50 -229.398800 0.695E-03 0.386612 0.466E-02 0.008691 0.109E-03 9039.6680 51 -229.398778 0.683E-03 0.386276 0.458E-02 0.008692 0.107E-03 9077.1313 52 -229.398682 0.677E-03 0.385601 0.454E-02 0.008678 0.106E-03 9116.1104 53 -229.398735 0.666E-03 0.385909 0.447E-02 0.008687 0.104E-03 9149.3421 54 -229.398777 0.655E-03 0.386103 0.439E-02 0.008695 0.102E-03 9181.0861 55 -229.398925 0.658E-03 0.387147 0.442E-02 0.008717 0.102E-03 9217.9862 56 -229.398925 0.646E-03 0.387248 0.434E-02 0.008715 0.101E-03 9243.3309 57 -229.398873 0.637E-03 0.386989 0.427E-02 0.008705 0.994E-04 9254.9376 58 -229.398831 0.627E-03 0.386836 0.420E-02 0.008696 0.980E-04 9302.7771 59 -229.398952 0.628E-03 0.387703 0.422E-02 0.008713 0.979E-04 9346.9583 60 -229.398878 0.622E-03 0.387177 0.418E-02 0.008703 0.969E-04 9366.5444 61 -229.398900 0.612E-03 0.387492 0.413E-02 0.008702 0.953E-04 9400.8322 62 -229.398970 0.607E-03 0.387934 0.409E-02 0.008713 0.944E-04 9432.3734 63 -229.398986 0.597E-03 0.388114 0.403E-02 0.008714 0.929E-04 9498.9590 64 -229.399196 0.625E-03 0.389453 0.419E-02 0.008747 0.973E-04 9516.3493 65 -229.399150 0.617E-03 0.389179 0.413E-02 0.008739 0.962E-04 9536.0117 67 -229.399077 0.600E-03 0.388705 0.402E-02 0.008729 0.936E-04 9575.9127 68 -229.399083 0.591E-03 0.388777 0.396E-02 0.008729 0.922E-04 9631.9204 69 -229.399048 0.584E-03 0.388553 0.391E-02 0.008725 0.909E-04 9662.6863 70 -229.399130 0.581E-03 0.389067 0.389E-02 0.008738 0.906E-04 9684.2952 71 -229.399178 0.574E-03 0.389392 0.383E-02 0.008746 0.896E-04 9725.7083 72 -229.399124 0.568E-03 0.389127 0.379E-02 0.008736 0.889E-04 9730.3300 73 -229.399180 0.563E-03 0.389472 0.375E-02 0.008745 0.882E-04 9765.3673 74 -229.399250 0.560E-03 0.389945 0.373E-02 0.008756 0.876E-04 9826.3613 75 -229.399253 0.552E-03 0.389947 0.368E-02 0.008756 0.864E-04 9836.6032 76 -229.399310 0.548E-03 0.390317 0.365E-02 0.008765 0.857E-04 9871.3201 77 -229.399274 0.542E-03 0.390049 0.361E-02 0.008760 0.847E-04 9916.8459 78 -229.399300 0.537E-03 0.390186 0.357E-02 0.008764 0.839E-04 9964.6194 80 -229.399316 0.523E-03 0.390329 0.349E-02 0.008766 0.819E-04 10002.7160 81 -229.399275 0.518E-03 0.390115 0.345E-02 0.008758 0.812E-04 10027.9981 82 -229.399359 0.519E-03 0.390858 0.349E-02 0.008769 0.809E-04 10072.5579 83 -229.399352 0.513E-03 0.390696 0.345E-02 0.008770 0.799E-04 10074.1338 84 -229.399441 0.514E-03 0.391287 0.346E-02 0.008784 0.801E-04 10090.4130 85 -229.399422 0.508E-03 0.391047 0.343E-02 0.008783 0.792E-04 10139.7180 86 -229.399378 0.505E-03 0.390735 0.341E-02 0.008777 0.785E-04 10170.0528 87 -229.399346 0.500E-03 0.390518 0.338E-02 0.008772 0.777E-04 10198.4390 89 -229.399580 0.516E-03 0.392134 0.349E-02 0.008806 0.798E-04 10225.8686 90 -229.399564 0.510E-03 0.392019 0.345E-02 0.008804 0.789E-04 10246.4224 91 -229.399627 0.509E-03 0.392505 0.345E-02 0.008813 0.785E-04 10285.5406 92 -229.399770 0.523E-03 0.393518 0.356E-02 0.008834 0.805E-04 10313.2917 93 -229.399758 0.518E-03 0.393439 0.352E-02 0.008832 0.797E-04 10343.1150 94 -229.399891 0.529E-03 0.394426 0.362E-02 0.008851 0.810E-04 10346.6802 95 -229.399925 0.525E-03 0.394672 0.359E-02 0.008855 0.802E-04 10372.3834 96 -229.399915 0.520E-03 0.394670 0.356E-02 0.008852 0.794E-04 10399.0808 97 -229.399922 0.514E-03 0.394807 0.352E-02 0.008852 0.786E-04 10433.0829 98 -229.400002 0.515E-03 0.395368 0.353E-02 0.008864 0.788E-04 10455.0178 100 -229.400021 0.509E-03 0.395555 0.349E-02 0.008865 0.776E-04 10479.3934 101 -229.400105 0.510E-03 0.396112 0.350E-02 0.008878 0.780E-04 10485.0891 103 -229.400064 0.503E-03 0.395774 0.346E-02 0.008873 0.768E-04 10519.2500 104 -229.400096 0.499E-03 0.396051 0.344E-02 0.008877 0.761E-04 10567.8080 105 -229.400134 0.496E-03 0.396284 0.341E-02 0.008883 0.756E-04 10592.2474 106 -229.400118 0.492E-03 0.396241 0.338E-02 0.008879 0.750E-04 10601.7848 107 -229.400107 0.487E-03 0.396160 0.335E-02 0.008878 0.743E-04 10607.0268 109 -229.400120 0.479E-03 0.396218 0.331E-02 0.008880 0.730E-04 10626.2377 110 -229.400123 0.475E-03 0.396269 0.328E-02 0.008880 0.723E-04 10664.4980 111 -229.400132 0.471E-03 0.396331 0.325E-02 0.008881 0.717E-04 10693.1977 113 -229.400095 0.470E-03 0.395993 0.325E-02 0.008877 0.713E-04 10741.7779 114 -229.400109 0.465E-03 0.396126 0.321E-02 0.008879 0.705E-04 10776.7737 115 -229.400110 0.461E-03 0.396142 0.319E-02 0.008878 0.699E-04 10803.2207 118 -229.400094 0.452E-03 0.396026 0.313E-02 0.008876 0.684E-04 10827.3143 119 -229.400095 0.448E-03 0.395990 0.310E-02 0.008877 0.678E-04 10833.8862 120 -229.400030 0.449E-03 0.395517 0.311E-02 0.008867 0.679E-04 10862.7263 122 -229.399944 0.445E-03 0.394951 0.309E-02 0.008855 0.674E-04 10927.7058 123 -229.399924 0.442E-03 0.394773 0.307E-02 0.008852 0.669E-04 10957.0902 124 -229.399910 0.439E-03 0.394606 0.305E-02 0.008852 0.664E-04 10985.2182 125 -229.399964 0.439E-03 0.395081 0.306E-02 0.008858 0.661E-04 11013.0508 126 -229.399983 0.436E-03 0.395200 0.304E-02 0.008861 0.657E-04 11042.9942 127 -229.399937 0.435E-03 0.394844 0.304E-02 0.008854 0.654E-04 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1037 -229.399765 0.139E-03 0.393830 0.954E-03 0.008825 0.214E-04 19080.9968 1042 -229.399763 0.139E-03 0.393822 0.950E-03 0.008825 0.213E-04 19084.6943 1044 -229.399761 0.138E-03 0.393804 0.949E-03 0.008824 0.212E-04 19101.0996 1047 -229.399770 0.138E-03 0.393876 0.947E-03 0.008826 0.212E-04 19116.9358 1054 -229.399759 0.138E-03 0.393795 0.945E-03 0.008824 0.211E-04 19120.0405 1057 -229.399762 0.137E-03 0.393823 0.943E-03 0.008825 0.211E-04 19123.0347 1058 -229.399764 0.137E-03 0.393831 0.942E-03 0.008825 0.211E-04 19161.2867 1061 -229.399775 0.137E-03 0.393915 0.941E-03 0.008826 0.211E-04 19163.9531 1062 -229.399772 0.137E-03 0.393892 0.941E-03 0.008826 0.210E-04 19169.4735 1067 -229.399762 0.137E-03 0.393816 0.939E-03 0.008824 0.210E-04 19186.6279 1070 -229.399759 0.137E-03 0.393781 0.938E-03 0.008824 0.209E-04 19202.5959 1076 -229.399763 0.136E-03 0.393808 0.933E-03 0.008825 0.208E-04 19205.3593 1077 -229.399767 0.136E-03 0.393829 0.933E-03 0.008826 0.208E-04 19213.2890 1078 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0.134E-03 0.394046 0.915E-03 0.008831 0.205E-04 19375.9137 1122 -229.399806 0.134E-03 0.394092 0.915E-03 0.008832 0.205E-04 19412.6035 1123 -229.399804 0.134E-03 0.394074 0.914E-03 0.008832 0.205E-04 19419.5668 1125 -229.399812 0.133E-03 0.394128 0.914E-03 0.008833 0.205E-04 19423.7721 1127 -229.399816 0.133E-03 0.394156 0.913E-03 0.008833 