diff --git a/benzene/cc-pvdz/benzene.fc.out b/benzene/cc-pvdz/benzene.fc.out new file mode 100644 index 0000000..ee22704 --- /dev/null +++ b/benzene/cc-pvdz/benzene.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4, 5, 6) +Inactive +Active : (7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114) +Virtual +Deleted diff --git a/benzene/cc-pvdz/benzene.fci.out b/benzene/cc-pvdz/benzene.fci.out new file mode 100644 index 0000000..0feeb40 --- /dev/null +++ b/benzene/cc-pvdz/benzene.fci.out @@ -0,0 +1,4334 @@ +Date: 24/10/2020 12:23:30 +=============== +Quantum Package +=============== + +Git Commit: Fixed NaN bug in DIIS +Git Date : Wed Sep 2 18:48:45 2020 +0200 +Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 +EZFIO Dir : benzene + + +Task server running : tcp://172.28.1.114:41279 +* mo_num 114 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.022223 s ] [ CPU TIME: 1.206902 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037304 s ] [ CPU TIME: 1.959963 s ] <<<<< .. + +* N_int 2 + MO map initialized: 21487290 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048208 s ] [ CPU TIME: 2.505745 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050177 s ] [ CPU TIME: 2.604758 s ] <<<<< .. + + AO map initialized : 26357430 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063908 s ] [ CPU TIME: 3.285688 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019943 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067623 s ] [ CPU TIME: 3.510860 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019978 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072879 s ] [ CPU TIME: 3.817041 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020031 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077235 s ] [ CPU TIME: 4.063409 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020214 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.081541 s ] [ CPU TIME: 4.329864 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020214 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.082714 s ] [ CPU TIME: 4.404233 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021679 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.202396 s ] [ CPU TIME: 11.137991 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021820 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.210955 s ] [ CPU TIME: 11.669112 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021847 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.215166 s ] [ CPU TIME: 11.930574 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021858 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.218166 s ] [ CPU TIME: 12.117601 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.736881 0.000000 +C 6.000000 -0.638158 0.368441 0.000000 +C 6.000000 -0.638158 -0.368441 0.000000 +C 6.000000 0.000000 -0.736881 0.000000 +C 6.000000 0.638158 -0.368441 0.000000 +C 6.000000 0.638158 0.368441 0.000000 +H 1.000000 -1.133348 0.654339 0.000000 +H 1.000000 -1.133348 -0.654339 0.000000 +H 1.000000 0.000000 -1.308677 0.000000 +H 1.000000 1.133348 -0.654339 0.000000 +H 1.000000 1.133348 0.654339 0.000000 +H 1.000000 0.000000 1.308677 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 163.234077453613 MB + Number of AO integrals : 13834782 + cpu time : 606.640856000000 s + wall time : 9.67533707618713 s ( x 62.6997128082555 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.179939 GB ] [ VIRT MEM : 5.309246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.793299 s ] [ CPU TIME: 611.490287 s ] <<<<< .. + + Buffers : 51.06487 MB / core + 5.833333 % in 5.47529196739197 s 239.675399780273 MB + Molecular integrals provided: + Size of MO map 238.153545379639 MB + Number of MO integrals: 12399421 + cpu time : 459.527020000000 s + wall time : 7.97700095176697 s ( x 57.6064893032527 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.963825 GB ] [ VIRT MEM : 6.155640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.737784 s ] [ CPU TIME: 1070.742535 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.963825 GB ] [ VIRT MEM : 6.155640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.739599 s ] [ CPU TIME: 1070.868067 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.964569 GB ] [ VIRT MEM : 6.159550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.751974 s ] [ CPU TIME: 1071.731832 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.964569 GB ] [ VIRT MEM : 6.159550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.752747 s ] [ CPU TIME: 1071.786431 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.967587 GB ] [ VIRT MEM : 6.159550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.760434 s ] [ CPU TIME: 1072.328494 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.967865 GB ] [ VIRT MEM : 6.159550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.781490 s ] [ CPU TIME: 1073.778055 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.967865 GB ] [ VIRT MEM : 6.159550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.782260 s ] [ CPU TIME: 1073.832702 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.967865 GB ] [ VIRT MEM : 6.162537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.783550 s ] [ CPU TIME: 1073.917214 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.981236 GB ] [ VIRT MEM : 6.185997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.786202 s ] [ CPU TIME: 1074.101235 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.981236 GB ] [ VIRT MEM : 6.185997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.787054 s ] [ CPU TIME: 1074.161315 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.981236 GB ] [ VIRT MEM : 6.185997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.788979 s ] [ CPU TIME: 1074.296264 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.981236 GB ] [ VIRT MEM : 6.185997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.789735 s ] [ CPU TIME: 1074.349616 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 2.313694 GB ] [ VIRT MEM : 8.083466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.552442 s ] [ CPU TIME: 1120.333081 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 2.313946 GB ] [ VIRT MEM : 8.083466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.569986 s ] [ CPU TIME: 1120.847619 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.316864 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.609756 s ] [ CPU TIME: 1122.259319 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.316864 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.611298 s ] [ CPU TIME: 1122.366335 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 2.317562 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.631155 s ] [ CPU TIME: 1123.711040 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.317562 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.633460 s ] [ CPU TIME: 1123.870371 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.317730 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.641543 s ] [ CPU TIME: 1124.432937 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.317730 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.642309 s ] [ CPU TIME: 1124.486500 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.317730 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.643465 s ] [ CPU TIME: 1124.566335 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 2.317730 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.644569 s ] [ CPU TIME: 1124.642724 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.317730 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.644927 s ] [ CPU TIME: 1124.668072 s ] <<<<< .. + +* Nuclear repulsion energy 385.2770194060182 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.317730 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.646025 s ] [ CPU TIME: 1124.743899 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.322845 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.654381 s ] [ CPU TIME: 1125.324683 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.322845 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.655152 s ] [ CPU TIME: 1125.378896 s ] <<<<< .. + +* Target maximum memory (GB) 170 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.322845 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.671332 s ] [ CPU TIME: 1126.493879 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.323746 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.689400 s ] [ CPU TIME: 1127.768428 s ] <<<<< .. + +* Energy of state 1 -216.8070221366482 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.323856 GB ] [ VIRT MEM : 8.152935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.735519 s ] [ CPU TIME: 1131.024369 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.323856 GB ] [ VIRT MEM : 8.152935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.736384 s ] [ CPU TIME: 1131.085567 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.323856 GB ] [ VIRT MEM : 8.159832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.738551 s ] [ CPU TIME: 1131.239115 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.323856 GB ] [ VIRT MEM : 8.159832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.739023 s ] [ CPU TIME: 1131.272939 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 2.323856 GB ] [ VIRT MEM : 8.159832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.739421 s ] [ CPU TIME: 1131.300589 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.8070221366482 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 108 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.326042 GB ] [ VIRT MEM : 8.167572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.775317 s ] [ CPU TIME: 1133.185429 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.326061 GB ] [ VIRT MEM : 8.167572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.681341 s ] [ CPU TIME: 1146.543416 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.326061 GB ] [ VIRT MEM : 8.167572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.686768 s ] [ CPU TIME: 1146.912008 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.326099 GB ] [ VIRT MEM : 8.167580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.727730 s ] [ CPU TIME: 1149.811728 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3834801140201536E-10 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.80702214 +# PT2 -0.75894505 0.00000000 +# rPT2 -0.63220275 0.00000000 +# +# E+PT2 -217.56596718 0.00000000 +# E+rPT2 -217.43922488 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -216.807022136648 + Variance = 3.68741675394385 + PT norm = 0.447746916161637 + PT2 = -0.758945047137111 + rPT2 = -0.632202746813902 + E+PT2 = -217.565967183785 +/- 0.000000000000000E+000 + E+rPT2 = -217.439224883462 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.326099 GB ] [ VIRT MEM : 8.167580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.729485 s ] [ CPU TIME: 1149.937648 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 = 385.277019406018 + Ven = -1317.16762868308 + Vee = 441.561003175292 + Vecp = 0.000000000000000E+000 + T = 273.522583965117 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.330292 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.748620 s ] [ CPU TIME: 1151.287630 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.330292 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.751978 s ] [ CPU TIME: 1151.518044 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.330292 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.755146 s ] [ CPU TIME: 1151.735829 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.330688 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.778561 s ] [ CPU TIME: 1153.372196 s ] <<<<< .. + +* Energy of state 1 -216.8115185221154 +* S^2 of state 1 0.3280487733987781E-02 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.330856 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.826426 s ] [ CPU TIME: 1156.761973 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 2.330856 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.826814 s ] [ CPU TIME: 1156.790720 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.8115185221154 + +.. >>>>> [ RES MEM : 2.334377 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.833065 s ] [ CPU TIME: 1157.238874 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 2.334377 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.833466 s ] [ CPU TIME: 1157.267682 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7062585465610028E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -217.5618997123 0.00 3.6716165064 0.1959295892 0.5381 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.337257 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.390377 s ] [ CPU TIME: 1173.582172 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 2.337257 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.390767 s ] [ CPU TIME: 1173.610119 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7115183081566548E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.81151852 +# PT2 -0.75038119 0.00000000 +# rPT2 -0.62744596 0.00000000 +# +# E+PT2 -217.56189971 0.00000000 +# E+rPT2 -217.43896448 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 3.280487733987781E-003 + E = -216.811518522115 + Variance = 3.67161650644690 + PT norm = 0.442639344374302 + PT2 = -0.750381190231967 + rPT2 = -0.627445960879171 + E+PT2 = -217.561899712347 +/- 0.000000000000000E+000 + E+rPT2 = -217.438964482995 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1317.13604666421 + Vee = 441.526930278045 + Vecp = 0.000000000000000E+000 + T = 273.520578458036 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6322 -217.40461624 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.337273 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.430702 s ] [ CPU TIME: 1176.361271 s ] <<<<< .. + +* Energy of state 1 -216.8162670400654 +* S^2 of state 1 0.8297859230597036E-02 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.337444 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.481706 s ] [ CPU TIME: 1179.940249 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 2.337444 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.482095 s ] [ CPU TIME: 1179.968391 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.8162670400654 + +.. >>>>> [ RES MEM : 2.337444 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.485791 s ] [ CPU TIME: 1180.229769 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 2.337444 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.486178 s ] [ CPU TIME: 1180.257498 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7116737589240074E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -217.5566552439 0.00 3.6525771366 0.1909485713 0.5929 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.337650 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.099385 s ] [ CPU TIME: 1199.483113 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 2.337650 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.099758 s ] [ CPU TIME: 1199.511587 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1465295164676987E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.81626704 +# PT2 -0.74038820 0.00000000 +# rPT2 -0.62167941 0.00000000 +# +# E+PT2 -217.55665524 0.00000000 +# E+rPT2 -217.43794645 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 8.297859230597036E-003 + E = -216.816267040065 + Variance = 3.65257713663556 + PT norm = 0.436976625543271 + PT2 = -0.740388203812544 + rPT2 = -0.621679408895277 + E+PT2 = -217.556655243878 +/- 0.000000000000000E+000 + E+rPT2 = -217.437946448961 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1317.13667585976 + Vee = 441.518682648217 + Vecp = 0.000000000000000E+000 + T = 273.524706765461 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6274 -217.32819442 + -0.6322 -217.36132058 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.337692 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.256561 s ] [ CPU TIME: 1210.594975 s ] <<<<< .. + +* Energy of state 1 -216.8245260874892 +* S^2 of state 1 0.8604678927249223E-02 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 12 +* Number of unique alpha determinants 12 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.337784 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.304307 s ] [ CPU TIME: 1213.965043 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 2.337784 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.304713 s ] [ CPU TIME: 1213.994332 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.8245260874892 + +.. >>>>> [ RES MEM : 2.337784 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.308339 s ] [ CPU TIME: 1214.254285 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 2.337784 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.308733 s ] [ CPU TIME: 1214.282803 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7225041836500167E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -217.5506195640 0.00 3.6258216271 0.1836700982 0.6160 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.337967 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.941365 s ] [ CPU TIME: 1237.586125 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 2.337967 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.941758 s ] [ CPU TIME: 1237.613594 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2774311701445381E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.82452609 +# PT2 -0.72609348 0.00000000 +# rPT2 -0.61342555 0.00000000 +# +# E+PT2 -217.55061956 0.00000000 +# E+rPT2 -217.43795163 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 8.604678927249223E-003 + E = -216.824526087489 + Variance = 3.62582162706736 + PT norm = 0.428567495452285 + PT2 = -0.726093476493003 + rPT2 = -0.613425546208173 + E+PT2 = -217.550619563982 +/- 0.000000000000000E+000 + E+rPT2 = -217.437951633697 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1317.13796559742 + Vee = 441.505392274269 + Vecp = 0.000000000000000E+000 + T = 273.531027829643 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6217 -217.43833696 + -0.6274 -217.39655391 + -0.6322 -217.39187589 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.338867 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.983494 s ] [ CPU TIME: 1240.425724 s ] <<<<< .. + +* Energy of state 1 -216.8326302845546 +* S^2 of state 1 0.8714893429389999E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 28 +* Number of unique alpha determinants 28 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.338913 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.037362 s ] [ CPU TIME: 1244.173336 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 2.338913 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.037758 s ] [ CPU TIME: 1244.202065 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.8326302845546 + +.. >>>>> [ RES MEM : 2.338913 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.041750 s ] [ CPU TIME: 1244.484495 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 2.338913 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.042135 s ] [ CPU TIME: 1244.512218 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7441650331020355E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -217.5458459164 0.00 3.5920309319 0.1784711415 0.7992 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.339447 GB ] [ VIRT MEM : 8.216866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.858945 s ] [ CPU TIME: 1283.464202 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 2.339447 GB ] [ VIRT MEM : 8.216866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.859324 s ] [ CPU TIME: 1283.487310 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4059551121097969E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.83263028 +# PT2 -0.71321563 0.00000000 +# rPT2 -0.60520416 0.00000000 +# +# E+PT2 -217.54584592 0.00000000 +# E+rPT2 -217.43783444 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 8.714893429389999E-003 + E = -216.832630284555 + Variance = 3.59203093187792 + PT norm = 0.422458449414656 + PT2 = -0.713215631807318 + rPT2 = -0.605204155369053 + E+PT2 = -217.545845916362 +/- 0.000000000000000E+000 + E+rPT2 = -217.437834439924 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1317.12373052602 + Vee = 441.480470241993 + Vecp = 0.000000000000000E+000 + T = 273.533610593457 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6134 -217.42920741 + -0.6217 -217.43374332 + -0.6274 -217.41202238 + -0.6322 -217.40559235 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.339909 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.901392 s ] [ CPU TIME: 1286.208399 s ] <<<<< .. + +* Energy of state 1 -216.8418267624046 +* S^2 of state 1 0.4849839632452892E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 40 +* Number of unique alpha determinants 41 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.340092 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.950067 s ] [ CPU TIME: 1289.568896 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 2.340092 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.950490 s ] [ CPU TIME: 1289.598952 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.8418267624046 + +.. >>>>> [ RES MEM : 2.340092 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.954263 s ] [ CPU TIME: 1289.865818 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 2.340092 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.954655 s ] [ CPU TIME: 1289.893618 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7874867320060730E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 73 -217.5319568354 0.638E-02 3.5834168369 0.1682058800 1.2643 + 79 -217.5405977777 0.00 3.5531100253 0.1729105421 1.3104 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.340916 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.281984 s ] [ CPU TIME: 1365.079162 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 2.340916 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.282381 s ] [ CPU TIME: 1365.106869 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5519613128111774E-01 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.84182676 +# PT2 -0.69877102 0.00000000 +# rPT2 -0.59575815 0.00000000 +# +# E+PT2 -217.54059778 0.00000000 +# E+rPT2 -217.43758491 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 4.849839632452892E-003 + E = -216.841826762405 + Variance = 3.55311002525041 + PT norm = 0.415825134088933 + PT2 = -0.698771015287856 + rPT2 = -0.595758150500452 + E+PT2 = -217.540597777692 +/- 0.000000000000000E+000 + E+rPT2 = -217.437584912905 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1317.09803722782 + Vee = 441.444360710227 + Vecp = 0.000000000000000E+000 + T = 273.534830349167 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6052 -217.42184728 + -0.6134 -217.42515220 + -0.6217 -217.42920126 + -0.6274 -217.41707439 + -0.6322 -217.41193006 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.342609 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.335045 s ] [ CPU TIME: 1368.639072 s ] <<<<< .. + +* Energy of state 1 -216.8541753853227 +* S^2 of state 1 0.8613960399410567E-02 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 76 +* Number of unique alpha determinants 77 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.342663 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.384950 s ] [ CPU TIME: 1372.018289 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 2.342663 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.385330 s ] [ CPU TIME: 1372.045210 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.8541753853227 + +.. >>>>> [ RES MEM : 2.342663 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.389409 s ] [ CPU TIME: 1372.329139 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 2.342663 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.389786 s ] [ CPU TIME: 1372.355983 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8741301298141480E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4064392112 0.150 3.6039274323 0.1196592579 1.1560 + 158 -217.5336028107 0.00 3.4964727103 0.1660914047 2.1437 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.343170 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.550878 s ] [ CPU TIME: 1507.641356 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 2.343170 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.551258 s ] [ CPU TIME: 1507.666543 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7486937347566337E-01 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.85417539 +# PT2 -0.67942743 0.00000000 +# rPT2 -0.58265366 0.00000000 +# +# E+PT2 -217.53360281 0.00000000 +# E+rPT2 -217.43682905 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 8.613960399410567E-003 + E = -216.854175385323 + Variance = 3.49647271030952 + PT norm = 0.407543132376880 + PT2 = -0.679427425397182 + rPT2 = -0.582653660451487 + E+PT2 = -217.533602810720 +/- 0.000000000000000E+000 + E+rPT2 = -217.436829045774 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1317.06134114434 + Vee = 441.395947251961 + Vecp = 0.000000000000000E+000 + T = 273.534199101042 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5958 -217.40322158 + -0.6052 -217.41042404 + -0.6134 -217.41555899 + -0.6217 -217.42045771 + -0.6274 -217.41487695 + -0.6322 -217.41193799 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.351833 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.648463 s ] [ CPU TIME: 1514.327383 s ] <<<<< .. + +* Energy of state 1 -216.8738209857599 +* S^2 of state 1 0.1306901075506013E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 114 +* Number of unique alpha determinants 114 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.351990 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.706246 s ] [ CPU TIME: 1518.261474 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 2.351990 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.706643 s ] [ CPU TIME: 1518.289945 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.8738209857599 + +.. >>>>> [ RES MEM : 2.351990 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.711089 s ] [ CPU TIME: 1518.604546 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 2.351990 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.711481 s ] [ CPU TIME: 1518.632532 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1047416925430298E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.3988658444 0.147 3.3908763009 0.1131183989 1.3641 + 200 -217.5235789819 0.277E-02 3.4130696129 0.1560332978 2.3717 + 287 -217.5237064133 0.206E-02 3.4093694109 0.1561845351 3.3794 + 316 -217.5239577137 0.00 3.4029415833 0.1564747178 3.6600 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.352421 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.389696 s ] [ CPU TIME: 1762.128064 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 2.352421 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.390078 s ] [ CPU TIME: 1762.152927 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1062035529303353 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.87382099 +# PT2 -0.65013673 0.00000000 +# rPT2 -0.56217116 0.00000000 +# +# E+PT2 -217.52395771 0.00000000 +# E+rPT2 -217.43599214 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.306901075506013E-002 + E = -216.873820985760 + Variance = 3.40294158326100 + PT norm = 0.395568853409494 + PT2 = -0.650136727937035 + rPT2 = -0.562171155095138 + E+PT2 = -217.523957713697 +/- 0.000000000000000E+000 + E+rPT2 = -217.435992140855 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1317.01738996575 + Vee = 441.332189964928 + Vecp = 0.000000000000000E+000 + T = 273.534359609039 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5827 -217.41302211 + -0.5958 -217.40962257 + -0.6052 -217.41105684 + -0.6134 -217.41339218 + -0.6217 -217.41640862 + -0.6274 -217.41383165 + -0.6322 -217.41219165 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.366764 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.628541 s ] [ CPU TIME: 1778.647040 s ] <<<<< .. + +* Energy of state 1 -216.9011890245629 +* S^2 of state 1 0.1895436993173278E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 209 +* Number of unique alpha determinants 210 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.366768 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.691033 s ] [ CPU TIME: 1782.750263 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 2.366768 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.691437 s ] [ CPU TIME: 1782.779086 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.9011890245629 + +.. >>>>> [ RES MEM : 2.366768 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.695462 s ] [ CPU TIME: 1783.063346 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 2.366768 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.695845 s ] [ CPU TIME: 1783.090892 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1393990516662598E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.3764657866 0.157 3.3064550647 0.1007902797 1.9091 + 216 -217.5089787835 0.236E-02 3.2686162476 0.1425665007 3.0806 + 342 -217.5087154000 0.178E-02 3.2696143799 0.1424452712 4.0827 + 448 -217.5090739925 0.143E-02 3.2725697778 0.1424527842 5.0907 + 560 -217.5089614065 0.125E-02 3.2699066323 0.1424966766 6.1069 + 630 -217.5112980939 0.00 3.2751625551 0.1431478169 6.6910 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.367649 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.403246 s ] [ CPU TIME: 2250.188109 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 2.367649 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.403640 s ] [ CPU TIME: 2250.212208 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1499767485229065 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.90118902 +# PT2 -0.61010907 0.00000000 +# rPT2 -0.53370969 0.00000000 +# +# E+PT2 -217.51129809 0.00000000 +# E+rPT2 -217.43489872 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.895436993173278E-002 + E = -216.901189024563 + Variance = 3.27516255514138 + PT norm = 0.378348803250962 + PT2 = -0.610109069325089 + rPT2 = -0.533709692039782 + E+PT2 = -217.511298093888 +/- 0.000000000000000E+000 + E+rPT2 = -217.434898716603 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1316.95038897463 + Vee = 441.238266111461 + Vecp = 0.000000000000000E+000 + T = 273.533914432591 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5622 -217.41439481 + -0.5827 -217.41387556 + -0.5958 -217.41216949 + -0.6052 -217.41240827 + -0.6134 -217.41340876 + -0.6217 -217.41503856 + -0.6274 -217.41372587 + =========== =================== + +* Number of unique alpha determinants 384 +* Number of unique beta determinants 384 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.368320 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.451375 s ] [ CPU TIME: 2253.353383 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.368320 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.452380 s ] [ CPU TIME: 2253.424818 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.368320 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.453763 s ] [ CPU TIME: 2253.522973 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.368320 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.454595 s ] [ CPU TIME: 2253.582351 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.368320 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.454960 s ] [ CPU TIME: 2253.608869 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2956513315439224E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -216.9014139812 0.018983 0.107E-01 + 2 -216.9382679730 0.024840 0.549E-03 + 3 -216.9384213248 0.024211 0.158E-04 + 4 -216.9384322407 0.024517 0.297E-07 + 5 -216.9384323125 0.024517 0.430E-09 + 6 -216.9384323135 0.024518 0.501E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.368782 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.475266 s ] [ CPU TIME: 2255.064805 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.368782 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.475681 s ] [ CPU TIME: 2255.094855 s ] <<<<< .. + +* Energy of state 1 -216.9384323135060 +* S^2 of state 1 0.2451804792663623E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.368977 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.554503 s ] [ CPU TIME: 2260.046101 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 2.368977 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.554892 s ] [ CPU TIME: 2260.074575 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 31 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.9384323135060 + +.. >>>>> [ RES MEM : 2.368977 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.568095 s ] [ CPU TIME: 2261.017939 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 2.368977 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.568497 s ] [ CPU TIME: 2261.046738 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 31 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2087227106094360E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4980038100 0.970E-03 3.1043727047 0.1270306944 2.8988 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.370243 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.196038 s ] [ CPU TIME: 2501.661404 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 2.370243 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.196425 s ] [ CPU TIME: 2501.686548 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 31 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2092429099597990 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.93843231 +# PT2 -0.55973051 0.00021532 +# rPT2 -0.49661673 0.00019104 +# +# E+PT2 -217.49816283 0.00021532 +# E+rPT2 -217.43504904 0.00019104 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 2.451804792663623E-002 + E = -216.938432313506 + Variance = 3.10351454120838 + PT norm = 0.356493362362192 + PT2 = -0.559730513834018 + rPT2 = -0.496616726907861 + E+PT2 = -217.498162827340 +/- 2.153218502760198E-004 + E+rPT2 = -217.435049040414 +/- 1.910427069329496E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1316.88898128718 + Vee = 441.135190039398 + Vecp = 0.000000000000000E+000 + T = 273.538339528259 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5337 -217.43706164 + -0.5622 -217.42815983 + -0.5827 -217.42422646 + -0.5958 -217.42148795 + -0.6052 -217.42037372 + -0.6134 -217.42005905 + -0.6217 -217.42033261 + =========== =================== + +* Number of unique alpha determinants 683 +* Number of unique beta determinants 684 + +.. >>>>> [ RES MEM : 2.370670 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.251483 s ] [ CPU TIME: 2505.223808 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5540300160646439E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -216.9385192374 0.024574 0.139E-01 + 2 -216.9867721266 0.028339 0.833E-03 + 3 -216.9870368794 0.027325 0.142E-04 + 4 -216.9870526730 0.027534 0.389E-07 + 5 -216.9870527791 0.027535 0.365E-09 + 6 -216.9870527801 0.027535 0.403E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.371201 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.283775 s ] [ CPU TIME: 2507.399478 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.371201 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.284160 s ] [ CPU TIME: 2507.425861 s ] <<<<< .. + +* Energy of state 1 -216.9870527800730 +* S^2 of state 1 0.2753470428255527E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.371372 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.382090 s ] [ CPU TIME: 2512.814658 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 2.371372 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.382488 s ] [ CPU TIME: 2512.842631 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 42 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.9870527800730 + +.. >>>>> [ RES MEM : 2.371372 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.395562 s ] [ CPU TIME: 2513.751362 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 2.371372 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.395944 s ] [ CPU TIME: 2513.778476 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 42 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3473554253578186E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4858535231 0.431E-03 2.8892787093 0.1081976868 5.0778 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.373146 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.203265 s ] [ CPU TIME: 2909.158686 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 2.373146 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.203689 s ] [ CPU TIME: 2909.186436 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 42 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2858691163037426 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.98705278 +# PT2 -0.49832578 0.00010825 +# rPT2 -0.44973533 0.00009769 +# +# E+PT2 -217.48537856 0.00010825 +# E+rPT2 -217.43678811 0.00009769 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 2.753470428255527E-002 + E = -216.987052780073 + Variance = 2.88849178691889 + PT norm = 0.328697896262634 + PT2 = -0.498325777018381 + rPT2 = -0.449735333991193 + E+PT2 = -217.485378557091 +/- 1.082461004007243E-004 + E+rPT2 = -217.436788114064 +/- 9.769130629413183E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1316.81415255350 + Vee = 441.004071844889 + Vecp = 0.000000000000000E+000 + T = 273.546008522522 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4966 -217.45347113 + -0.5337 -217.44698992 + -0.5622 -217.44004214 + -0.5827 -217.43565117 + -0.5958 -217.43256166 + -0.6052 -217.43078212 + -0.6134 -217.42972431 + =========== =================== + +* Number of unique alpha determinants 1175 +* Number of unique beta determinants 1172 + +.. >>>>> [ RES MEM : 2.373241 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.266308 s ] [ CPU TIME: 2913.290670 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1038587093353271E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -216.9870728068 0.027530 0.160E-01 + 2 -217.0484836782 0.029471 0.789E-03 + 3 -217.0488280885 0.028424 0.223E-04 + 4 -217.0488558412 0.028596 0.103E-06 + 5 -217.0488561394 0.028589 0.163E-08 + 6 -217.0488561444 0.028588 0.271E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.373489 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.399642 s ] [ CPU TIME: 2922.606089 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.373489 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.400038 s ] [ CPU TIME: 2922.634582 s ] <<<<< .. + +* Energy of state 1 -217.0488561443548 +* S^2 of state 1 0.2858780247515587E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.373528 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.552582 s ] [ CPU TIME: 2930.556973 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.373528 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.552980 s ] [ CPU TIME: 2930.585532 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 54 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -217.0488561443548 + +.. >>>>> [ RES MEM : 2.373528 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.565705 s ] [ CPU TIME: 2931.483285 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.373528 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.566095 s ] [ CPU TIME: 2931.511260 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 54 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6246178746223450E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4753221726 0.308E-03 2.6073527385 0.0876349325 9.6152 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.411983 GB ] [ VIRT MEM : 8.384190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.292196 s ] [ CPU TIME: 3690.419625 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.411983 GB ] [ VIRT MEM : 8.384190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.292601 s ] [ CPU TIME: 3690.448670 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 54 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3817221601442692 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.04885614 +# PT2 -0.42601363 0.00014459 +# rPT2 -0.39170010 