0.205E-04 19445.3350 1128 -229.399815 0.133E-03 0.394147 0.912E-03 0.008833 0.204E-04 19449.2836 1130 -229.399808 0.133E-03 0.394110 0.911E-03 0.008832 0.204E-04 19455.5191 1141 -229.399799 0.132E-03 0.394041 0.905E-03 0.008831 0.203E-04 19466.1033 1144 -229.399803 0.132E-03 0.394076 0.905E-03 0.008831 0.203E-04 19504.6003 1149 -229.399798 0.132E-03 0.394042 0.903E-03 0.008830 0.202E-04 19507.7067 1152 -229.399791 0.132E-03 0.393990 0.902E-03 0.008829 0.202E-04 19526.7512 1154 -229.399791 0.131E-03 0.393978 0.900E-03 0.008830 0.202E-04 19537.5076 1155 -229.399787 0.131E-03 0.393952 0.900E-03 0.008829 0.202E-04 19541.1682 1163 -229.399797 0.131E-03 0.394001 0.896E-03 0.008831 0.201E-04 19542.7302 1165 -229.399805 0.131E-03 0.394049 0.895E-03 0.008832 0.201E-04 19545.5144 1166 -229.399809 0.131E-03 0.394073 0.895E-03 0.008833 0.201E-04 19577.1502 1167 -229.399811 0.131E-03 0.394089 0.894E-03 0.008833 0.201E-04 19584.3650 1168 -229.399811 0.131E-03 0.394079 0.893E-03 0.008833 0.201E-04 19594.4563 1175 -229.399812 0.130E-03 0.394100 0.892E-03 0.008833 0.200E-04 19615.9469 1176 -229.399814 0.130E-03 0.394113 0.891E-03 0.008833 0.200E-04 19618.1789 1178 -229.399815 0.130E-03 0.394127 0.890E-03 0.008834 0.200E-04 19622.3589 1179 -229.399810 0.130E-03 0.394090 0.890E-03 0.008833 0.200E-04 19625.0801 1188 -229.399811 0.129E-03 0.394087 0.885E-03 0.008833 0.199E-04 19627.2204 1190 -229.399807 0.129E-03 0.394062 0.885E-03 0.008833 0.199E-04 19661.0231 1192 -229.399809 0.129E-03 0.394078 0.885E-03 0.008833 0.199E-04 19675.9318 1193 -229.399809 0.129E-03 0.394074 0.885E-03 0.008833 0.198E-04 19681.4269 1197 -229.399803 0.129E-03 0.394029 0.883E-03 0.008832 0.198E-04 19697.0737 1199 -229.399793 0.129E-03 0.393963 0.883E-03 0.008831 0.198E-04 19711.7900 1207 -229.399800 0.128E-03 0.394003 0.879E-03 0.008832 0.197E-04 19715.4682 1209 -229.399801 0.128E-03 0.394011 0.878E-03 0.008832 0.197E-04 19751.9725 1215 -229.399793 0.128E-03 0.393951 0.875E-03 0.008831 0.196E-04 19753.2354 1216 -229.399791 0.128E-03 0.393939 0.874E-03 0.008830 0.196E-04 19761.6347 1218 -229.399793 0.128E-03 0.393954 0.873E-03 0.008831 0.196E-04 19765.7617 1225 -229.399800 0.127E-03 0.393995 0.872E-03 0.008832 0.195E-04 19781.0906 1226 -229.399798 0.127E-03 0.393983 0.871E-03 0.008832 0.195E-04 19784.1305 1228 -229.399802 0.127E-03 0.394013 0.870E-03 0.008832 0.195E-04 19793.4199 1229 -229.399805 0.127E-03 0.394035 0.870E-03 0.008833 0.195E-04 19796.1617 1238 -229.399810 0.127E-03 0.394062 0.867E-03 0.008834 0.195E-04 19810.2909 1239 -229.399815 0.127E-03 0.394098 0.867E-03 0.008835 0.195E-04 19836.1772 1242 -229.399819 0.126E-03 0.394125 0.866E-03 0.008835 0.194E-04 19847.1068 1243 -229.399816 0.126E-03 0.394110 0.865E-03 0.008835 0.194E-04 19848.2915 1246 -229.399821 0.126E-03 0.394134 0.862E-03 0.008836 0.193E-04 19866.4725 1247 -229.399815 0.126E-03 0.394098 0.862E-03 0.008835 0.193E-04 19868.0481 1248 -229.399812 0.126E-03 0.394077 0.861E-03 0.008834 0.193E-04 19871.2312 1252 -229.399813 0.126E-03 0.394082 0.860E-03 0.008834 0.193E-04 19880.4351 1261 -229.399803 0.125E-03 0.394011 0.857E-03 0.008833 0.192E-04 19887.8316 1262 -229.399799 0.125E-03 0.393985 0.857E-03 0.008832 0.192E-04 19920.1332 1267 -229.399794 0.125E-03 0.393939 0.856E-03 0.008832 0.192E-04 19933.8650 1272 -229.399791 0.125E-03 0.393925 0.853E-03 0.008831 0.192E-04 19952.2953 1273 -229.399794 0.125E-03 0.393952 0.853E-03 0.008832 0.192E-04 19960.1762 1274 -229.399790 0.125E-03 0.393923 0.853E-03 0.008831 0.191E-04 19967.0540 1281 -229.399790 0.124E-03 0.393924 0.850E-03 0.008831 0.191E-04 19968.6278 1283 -229.399791 0.124E-03 0.393929 0.850E-03 0.008831 0.191E-04 20004.1266 1286 -229.399788 0.124E-03 0.393912 0.848E-03 0.008830 0.190E-04 20017.7522 1287 -229.399788 0.124E-03 0.393910 0.847E-03 0.008831 0.190E-04 20018.7824 1293 -229.399785 0.123E-03 0.393882 0.844E-03 0.008830 0.190E-04 20033.6541 1295 -229.399786 0.123E-03 0.393888 0.844E-03 0.008830 0.189E-04 20039.6583 1296 -229.399796 0.124E-03 0.393954 0.846E-03 0.008832 0.190E-04 20044.4132 1297 -229.399797 0.123E-03 0.393960 0.845E-03 0.008832 0.190E-04 20051.9486 1304 -229.399798 0.123E-03 0.393963 0.843E-03 0.008832 0.189E-04 20088.3128 1311 -229.399791 0.123E-03 0.393913 0.839E-03 0.008831 0.189E-04 20109.4468 1318 -229.399786 0.122E-03 0.393892 0.836E-03 0.008830 0.188E-04 20129.3321 1323 -229.399787 0.122E-03 0.393880 0.835E-03 0.008831 0.188E-04 20134.8156 1324 -229.399788 0.122E-03 0.393898 0.834E-03 0.008831 0.188E-04 20136.8282 1334 -229.399792 0.121E-03 0.393941 0.829E-03 0.008831 0.187E-04 20142.4180 1337 -229.399786 0.121E-03 0.393924 0.825E-03 0.008830 0.186E-04 20171.1174 1340 -229.399784 0.120E-03 0.393908 0.824E-03 0.008830 0.185E-04 20192.7771 1343 -229.399775 0.120E-03 0.393847 0.823E-03 0.008828 0.185E-04 20194.1682 1346 -229.399769 0.120E-03 0.393805 0.822E-03 0.008827 0.185E-04 20202.2074 1347 -229.399770 0.120E-03 0.393814 0.821E-03 0.008827 0.185E-04 20206.9636 1349 -229.399765 0.120E-03 0.393773 0.821E-03 0.008827 0.184E-04 20218.5703 1350 -229.399766 0.120E-03 0.393776 0.820E-03 0.008827 0.184E-04 20221.6330 1362 -229.399752 0.119E-03 0.393678 0.816E-03 0.008825 0.183E-04 20224.8426 1365 -229.399751 0.119E-03 0.393684 0.815E-03 0.008824 0.183E-04 20260.1994 1369 -229.399739 0.119E-03 0.393604 0.814E-03 0.008823 0.183E-04 20274.4419 1370 -229.399748 0.119E-03 0.393665 0.815E-03 0.008824 0.183E-04 20278.5497 1372 -229.399744 0.119E-03 0.393633 0.815E-03 0.008824 0.183E-04 20294.7106 1375 -229.399743 0.119E-03 0.393631 0.814E-03 0.008823 0.183E-04 20306.1254 1386 -229.399735 0.118E-03 0.393584 0.809E-03 0.008822 0.182E-04 20342.5565 1387 -229.399734 0.118E-03 0.393577 0.808E-03 0.008822 0.182E-04 20344.6638 1393 -229.399736 0.118E-03 0.393596 0.807E-03 0.008822 0.182E-04 20361.2747 1394 -229.399737 0.118E-03 0.393603 0.806E-03 0.008822 0.182E-04 20362.9736 1399 -229.399726 0.118E-03 0.393530 0.805E-03 0.008820 0.181E-04 20378.1330 1400 -229.399727 0.118E-03 0.393543 0.804E-03 0.008820 0.181E-04 20385.6025 1402 -229.399734 0.118E-03 0.393595 0.804E-03 0.008822 0.181E-04 20391.0056 1413 -229.399732 0.117E-03 0.393581 0.801E-03 0.008821 0.180E-04 20393.1143 1414 -229.399741 0.117E-03 0.393639 0.802E-03 0.008823 0.181E-04 20399.1494 1416 -229.399743 0.117E-03 0.393643 0.801E-03 0.008823 0.181E-04 20430.2517 1421 -229.399741 0.117E-03 0.393634 0.800E-03 0.008823 0.180E-04 20447.1143 1429 -229.399747 0.117E-03 0.393672 0.798E-03 0.008824 