0.00013294 +# +# E+PT2 -217.47486978 0.00014459 +# E+rPT2 -217.44055624 0.00013294 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 2.858780247515587E-002 + E = -217.048856144355 + Variance = 2.60209307778757 + PT norm = 0.295975579871924 + PT2 = -0.426013632366198 + rPT2 = -0.391700098959218 + E+PT2 = -217.474869776721 +/- 1.445860306388230E-004 + E+rPT2 = -217.440556243314 +/- 1.329402587301830E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1316.62929890645 + Vee = 440.777906314026 + Vecp = 0.000000000000000E+000 + T = 273.525517042047 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4497 -217.46598867 + -0.4966 -217.46109312 + -0.5337 -217.45594429 + -0.5622 -217.45052452 + -0.5827 -217.44653268 + -0.5958 -217.44357732 + -0.6052 -217.44162389 + =========== =================== + +* Number of unique alpha determinants 2132 +* Number of unique beta determinants 2134 + +.. >>>>> [ RES MEM : 2.412357 GB ] [ VIRT MEM : 8.384190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.366463 s ] [ CPU TIME: 3695.629442 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2000906690955162E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.0488779539 0.028584 0.174E-01 + 2 -217.1206350874 0.029046 0.824E-03 + 3 -217.1210720092 0.028028 0.238E-04 + 4 -217.1211064114 0.028136 0.130E-06 + 5 -217.1211067854 0.028118 0.179E-08 + 6 -217.1211067904 0.028117 0.212E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.421898 GB ] [ VIRT MEM : 8.393368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.477199 s ] [ CPU TIME: 3703.472196 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.419830 GB ] [ VIRT MEM : 8.388779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.477913 s ] [ CPU TIME: 3703.523220 s ] <<<<< .. + +* Energy of state 1 -217.1211067903513 +* S^2 of state 1 0.2811721999566067E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.421494 GB ] [ VIRT MEM : 8.388779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.741369 s ] [ CPU TIME: 3716.328751 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.421494 GB ] [ VIRT MEM : 8.388779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.741789 s ] [ CPU TIME: 3716.358728 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 66 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -217.1211067903513 + +.. >>>>> [ RES MEM : 2.423977 GB ] [ VIRT MEM : 8.388779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.760878 s ] [ CPU TIME: 3717.691372 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.423977 GB ] [ VIRT MEM : 8.388779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.761597 s ] [ CPU TIME: 3717.741827 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 66 +* pt2_n_tasks_max 2 +* Number of tasks 10753 +* Number of fragmented tasks 513 +* Number of threads for PT2 72 +* Memory (Gb) 0.1179506957530975 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4685740986 0.510E-03 2.2681130328 0.0669395966 9.4119 + 13 -217.4681411040 0.197E-03 2.2689222267 0.0668014698 10.8540 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.539722 GB ] [ VIRT MEM : 8.497826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.563903 s ] [ CPU TIME: 4557.253229 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.539722 GB ] [ VIRT MEM : 8.497826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.564311 s ] [ CPU TIME: 4557.283097 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 66 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4912268447086190 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.12110679 +# PT2 -0.34703431 0.00019687 +# rPT2 -0.32530356 0.00018455 +# +# E+PT2 -217.46814110 0.00019687 +# E+rPT2 -217.44641035 0.00018455 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 2.811721999566067E-002 + E = -217.121106790351 + Variance = 2.26892222665863 + PT norm = 0.258459802999611 + PT2 = -0.347034313657035 + rPT2 = -0.325303557870952 + E+PT2 = -217.468141104008 +/- 1.968732937640244E-004 + E+rPT2 = -217.446410348222 +/- 1.845453904437324E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1316.39896367162 + Vee = 440.501917617633 + Vecp = 0.000000000000000E+000 + T = 273.498919857612 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3917 -217.47509198 + -0.4497 -217.47142659 + -0.4966 -217.46756757 + -0.5337 -217.46353260 + -0.5622 -217.45933083 + -0.5827 -217.45597997 + -0.5958 -217.45339165 + =========== =================== + +* Number of unique alpha determinants 3732 +* Number of unique beta determinants 3733 + +.. >>>>> [ RES MEM : 2.543686 GB ] [ VIRT MEM : 8.497826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.677340 s ] [ CPU TIME: 4565.348599 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3831308335065842E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.1211162726 0.028107 0.173E-01 + 2 -217.1986170708 0.025989 0.760E-03 + 3 -217.1990792252 0.025077 0.218E-04 + 4 -217.1991170496 0.025117 0.167E-06 + 5 -217.1991175052 0.025102 0.319E-08 + 6 -217.1991175139 0.025100 0.588E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.560848 GB ] [ VIRT MEM : 8.517071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.987287 s ] [ CPU TIME: 4587.608851 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.545303 GB ] [ VIRT MEM : 8.493919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.989608 s ] [ CPU TIME: 4587.775874 s ] <<<<< .. + +* Energy of state 1 -217.1991175139440 +* S^2 of state 1 0.2510007208457988E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.547955 GB ] [ VIRT MEM : 8.490013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.358702 s ] [ CPU TIME: 4605.727019 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.547955 GB ] [ VIRT MEM : 8.490013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.359146 s ] [ CPU TIME: 4605.759303 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 78 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -217.1991175139440 + +.. >>>>> [ RES MEM : 2.552284 GB ] [ VIRT MEM : 8.491245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.374497 s ] [ CPU TIME: 4606.859757 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.552284 GB ] [ VIRT MEM : 8.491245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.374920 s ] [ CPU TIME: 4606.890599 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 78 +* pt2_n_tasks_max 3 +* Number of tasks 22068 +* Number of fragmented tasks 794 +* Number of threads for PT2 72 +* Memory (Gb) 0.2288913786411285 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4651643247 0.168E-02 1.8773758448 0.0474851119 12.9549 + 12 -217.4651260085 0.509E-03 1.8749772559 0.0475452972 14.6156 + 14 -217.4651419964 0.432E-03 1.8750650877 0.0475470939 16.2626 + 15 -217.4652501509 0.417E-03 1.8760850046 0.0475634224 17.3158 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.731522 GB ] [ VIRT MEM : 8.652843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.778307 s ] [ CPU TIME: 5847.848802 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.731522 GB ] [ VIRT MEM : 8.652843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.778747 s ] [ CPU TIME: 5847.880544 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 78 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6068470231211426 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.19911751 +# PT2 -0.26610620 0.00037953 +# rPT2 -0.25402360 0.00036230 +# +# E+PT2 -217.46522372 0.00037953 +# E+rPT2 -217.45314111 0.00036230 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 2.510007208457988E-002 + E = -217.199117513944 + Variance = 1.87567514932135 + PT norm = 0.218093765957724 + PT2 = -0.266106203661963 + rPT2 = -0.254023598930985 + E+PT2 = -217.465223717606 +/- 3.795322146001825E-004 + E+rPT2 = -217.453141112875 +/- 3.622994794418842E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1316.30710415452 + Vee = 440.327308985970 + Vecp = 0.000000000000000E+000 + T = 273.503658248593 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3253 -217.47712784 + -0.3917 -217.47630140 + -0.4497 -217.47417321 + -0.4966 -217.47153310 + -0.5337 -217.46861411 + -0.5622 -217.46550934 + -0.5827 -217.46289195 + =========== =================== + +* Number of unique alpha determinants 6638 +* Number of unique beta determinants 6639 + +.. >>>>> [ RES MEM : 2.734249 GB ] [ VIRT MEM : 8.652843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.980117 s ] [ CPU TIME: 5862.196602 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7405850291252136E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.1991250788 0.025107 0.163E-01 + 2 -217.2774054254 0.020110 0.693E-03 + 3 -217.2779017695 0.019454 0.290E-04 + 4 -217.2779493472 0.019477 0.369E-06 + 5 -217.2779502687 0.019469 0.113E-07 + 6 -217.2779502902 0.019468 0.208E-09 + 7 -217.2779502907 0.019468 0.380E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.768177 GB ] [ VIRT MEM : 8.696850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.988469 s ] [ CPU TIME: 5934.600112 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.753513 GB ] [ VIRT MEM : 8.669010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.991012 s ] [ CPU TIME: 5934.783055 s ] <<<<< .. + +* Energy of state 1 -217.2779502906869 +* S^2 of state 1 0.1946839888826720E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.741386 GB ] [ VIRT MEM : 8.654278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.564129 s ] [ CPU TIME: 5961.366683 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.741386 GB ] [ VIRT MEM : 8.654278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.564587 s ] [ CPU TIME: 5961.399855 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 88 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -217.2779502906869 + +.. >>>>> [ RES MEM : 2.746609 GB ] [ VIRT MEM : 8.659184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.584604 s ] [ CPU TIME: 5962.836352 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.746609 GB ] [ VIRT MEM : 8.659184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.585081 s ] [ CPU TIME: 5962.870883 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 88 +* pt2_n_tasks_max 