0.180E-04 20463.3396 1430 -229.399753 0.117E-03 0.393706 0.798E-03 0.008825 0.180E-04 20475.3131 1442 -229.399761 0.116E-03 0.393749 0.789E-03 0.008826 0.178E-04 20480.5645 1443 -229.399762 0.116E-03 0.393751 0.788E-03 0.008827 0.178E-04 20521.3201 1460 -229.399768 0.115E-03 0.393788 0.784E-03 0.008828 0.177E-04 20525.0288 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 8.827215900209604E-003 ------- .. >>>>> [ RES MEM : 17.873199 GB ] [ VIRT MEM : 31.683228 GB ] <<<<< .. .. >>>>> [ WALL TIME: 189168.403173 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 20971499 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 17.873199 GB ] [ VIRT MEM : 31.683228 GB ] <<<<< .. .. >>>>> [ WALL TIME: 189168.875258 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 20971499 * pt2_n_tasks_max 638 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9241400933774729 Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.34191388 # PT2 -0.05785231 0.00011460 # rPT2 -0.05734610 0.00011360 # # E+PT2 -229.39976618 0.00011460 # E+rPT2 -229.39925997 0.00011360 # ============ ============================= N_det = 20971520 N_states = 1 * State 1 < S^2 > = 5.020285066354753E-003 E = -229.341913875803 Variance = 0.393777903062353 +/- 7.819116052544204E-004 PT norm = 9.395326444679612E-002 +/- 9.396020047149252E-005 PT2 = -5.785230558348604E-002 +/- 1.145977769607219E-004 rPT2 = -5.734609918494569E-002 +/- 1.135950489385465E-004 E+PT2 = -229.399766181386 +/- 1.145977769607219E-004 E+rPT2 = -229.399259974988 +/- 1.135950489385465E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.127055063574 Vee = 238.490816061877 Vecp = 0.000000000000000E+000 T = 229.186095362687 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0658 -229.41050393 -0.0743 -229.41031703 -0.0830 -229.40908286 -0.0907 -229.40983447 -0.0997 -229.40914710 -0.1091 -229.40876954 -0.1206 -229.40931933 =========== =================== * Number of unique alpha determinants 1190615 * Number of unique beta determinants 1191151 * Saved determinants 41943040 .. >>>>> [ RES MEM : 23.123280 GB ] [ VIRT MEM : 39.317867 GB ] <<<<< .. .. >>>>> [ WALL TIME: 190083.717160 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41943040 * Number of threads for diagonalization 128 * Memory(Gb) 65.00241658091545 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.3419138758 0.005020 0.171E-02 1 -229.3517287670 0.004702 0.138E-03 2 -229.3519043201 0.004605 0.101E-04 3 -229.3519311357 0.004607 0.120E-05 4 -229.3519354365 0.004600 0.263E-06 5 -229.3519363170 0.004591 0.503E-07 6 -229.3519364814 0.004586 0.109E-07 7 -229.3519365162 0.004585 0.240E-08 8 -229.3519365238 0.004585 0.478E-09 9 -229.3519365254 0.004585 0.965E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 65.107952 GB ] [ VIRT MEM : 95.690262 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195127.727166 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 22.920395 GB ] [ VIRT MEM : 38.971493 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195131.077916 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -229.3519365253989 * S^2 of state 1 0.4584823917695383E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 22.912312 GB ] [ VIRT MEM : 38.971493 