5 +* Number of tasks 57854 +* Number of fragmented tasks 13321 +* Number of threads for PT2 72 +* Memory (Gb) 0.4507723271846771 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4686598389 0.141E-02 1.4815851124 0.0307963224 15.0364 + 8 -217.4685025500 0.467E-03 1.4746398627 0.0308723290 16.9829 + 9 -217.4682691569 0.476E-03 1.4721167897 0.0308435492 18.0996 + 11 -217.4681797840 0.500E-03 1.4703646126 0.0308389997 19.7198 + 12 -217.4685312746 0.580E-03 1.4749304370 0.0308591026 20.7548 + 13 -217.4684852431 0.535E-03 1.4748244090 0.0308522610 22.2177 + 14 -217.4684562931 0.495E-03 1.4739339276 0.0308564774 23.4912 + 15 -217.4683985834 0.464E-03 1.4721124361 0.0308683818 25.2998 + 18 -217.4681320328 0.419E-03 1.4699687571 0.0308277295 27.7275 + 19 -217.4681286527 0.396E-03 1.4706582826 0.0308126649 28.8502 + 20 -217.4680881216 0.382E-03 1.4700079970 0.0308104211 30.3792 + 22 -217.4679998258 0.352E-03 1.4693643503 0.0308014874 32.0619 + 23 -217.4680470640 0.339E-03 1.4709077309 0.0307909546 33.4268 + 24 -217.4681307197 0.335E-03 1.4724702859 0.0307871974 35.0572 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.048164 GB ] [ VIRT MEM : 8.895924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.688066 s ] [ CPU TIME: 8678.348604 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 3.048164 GB ] [ VIRT MEM : 8.895924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.688562 s ] [ CPU TIME: 8678.384444 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 88 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7185925775943726 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.27795029 +# PT2 -0.19009536 0.00033280 +# rPT2 -0.18441977 0.00032287 +# +# E+PT2 -217.46804566 0.00033280 +# E+rPT2 -217.46237006 0.00032287 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 1.946839888826720E-002 + E = -217.277950290687 + Variance = 1.47190185756607 + PT norm = 0.175429224751770 + PT2 = -0.190095364696401 + rPT2 = -0.184419770124450 + E+PT2 = -217.468045655383 +/- 3.328032729445333E-004 + E+rPT2 = -217.462370060811 +/- 3.228669104642161E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1316.00584241464 + Vee = 440.020824830617 + Vecp = 0.000000000000000E+000 + T = 273.430047887319 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2540 -217.48682275 + -0.3253 -217.48279438 + -0.3917 -217.48071782 + -0.4497 -217.47859655 + -0.4966 -217.47634627 + -0.5337 -217.47398121 + -0.5622 -217.47152532 + =========== =================== + +* Number of unique alpha determinants 12503 +* Number of unique beta determinants 12503 + +.. >>>>> [ RES MEM : 3.056496 GB ] [ VIRT MEM : 8.903744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.241449 s ] [ CPU TIME: 8718.021084 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1457029581069946 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.2779540341 0.019466 0.129E-01 + 2 -217.3463966129 0.011818 0.487E-03 + 3 -217.3468081863 0.011418 0.281E-04 + 4 -217.3468536681 0.011412 0.369E-06 + 5 -217.3468546366 0.011411 0.719E-08 + 6 -217.3468546554 0.011410 0.157E-09 + 7 -217.3468546558 0.011410 0.312E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.123318 GB ] [ VIRT MEM : 8.997585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.629527 s ] [ CPU TIME: 8961.355536 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.094101 GB ] [ VIRT MEM : 8.941914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.633817 s ] [ CPU TIME: 8961.664070 s ] <<<<< .. + +* Energy of state 1 -217.3468546558408 +* S^2 of state 1 0.1140992028729377E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.066002 GB ] [ VIRT MEM : 8.906719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.628551 s ] [ CPU TIME: 9004.688772 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 3.066002 GB ] [ VIRT MEM : 8.906719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.629137 s ] [ CPU TIME: 9004.731306 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 96 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -217.3468546558408 + +.. >>>>> [ RES MEM : 3.077847 GB ] [ VIRT MEM : 8.916508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.657552 s ] [ CPU TIME: 9006.771031 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 3.077847 GB ] [ VIRT MEM : 8.916508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.658122 s ] [ CPU TIME: 9006.812453 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 96 +* pt2_n_tasks_max 9 +* Number of tasks 132164 +* Number of fragmented tasks 20577 +* Number of threads for PT2 72 +* Memory (Gb) 0.8945338666439057 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4714506168 0.124E-02 1.0624122298 0.0178902082 16.9409 + 5 -217.4727005321 0.112E-02 1.0794364992 0.0180276396 20.2804 + 6 -217.4731401845 0.101E-02 1.0861054731 0.0180667056 23.4156 + 7 -217.4733990660 0.863E-03 1.0875493391 0.0181170622 27.9266 + 8 -217.4736056837 0.773E-03 1.0880968111 0.0181570935 29.6251 + 10 -217.4740737556 0.711E-03 1.0909064667 0.0182317777 31.7204 + 11 -217.4742740243 0.673E-03 1.0933439318 0.0182537374 33.3026 + 12 -217.4739787393 0.683E-03 1.0905163751 0.0182185799 36.0590 + 13 -217.4737288448 0.677E-03 1.0879161946 0.0181886959 37.4737 + 14 -217.4736968019 0.627E-03 1.0874055293 0.0181842205 42.3439 + 16 -217.4738466833 0.555E-03 1.0884300946 0.0182083496 47.9525 + 20 -217.4737249742 0.474E-03 1.0881643126 0.0181711418 51.5827 + 21 -217.4737125539 0.451E-03 1.0883367561 0.0181626960 54.9675 + 24 -217.4737785827 0.404E-03 1.0894766622 0.0181636392 58.0334 + 25 -217.4738088122 0.388E-03 1.0903318726 0.0181570595 62.3025 + 27 -217.4736954426 0.367E-03 1.0892441063 0.0181444775 63.8724 + 28 -217.4737366538 0.362E-03 1.0895658264 0.0181501747 65.5382 + 29 -217.4737238616 0.350E-03 1.0893224743 0.0181511769 67.0298 + 30 -217.4737127414 0.338E-03 1.0896184287 0.0181476993 70.0408 + 31 -217.4736867718 0.328E-03 1.0893561233 0.0181440627 71.4606 + 32 -217.4737049112 0.318E-03 1.0892386913 0.0181500717 78.5707 + 35 -217.4735247901 0.318E-03 1.0875026912 0.0181266341 79.8761 + 37 -217.4734961226 0.303E-03 1.0868369928 0.0181331071 81.9655 + 38 -217.4734585143 0.298E-03 1.0866943608 0.0181244051 83.0403 + 39 -217.4734200125 0.292E-03 1.0864662827 0.0181195631 84.6309 + 40 -217.4733928062 0.265E-03 1.0861446856 0.0181176228 86.8314 + 41 -217.4734000025 0.259E-03 1.0863165261 0.0181173997 89.1286 + 42 -217.4733960877 0.252E-03 1.0864442484 0.0181151259 90.8471 + 43 -217.4733525316 0.250E-03 1.0858191856 0.0181123739 93.9394 + 45 -217.4733786704 0.242E-03 1.0862940859 0.0181135931 95.2730 + 46 -217.4733798421 0.237E-03 1.0864802240 0.0181121798 96.3558 + 47 -217.4733685224 0.232E-03 1.0862074824 0.0181129886 100.9040 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.836010 GB ] [ VIRT MEM : 9.575928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.932030 s ] [ CPU TIME: 16234.270456 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 3.836010 GB ] [ VIRT MEM : 9.575928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.932610 s ] [ CPU TIME: 16234.311897 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 96 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8128837342905598 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.34685466 +# PT2 -0.12651387 0.00023194 +# rPT2 -0.12426309 0.00022781 +# +# E+PT2 -217.47336852 0.00023194 +# E+rPT2 -217.47111775 0.00022781 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.140992028729377E-002 + E = -217.346854655841 + Variance = 1.08620748239648 + PT norm = 0.134584503632187 + PT2 = -0.126513866524325 + rPT2 = -0.124263090579039 + E+PT2 = -217.473368522365 +/- 2.319368595554909E-004 + E+rPT2 = -217.471117746420 +/- 2.278105300182280E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.90085686243 + Vee = 439.833437472309 + Vecp = 0.000000000000000E+000 + T = 273.443545328258 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1844 -217.48918747 + -0.2540 -217.48816589 + -0.3253 -217.48568128 + -0.3917 -217.48385619 + -0.4497 -217.48204726 + -0.4966 -217.48019172 + -0.5337 -217.47828067 + =========== =================== + +* Number of unique beta determinants 25138 +* Number of unique alpha determinants 25138 + +.. >>>>> [ RES MEM : 3.833061 GB ] [ VIRT MEM : 9.570080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.073980 s ] [ CPU TIME: 16387.879452 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2916712872684002 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.3468552238 0.011410 0.768E-02 + 2 -217.3908523339 0.002945 0.228E-03 + 3 -217.3911091018 0.002802 0.275E-04 + 4 -217.3911442088 0.002787 0.404E-06 + 5 -217.3911453238 0.002785 0.233E-07 + 6 -217.3911453655 0.002785 0.480E-09 + 7 -217.3911453668 0.002785 0.165E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.972939 GB ] [ VIRT MEM : 9.764420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 251.588632 s ] [ CPU TIME: 17425.165156 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.914547 GB ] [ VIRT MEM : 9.653572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 251.596568 s ] [ CPU TIME: 17425.735686 s ] <<<<< .. + +* Energy of state 1 -217.3911453668452 +* S^2 of state 1 0.2785030859789405E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.845276 GB ] [ VIRT MEM : 9.579838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.530562 s ] [ CPU TIME: 17489.355806 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.845276 GB ] [ VIRT MEM : 9.579838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.531319 s ] [ CPU TIME: 17489.411058 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -217.3911453668452 + +.. >>>>> [ RES MEM : 3.864658 GB ] [ VIRT MEM : 9.600353 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.584295 s ] [ CPU TIME: 17493.214518 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.864658 GB ] [ VIRT MEM : 9.600353 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.585075 s ] [ CPU TIME: 17493.270921 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 268592 +* Number of fragmented tasks 27269 +* Number of threads for PT2 72 +* Memory (Gb) 1.782056587934494 