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195387.071783 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41942995 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 21.592007 GB ] [ VIRT MEM : 35.308357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195400.685187 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41942995 * pt2_n_tasks_max 638 * PT2 Energy denominator -229.3519365253989 .. >>>>> [ RES MEM : 27.933826 GB ] [ VIRT MEM : 42.003677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195419.603153 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41942995 * Number of comb teeth 100 .. >>>>> [ RES MEM : 27.933826 GB ] [ VIRT MEM : 42.003677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195420.479593 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41942995 * pt2_n_tasks_max 638 * Number of tasks 42666497 * Number of fragmented tasks 17937 * Number of threads for PT2 128 * Memory (Gb) 36.65960717070848 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -229.403890 0.515E-02 0.359360 0.329E-01 0.007802 0.834E-03 2231.0311 4 -229.403574 0.348E-02 0.359320 0.221E-01 0.007706 0.569E-03 2770.8613 5 -229.403767 0.264E-02 0.360093 0.167E-01 0.007746 0.432E-03 3283.8353 6 -229.401967 0.285E-02 0.348287 0.183E-01 0.007466 0.457E-03 3774.2462 7 -229.401305 0.248E-02 0.343638 0.161E-01 0.007372 0.395E-03 4163.4093 8 -229.401850 0.221E-02 0.348410 0.147E-01 0.007428 0.345E-03 4652.5619 9 -229.402773 0.216E-02 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0.774E-03 0.007317 0.165E-04 36365.0964 1834 -229.401379 0.110E-03 0.347072 0.773E-03 0.007317 0.164E-04 36371.8211 1847 -229.401376 0.109E-03 0.347047 0.768E-03 0.007317 0.163E-04 36423.0770 1849 -229.401373 0.109E-03 0.347023 0.768E-03 0.007317 0.163E-04 36434.9673 1853 -229.401374 0.109E-03 0.347036 0.767E-03 0.007317 0.163E-04 36458.0465 1855 -229.401382 0.109E-03 0.347087 0.767E-03 0.007318 0.163E-04 36466.2232 1860 -229.401381 0.109E-03 0.347095 0.765E-03 0.007318 0.163E-04 36481.1664 1864 -229.401381 0.109E-03 0.347087 0.764E-03 0.007318 0.163E-04 36505.6836 1867 -229.401379 0.108E-03 0.347072 0.760E-03 0.007317 0.161E-04 36510.4185 1871 -229.401374 0.108E-03 0.347045 0.759E-03 0.007317 0.161E-04 36531.0281 1874 -229.401369 0.108E-03 0.347007 0.758E-03 0.007316 0.161E-04 36536.8753 1886 -229.401369 0.107E-03 0.346996 0.756E-03 0.007316 0.161E-04 36588.9727 1888 -229.401375 0.107E-03 0.347035 0.757E-03 0.007317 0.161E-04 36597.8267 1894 -229.401374 0.107E-03 0.347045 0.755E-03 0.007317 0.160E-04 36623.7916 1896 -229.401372 0.107E-03 0.347035 0.754E-03 0.007317 0.160E-04 36633.5538 1899 -229.401370 0.107E-03 0.347021 0.753E-03 0.007316 0.160E-04 36656.6478 1906 -229.401377 0.107E-03 0.347072 0.752E-03 0.007317 0.160E-04 36674.7928 1912 -229.401378 0.106E-03 0.347085 0.751E-03 0.007317 0.159E-04 36696.5620 1913 -229.401376 0.106E-03 0.347077 0.750E-03 0.007317 0.159E-04 36700.0327 1925 -229.401388 0.106E-03 0.347150 0.748E-03 0.007319 0.159E-04 36765.8854 1928 -229.401387 0.106E-03 0.347150 0.747E-03 0.007319 0.159E-04 36767.9041 1935 -229.401399 0.106E-03 0.347226 0.748E-03 0.007320 0.159E-04 36795.1158 1946 -229.401395 0.106E-03 0.347185 0.748E-03 0.007320 0.158E-04 36819.7295 1949 -229.401397 0.106E-03 0.347202 0.747E-03 0.007320 0.158E-04 36838.9722 1950 -229.401392 0.106E-03 0.347167 0.747E-03 0.007320 0.158E-04 36840.7636 1957 -229.401391 0.106E-03 0.347175 0.745E-03 0.007319 0.158E-04 36860.1290 1958 -229.401395 0.106E-03 0.347204 0.745E-03 0.007320 0.158E-04 36871.4487 1975 -229.401394 0.105E-03 0.347206 0.744E-03 0.007319 0.157E-04 36939.7137 1986 -229.401387 0.105E-03 0.347156 0.741E-03 0.007318 0.157E-04 36960.5703 1987 -229.401383 0.105E-03 0.347131 0.741E-03 0.007318 0.157E-04 36962.7310 1994 -229.401370 0.105E-03 0.347037 0.740E-03 0.007316 0.157E-04 36987.4142 2000 -229.401367 0.105E-03 0.347014 0.740E-03 0.007316 0.156E-04 37013.1002 2009 -229.401369 0.104E-03 0.347023 0.737E-03 0.007316 0.156E-04 37024.8517 2013 -229.401373 0.104E-03 0.347060 0.736E-03 0.007317 0.156E-04 37036.3287 2027 -229.401373 0.104E-03 0.347055 0.734E-03 0.007317 0.155E-04 37096.7161 2028 -229.401371 0.104E-03 0.347040 0.733E-03 0.007316 0.155E-04 37099.6145 2029 -229.401372 0.104E-03 0.347051 0.733E-03 0.007316 0.155E-04 37102.6930 2034 -229.401369 0.104E-03 0.347030 0.732E-03 0.007316 0.155E-04 37124.2043 2035 -229.401370 0.104E-03 0.347035 0.731E-03 0.007316 0.155E-04 37126.4508 2045 -229.401372 0.103E-03 0.347040 0.729E-03 0.007316 0.154E-04 37151.1837 2047 -229.401368 0.103E-03 0.347020 0.728E-03 0.007316 0.154E-04 37169.2734 2050 -229.401368 0.103E-03 0.347017 0.727E-03 0.007316 0.154E-04 37177.4211 2052 -229.401368 0.103E-03 0.347022 0.726E-03 0.007316 0.154E-04 37188.1491 2054 -229.401370 0.103E-03 0.347034 0.726E-03 0.007316 0.154E-04 37198.4202 2068 -229.401374 0.103E-03 0.347040 0.725E-03 0.007317 0.154E-04 37200.3761 2069 -229.401376 0.103E-03 0.347053 0.725E-03 0.007318 0.154E-04 37268.0570 2070 -229.401374 0.103E-03 0.347034 0.725E-03 0.007317 0.154E-04 37277.3204 2078 -229.401389 0.103E-03 0.347139 0.726E-03 0.007320 0.154E-04 37294.9055 2087 -229.401382 0.103E-03 0.347090 0.724E-03 0.007319 0.153E-04 37317.1882 2090 -229.401378 0.102E-03 0.347067 0.723E-03 0.007318 0.153E-04 37335.4364 2093 -229.401376 0.102E-03 0.347051 0.722E-03 0.007317 0.153E-04 37344.3181 2095 -229.401377 0.102E-03 0.347057 0.721E-03 0.007318 0.153E-04 37352.6861 2097 -229.401373 0.102E-03 0.347035 0.721E-03 0.007317 0.153E-04 37362.3310 2118 -229.401368 0.102E-03 0.347011 0.717E-03 0.007316 0.152E-04 37429.3804 2119 -229.401368 0.102E-03 0.347010 0.716E-03 0.007316 0.152E-04 37432.2616 2121 -229.401366 0.101E-03 0.347002 0.716E-03 0.007316 0.152E-04 37439.1936 2124 -229.401365 0.101E-03 0.346995 0.715E-03 0.007316 0.152E-04 37456.4306 2125 -229.401365 0.101E-03 0.346990 0.715E-03 0.007316 0.151E-04 37464.3010 2132 -229.401358 0.101E-03 0.346943 0.714E-03 0.007315 0.151E-04 37484.4618 2136 -229.401360 0.101E-03 0.346961 0.713E-03 0.007315 0.151E-04 37495.1288 2137 -229.401363 0.101E-03 0.346984 0.713E-03 0.007315 0.151E-04 37497.7676 2139 -229.401357 0.101E-03 0.346949 0.713E-03 0.007314 0.151E-04 37511.7856 2143 -229.401355 0.101E-03 0.346934 0.712E-03 0.007314 0.151E-04 37513.2732 2146 -229.401354 0.101E-03 0.346929 0.711E-03 0.007314 0.151E-04 37523.4729 2164 -229.401346 0.100E-03 0.346870 0.707E-03 0.007313 0.150E-04 37532.2367 2165 -229.401345 0.100E-03 0.346862 0.707E-03 