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4770653038 0.281E-03 0.8023280748 0.0107516918 34.6703 + 4 -217.4780431476 0.113E-02 0.8183631502 0.0107624585 40.7716 + 6 -217.4780263556 0.730E-03 0.8189714220 0.0107535143 43.4392 + 7 -217.4782879540 0.664E-03 0.8228337590 0.0107592182 48.1816 + 8 -217.4778901124 0.705E-03 0.8163052066 0.0107383600 52.6453 + 9 -217.4777059341 0.648E-03 0.8135300633 0.0107223095 55.7915 + 10 -217.4776149531 0.647E-03 0.8125188567 0.0107095381 60.2669 + 11 -217.4779275496 0.666E-03 0.8161623437 0.0107257918 61.9715 + 12 -217.4782602823 0.696E-03 0.8200625238 0.0107546483 67.6541 + 13 -217.4782087264 0.641E-03 0.8191358364 0.0107628589 70.9693 + 14 -217.4783948928 0.622E-03 0.8198379674 0.0107986819 76.5983 + 15 -217.4785163222 0.591E-03 0.8206111377 0.0108198136 82.4795 + 18 -217.4784405199 0.545E-03 0.8175662132 0.0108302985 86.1836 + 19 -217.4784254982 0.525E-03 0.8184683200 0.0108044901 89.6423 + 20 -217.4783114999 0.511E-03 0.8175207316 0.0107935095 92.7338 + 22 -217.4782044566 0.468E-03 0.8156658693 0.0107931699 95.6712 + 23 -217.4781136929 0.457E-03 0.8149646552 0.0107757269 100.5393 + 24 -217.4781302027 0.437E-03 0.8148603505 0.0107786241 114.7666 + 28 -217.4783072665 0.420E-03 0.8157501241 0.0108169654 119.2726 + 29 -217.4783261294 0.406E-03 0.8157301204 0.0108210112 129.4333 + 32 -217.4783642559 0.422E-03 0.8160692031 0.0108285543 133.4043 + 33 -217.4784464742 0.418E-03 0.8162356979 0.0108484118 135.1463 + 34 -217.4784420433 0.405E-03 0.8165804737 0.0108446975 138.7669 + 35 -217.4785307680 0.403E-03 0.8171510658 0.0108575836 148.8883 + 38 -217.4786446083 0.381E-03 0.8191041290 0.0108594830 151.5225 + 39 -217.4786431003 0.371E-03 0.8190652932 0.0108594389 156.5543 + 41 -217.4787004540 0.366E-03 0.8205735530 0.0108541848 158.8976 + 42 -217.4786661745 0.359E-03 0.8204258183 0.0108504462 164.6393 + 43 -217.4785543750 0.368E-03 0.8188184069 0.0108415549 167.6343 + 44 -217.4786283453 0.367E-03 0.8200792650 0.0108450645 170.2294 + 45 -217.4785743239 0.363E-03 0.8192659279 0.0108409099 173.9803 + 46 -217.4785569302 0.355E-03 0.8193941510 0.0108362534 175.9243 + 47 -217.4785402685 0.348E-03 0.8192133445 0.0108341513 179.1943 + 48 -217.4785983992 0.346E-03 0.8195007066 0.0108443325 182.2923 + 50 -217.4785665325 0.338E-03 0.8184082513 0.0108501309 186.9125 + 51 -217.4786266788 0.301E-03 0.8189802984 0.0108552273 188.3443 + 53 -217.4785352479 0.300E-03 0.8175507939 0.0108524218 192.2989 + 54 -217.4785165923 0.295E-03 0.8171581371 0.0108518138 198.1543 + 55 -217.4784966851 0.290E-03 0.8169925712 0.0108511404 199.5663 + 56 -217.4784716519 0.286E-03 0.8167394429 0.0108502870 201.1283 + 58 -217.4784781997 0.277E-03 0.8166953808 0.0108511093 205.4488 + 60 -217.4785515282 0.281E-03 0.8175583609 0.0108570946 207.8788 + 62 -217.4785618688 0.276E-03 0.8174550707 0.0108632411 214.6913 + 63 -217.4785478144 0.272E-03 0.8172931488 0.0108623711 218.6843 + 65 -217.4784894428 0.268E-03 0.8167601162 0.0108546901 219.7433 + 68 -217.4784963676 0.258E-03 0.8173585909 0.0108471159 224.9352 + 69 -217.4784966734 0.254E-03 0.8174993330 0.0108458734 227.6913 + 71 -217.4785367344 0.253E-03 0.8181557805 0.0108470312 229.1634 + 73 -217.4785643308 0.247E-03 0.8183603326 0.0108501432 233.0036 + 74 -217.4785682168 0.244E-03 0.8181126914 0.0108538060 237.8267 + 75 -217.4785848402 0.241E-03 0.8180931718 0.0108584047 239.8623 + 76 -217.4785598283 0.240E-03 0.8177804803 0.0108572874 241.9826 + 77 -217.4785367335 0.238E-03 0.8174610784 0.0108555158 248.0695 + 78 -217.4784724279 0.217E-03 0.8166886907 0.0108524548 250.0396 + 81 -217.4784655032 0.211E-03 0.8165948018 0.0108532734 252.1733 + 82 -217.4784306523 0.211E-03 0.8160083073 0.0108521094 255.1013 + 84 -217.4784619882 0.207E-03 0.8161328046 0.0108568053 258.9891 + 85 -217.4785043596 0.209E-03 0.8167400283 0.0108594642 264.8379 + 86 -217.4785078768 0.207E-03 0.8166160285 0.0108611171 266.2252 + 87 -217.4785260747 0.205E-03 0.8166719905 0.0108647788 268.9688 + 89 -217.4785123560 0.202E-03 0.8164954059 0.0108641508 272.4003 + 91 -217.4784957977 0.197E-03 0.8156832512 0.0108712734 276.6494 + 92 -217.4784841637 0.196E-03 0.8155393440 0.0108701460 278.7637 + 93 -217.4784860644 0.193E-03 0.8156128082 0.0108694459 281.5241 + 95 -217.4784601907 0.190E-03 0.8151439029 0.0108681339 290.7384 + 101 -217.4784366990 0.183E-03 0.8147087990 0.0108678423 294.3727 + 103 -217.4784004674 0.183E-03 0.8142308120 0.0108644078 298.0753 + 104 -217.4783856005 0.182E-03 0.8141168176 0.0108625778 300.4793 + 105 -217.4784097364 0.181E-03 0.8143898746 0.0108644805 301.7353 + 106 -217.4783641028 0.169E-03 0.8141559724 0.0108568736 304.0603 + 107 -217.4783791688 0.168E-03 0.8143836559 0.0108570148 306.7656 + 110 -217.4783587389 0.166E-03 0.8141334054 0.0108556531 308.5963 + 111 -217.4783489152 0.164E-03 0.8139932938 0.0108552637 316.0036 + 112 -217.4783387259 0.163E-03 0.8138355829 0.0108543438 317.9178 + 114 -217.4783605106 0.162E-03 0.8141059023 0.0108568422 325.6378 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.485985 GB ] [ VIRT MEM : 9.999607 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.965697 s ] [ CPU TIME: 40832.216077 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 4.485985 GB ] [ VIRT MEM : 9.999607 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.966485 s ] [ CPU TIME: 40832.272364 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8712849098845493 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.39114537 +# PT2 -0.08722943 0.00015869 +# rPT2 -0.08629264 0.00015699 +# +# E+PT2 -217.47837480 0.00015869 +# E+rPT2 -217.47743801 0.00015699 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 2.785030859789405E-003 + E = -217.391145366845 + Variance = 0.814483544251106 + PT norm = 0.104192211146789 + PT2 = -8.722943336929331E-002 + rPT2 = -8.629263902483028E-002 + E+PT2 = -217.478374800214 +/- 1.586940558272917E-004 + E+rPT2 = -217.477438005870 +/- 1.569897722127286E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.85224684682 + Vee = 439.713206203365 + Vecp = 0.000000000000000E+000 + T = 273.470875870595 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1243 -217.49180159 + -0.1844 -217.49042809 + -0.2540 -217.48939665 + -0.3253 -217.48753087 + -0.3917 -217.48599680 + -0.4497 -217.48447687 + -0.4966 -217.48293546 + =========== =================== + +* Number of unique beta determinants 51900 +* Number of unique alpha determinants 52314 + +.. >>>>> [ RES MEM : 4.572495 GB ] [ VIRT MEM : 10.087780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 587.414846 s ] [ CPU TIME: 41366.570197 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5892385654151440 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.3911454229 0.002785 0.202E-02 + 2 -217.4032870159 0.000323 0.356E-04 + 3 -217.4033752575 0.000304 0.202E-05 + 4 -217.4033798441 0.000314 0.374E-06 + 5 -217.4033802261 0.000318 0.239E-07 + 6 -217.4033802740 0.000319 0.444E-09 + 7 -217.4033802756 0.000319 0.120E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.838264 GB ] [ VIRT MEM : 10.494537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 637.233230 s ] [ CPU TIME: 44921.121462 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.574623 GB ] [ VIRT MEM : 10.126850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 637.263395 s ] [ CPU TIME: 44923.287459 s ] <<<<< .. + +* Energy of state 1 -217.4033802755755 +* S^2 of state 1 0.3187470515377968E-03 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.568813 GB ] [ VIRT MEM : 10.116592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 640.735649 s ] [ CPU TIME: 44997.932959 s ] <<<<< .. + +* Number of generators 327678 + +.. >>>>> [ RES MEM : 4.568813 GB ] [ VIRT MEM : 10.116592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 640.736826 s ] [ CPU TIME: 44998.016633 s ] <<<<< .. + +* Number of selectors 327678 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -217.4033802755755 + +.. >>>>> [ RES MEM : 4.607834 GB ] [ VIRT MEM : 10.156639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 640.878549 s ] [ CPU TIME: 45008.053127 s ] <<<<< .. + +* Number of generators 327678 + +.. >>>>> [ RES MEM : 4.607834 GB ] [ VIRT MEM : 10.156639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 640.879684 s ] [ CPU TIME: 45008.133897 s ] <<<<< .. + +* Number of selectors 327678 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 495722 +* Number of fragmented tasks 29355 +* Number of threads for PT2 72 +* Memory (Gb) 3.557101737931371 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4791123641 0.297E-02 0.7184605174 0.0089903225 57.4995 + 4 -217.4791752647 0.206E-02 0.7176567947 0.0089878661 86.5854 + 5 -217.4797652139 0.168E-02 0.7248220468 0.0090401526 90.4963 + 6 -217.4796566896 0.136E-02 0.7234798033 0.0090336643 97.5863 + 8 -217.4799259518 0.980E-03 0.7260084492 0.0090712486 105.4304 + 10 -217.4794871054 0.863E-03 0.7207957022 0.0090351286 122.6546 + 12 -217.4796161694 0.718E-03 0.7234675912 0.0090284023 133.3974 + 13 -217.4793654394 0.707E-03 0.7208337026 0.0090001722 141.9204 + 14 -217.4796946007 0.734E-03 0.7252654517 0.0090231663 149.2464 + 15 -217.4797423325 0.685E-03 0.7254307893 0.0090302304 151.1013 + 16 -217.4797132741 0.640E-03 0.7252855425 0.0090275019 152.4994 + 17 -217.4800154830 0.675E-03 0.7293992362 0.0090477911 159.5280 + 18 -217.4800583197 0.636E-03 0.7311039633 0.0090379249 161.3754 + 19 -217.4801053474 0.603E-03 0.7325843394 0.0090419201 181.4729 + 22 -217.4800233826 0.529E-03 0.7333900135 0.0090119158 183.3723 + 24 -217.4799421975 0.487E-03 0.7330761750 0.0090024400 194.7679 + 25 -217.4798816670 0.471E-03 0.7324585334 0.0089951523 207.0017 + 26 -217.4796447216 0.512E-03 0.7296371843 0.0089721040 208.6113 + 27 -217.4797197903 0.498E-03 0.7310993448 0.0089756683 223.5665 + 30 -217.4797422016 0.482E-03 0.7323725920 0.0089589652 241.3873 + 33 -217.4796294145 0.455E-03 0.7310777109 0.0089418081 252.8513 + 34 -217.4795721460 0.445E-03 0.7305073726 0.0089354562 266.2996 + 38 -217.4798890809 0.438E-03 0.7338566296 0.0089660456 270.3569 + 39 -217.4798384414 0.429E-03 