0.007312 0.150E-04 37596.9279 2166 -229.401349 0.100E-03 0.346888 0.707E-03 0.007313 0.150E-04 37598.2936 2169 -229.401348 0.100E-03 0.346889 0.706E-03 0.007313 0.150E-04 37603.6938 2175 -229.401348 0.999E-04 0.346890 0.704E-03 0.007313 0.149E-04 37623.5306 2177 -229.401342 0.999E-04 0.346845 0.705E-03 0.007312 0.149E-04 37640.8526 2184 -229.401345 0.997E-04 0.346852 0.703E-03 0.007313 0.149E-04 37648.1741 2187 -229.401350 0.996E-04 0.346884 0.702E-03 0.007313 0.149E-04 37678.9660 2196 -229.401350 0.994E-04 0.346879 0.700E-03 0.007314 0.149E-04 37688.7265 2220 -229.401344 0.985E-04 0.346835 0.694E-03 0.007313 0.147E-04 37693.8070 2221 -229.401342 0.985E-04 0.346823 0.694E-03 0.007312 0.147E-04 37779.5746 2247 -229.401341 0.976E-04 0.346827 0.688E-03 0.007312 0.146E-04 37786.1973 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 7.310697851504682E-003 ------- .. >>>>> [ RES MEM : 29.651493 GB ] [ VIRT MEM : 45.740704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 233494.634521 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41942995 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 29.651493 GB ] [ VIRT MEM : 45.740704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 233495.597066 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41942995 * pt2_n_tasks_max 638 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9352784597008040 Summary at N_det = 41943040 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.35193653 # PT2 -0.04939548 0.00009747 # rPT2 -0.04903698 0.00009676 # # E+PT2 -229.40133200 0.00009747 # E+rPT2 -229.40097351 0.00009676 # ============ ============================= N_det = 41943040 N_states = 1 * State 1 < S^2 > = 4.584823917695383E-003 E = -229.351936525399 Variance = 0.346760994749850 +/- 6.868754705575541E-004 PT norm = 8.550261897453600E-002 +/- 8.523175239126253E-005 PT2 = -4.939547718166457E-002 +/- 9.747088117120019E-005 rPT2 = -4.903698261819346E-002 +/- 9.676347265952406E-005 E+PT2 = -229.401332002581 +/- 9.747088117120019E-005 E+rPT2 = -229.400973508017 +/- 9.676347265952406E-005 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.133209737990 Vee = 238.466191199443 Vecp = 0.000000000000000E+000 T = 229.206852249941 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0573 -229.41108607 -0.0658 -229.41081910 -0.0743 -229.41060677 -0.0830 -229.40976808 -0.0907 -229.41010990 -0.0997 -229.40958087 -0.1091 -229.40923009 =========== =================== * Number of unique alpha determinants 2040436 * Number of unique beta determinants 2041267 * Saved determinants 83886080 .. >>>>> [ RES MEM : 44.112999 GB ] [ VIRT MEM : 63.806740 GB ] <<<<< .. .. >>>>> [ WALL TIME: 236282.125231 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83886080 * Number of threads for diagonalization 128 * Memory(Gb) 128.2146193832159 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.3519365254 0.004585 0.156E-02 1 -229.3612505234 0.003964 0.190E-03 2 -229.3614474405 0.003984 0.142E-04 3 -229.3614808491 0.003991 0.137E-05 4 -229.3614853125 0.003993 0.299E-06 5 -229.3614863467 0.003989 0.584E-07 6 -229.3614865493 0.003985 0.134E-07 7 -229.3614865956 0.003984 0.307E-08 8 -229.3614866065 0.003984 0.670E-09 9 -229.3614866089 0.003984 0.145E-09