0.7332749439 0.0089632449 283.0043 + 42 -217.4797204373 0.405E-03 0.7325104836 0.0089443131 299.2807 + 43 -217.4797005268 0.396E-03 0.7322078171 0.0089439044 313.4134 + 47 -217.4795502535 0.374E-03 0.7313810005 0.0089197336 327.6213 + 51 -217.4795534921 0.351E-03 0.7313176750 0.0089192933 342.3870 + 52 -217.4795258878 0.346E-03 0.7311630602 0.0089137069 344.9933 + 53 -217.4794468291 0.348E-03 0.7299172996 0.0089119090 346.5243 + 54 -217.4794521658 0.342E-03 0.7300333048 0.0089114672 358.9660 + 55 -217.4794411111 0.336E-03 0.7300279584 0.0089093728 360.3084 + 59 -217.4794475868 0.326E-03 0.7298354681 0.0089133355 374.5087 + 60 -217.4794826365 0.322E-03 0.7303833584 0.0089154245 381.8288 + 64 -217.4794993039 0.304E-03 0.7306599404 0.0089139923 388.2884 + 65 -217.4794381515 0.305E-03 0.7300139695 0.0089081219 391.8173 + 68 -217.4794680080 0.292E-03 0.7302630329 0.0089116478 395.8753 + 69 -217.4794545790 0.288E-03 0.7300406266 0.0089112551 409.8123 + 71 -217.4794235290 0.286E-03 0.7299358428 0.0089057870 418.4993 + 74 -217.4793816256 0.280E-03 0.7298202251 0.0088971137 425.1077 + 75 -217.4794058161 0.277E-03 0.7300912522 0.0088998100 428.6234 + 77 -217.4794300912 0.271E-03 0.7306209240 0.0088992662 441.2204 + 78 -217.4794357383 0.267E-03 0.7305485229 0.0089020113 445.9654 + 80 -217.4794052604 0.261E-03 0.7302307222 0.0088992733 456.0363 + 81 -217.4794148364 0.258E-03 0.7304905273 0.0088980708 457.6573 + 82 -217.4794066778 0.255E-03 0.7302395205 0.0088985196 462.2003 + 84 -217.4794724773 0.257E-03 0.7308708214 0.0089059922 468.8273 + 89 -217.4795551063 0.248E-03 0.7319240532 0.0089141709 489.3042 + 91 -217.4795936116 0.245E-03 0.7326285135 0.0089159747 498.5653 + 92 -217.4796074555 0.243E-03 0.7328029748 0.0089167521 500.5243 + 95 -217.4796373249 0.236E-03 0.7333115466 0.0089174261 509.6095 + 97 -217.4796025318 0.233E-03 0.7328379677 0.0089146698 512.1554 + 100 -217.4796185327 0.216E-03 0.7325340940 0.0089254663 518.7583 + 103 -217.4795861529 0.213E-03 0.7322326854 0.0089230900 539.4356 + 109 -217.4796174461 0.205E-03 0.7326418569 0.0089257838 551.2783 + 112 -217.4796169352 0.199E-03 0.7324117874 0.0089276067 562.1167 + 114 -217.4795755582 0.183E-03 0.7319711972 0.0089252137 570.5033 + 118 -217.4795820439 0.178E-03 0.7321337288 0.0089239845 581.6814 + 120 -217.4796014263 0.177E-03 0.7323018248 0.0089269127 587.1274 + 123 -217.4796258848 0.177E-03 0.7327740100 0.0089288484 600.0113 + 124 -217.4796117120 0.176E-03 0.7325160661 0.0089280673 610.2263 + 126 -217.4796195592 0.161E-03 0.7327613926 0.0089261621 618.9624 + 129 -217.4796245445 0.157E-03 0.7328111044 0.0089262793 626.9433 + 133 -217.4796270324 0.153E-03 0.7326875283 0.0089280494 630.5275 + 135 -217.4796111406 0.151E-03 0.7324952599 0.0089265462 641.1389 + 136 -217.4796001996 0.150E-03 0.7323492072 0.0089256634 642.6114 + 137 -217.4795903201 0.150E-03 0.7321845171 0.0089253443 651.3955 + 138 -217.4795829021 0.149E-03 0.7321514568 0.0089240140 655.8376 + 139 -217.4795912736 0.148E-03 0.7322366886 0.0089248950 657.8708 + 143 -217.4795853700 0.146E-03 0.7322867360 0.0089228817 662.6528 + 147 -217.4795664429 0.143E-03 0.7318962551 0.0089221960 683.8964 + 150 -217.4795722273 0.141E-03 0.7320793030 0.0089213581 692.4842 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.502914 GB ] [ VIRT MEM : 10.618889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1334.772223 s ] [ CPU TIME: 94698.860948 s ] <<<<< .. + +* Number of generators 327678 + +.. >>>>> [ RES MEM : 5.502914 GB ] [ VIRT MEM : 10.618889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1334.773375 s ] [ CPU TIME: 94698.942550 s ] <<<<< .. + +* Number of selectors 327678 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8876010075351741 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.40338028 +# PT2 -0.07619195 0.00014123 +# rPT2 -0.07551823 0.00013998 +# +# E+PT2 -217.47957223 0.00014123 +# E+rPT2 -217.47889850 0.00013998 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.187470515377968E-004 + E = -217.403380275576 + Variance = 0.732079303000732 + PT norm = 9.445294097707746E-002 + PT2 = -7.619195168143157E-002 + rPT2 = -7.551822654244915E-002 + E+PT2 = -217.479572227257 +/- 1.412320703892564E-004 + E+rPT2 = -217.478898502118 +/- 1.399832298732710E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.84506284853 + Vee = 439.680793127843 + Vecp = 0.000000000000000E+000 + T = 273.483870039098 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0863 -217.48913517 + -0.1243 -217.49121029 + -0.1844 -217.49043814 + -0.2540 -217.48964773 + -0.3253 -217.48816780 + -0.3917 -217.48689163 + -0.4497 -217.48561320 + =========== =================== + +* Number of unique beta determinants 106419 +* Number of unique alpha determinants 110018 + +.. >>>>> [ RES MEM : 5.606339 GB ] [ VIRT MEM : 10.707375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1350.726463 s ] [ CPU TIME: 95839.226303 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.194275449961424 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.4033802869 0.000319 0.210E-03 + 2 -217.4046980229 0.000476 0.183E-04 + 3 -217.4047299487 0.000503 0.260E-05 + 4 -217.4047350848 0.000518 0.620E-06 + 5 -217.4047359195 0.000522 0.165E-07 + 6 -217.4047359647 0.000522 0.688E-09 + 7 -217.4047359674 0.000521 0.493E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.117447 GB ] [ VIRT MEM : 11.466316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1455.755549 s ] [ CPU TIME: 103284.180149 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.590279 GB ] [ VIRT MEM : 10.732418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1455.829994 s ] [ CPU TIME: 103289.526791 s ] <<<<< .. + +* Energy of state 1 -217.4047359674489 +* S^2 of state 1 0.5211408303690693E-03 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.592319 GB ] [ VIRT MEM : 10.732418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1462.915544 s ] [ CPU TIME: 103407.556726 s ] <<<<< .. + +* Number of generators 655348 + +.. >>>>> [ RES MEM : 5.592319 GB ] [ VIRT MEM : 10.732418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1462.917403 s ] [ CPU TIME: 103407.686201 s ] <<<<< .. + +* Number of selectors 655348 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -217.4047359674489 + +.. >>>>> [ RES MEM : 5.665321 GB ] [ VIRT MEM : 10.800781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1463.268190 s ] [ CPU TIME: 103432.509295 s ] <<<<< .. + +* Number of generators 655348 + +.. >>>>> [ RES MEM : 5.665321 GB ] [ VIRT MEM : 10.800781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1463.270035 s ] [ CPU TIME: 103432.642140 s ] <<<<< .. + +* Number of selectors 655348 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 967898 +* Number of fragmented tasks 29570 +* Number of threads for PT2 72 +* Memory (Gb) 7.107228651493788 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4809480015 0.901E-03 0.7392110371 0.0088041913 116.5021 + 4 -217.4797856901 0.135E-02 0.7304146761 0.0086946023 140.1469 + 5 -217.4789342768 0.137E-02 0.7217445850 0.0085947706 150.7114 + 8 -217.4793490015 0.876E-03 0.7195111857 0.0087003803 184.6973 + 9 -217.4795893612 0.808E-03 0.7234618494 0.0086980574 205.1810 + 12 -217.4792799655 0.661E-03 0.7198464015 0.0086658641 227.4593 + 13 -217.4792090267 0.611E-03 0.7187560763 0.0086655035 233.2543 + 15 -217.4792383717 0.576E-03 0.7181625047 0.0086757279 255.8363 + 17 -217.4792077530 0.507E-03 0.7175067913 0.0086696035 262.3885 + 18 -217.4791512924 0.481E-03 0.7173105454 0.0086552334 264.0843 + 19 -217.4790169655 0.475E-03 0.7161201229 0.0086384680 301.1083 + 22 -217.4789263207 0.413E-03 0.7157368827 0.0086301450 333.4243 + 27 -217.4787311761 0.407E-03 0.7130652578 0.0086164427 354.9094 + 28 -217.4787510984 0.393E-03 0.7128563138 0.0086257925 360.6504 + 29 -217.4788081340 0.383E-03 0.7133582927 0.0086317717 372.6154 + 30 -217.4790089969 0.422E-03 0.7161922262 0.0086461023 391.5643 + 31 -217.4790733233 0.413E-03 0.7177637816 0.0086468826 410.0953 + 34 -217.4792564478 0.414E-03 0.7195164788 0.0086725857 453.8066 + 37 -217.4793792155 0.387E-03 0.7209099095 0.0086831764 460.4163 + 41 -217.4796160136 0.373E-03 0.7229285785 0.0087121880 470.4194 + 42 -217.4795652380 0.368E-03 0.7225085692 0.0087077494 498.0073 + 44 -217.4796109238 0.353E-03 0.7228969176 0.0087145458 513.2775 + 46 -217.4796406247 0.331E-03 0.7233966173 0.0087149365 516.5213 + 47 -217.4796120897 0.325E-03 0.7228858910 0.0087143977 536.6474 + 48 -217.4797254385 0.338E-03 0.7242890914 0.0087227443 541.8133 + 49 -217.4796745976 0.335E-03 0.7238273864 0.0087176736 550.5313 + 50 -217.4796812039 0.328E-03 0.7235798880 0.0087212126 567.8553 + 51 -217.4797403091 0.327E-03 0.7243219604 0.0087258816 573.0263 + 52 -217.4797411969 0.321E-03 0.7246832694 0.0087218819 578.1273 + 53 -217.4797440977 0.314E-03 0.7249281722 0.0087193969 579.2013 + 55 -217.4797061826 0.307E-03 0.7245720524 0.0087137021 591.4815 + 56 -217.4797051619 0.302E-03 0.7245297187 0.0087136291 608.1834 + 58 -217.4796471954 0.288E-03 0.7236210448 0.0087175068 617.3313 + 61 -217.4796664972 0.283E-03 0.7237522276 0.0087198867 626.9044 + 62 -217.4796893683 0.279E-03 0.7236562023 0.0087255450 631.5473 + 64 -217.4797813045 0.279E-03 0.7247064033 0.0087331052 636.3266 + 67 -217.4798483822 0.274E-03 0.7255853897 0.0087399853 649.9477 + 69 -217.4797736481 0.271E-03 0.7247169034 0.0087326838 652.3523 + 70 -217.4797716494 0.267E-03 0.7245265104 0.0087351624 682.0253 + 71 -217.4797219744 0.271E-03 0.7238265598 0.0087309923 693.8883 + 74 -217.4797499506 0.263E-03 0.7242674255 0.0087323785 706.2014 + 75 -217.4797735995 0.261E-03 0.7244826797 0.0087339699 712.0673 + 77 -217.4797352847 0.256E-03 0.7240053596 0.0087299364 725.5173 + 78 -217.4797586260 0.254E-03 0.7242205688 0.0087322456 732.1953 + 80 -217.4797232544 0.249E-03 0.7236255137 0.0087318614 740.4783 + 82 -217.4797247688 0.244E-03 0.7237629111 0.0087307887 758.5923 + 85 -217.4797715704 0.237E-03 0.7240460544 0.0087388706 763.4983 + 86 -217.4797919511 0.235E-03 0.7241074365 0.0087422166 784.9336 + 87 -217.4798102963 0.237E-03 0.7245512637 0.0087388560 790.5169 + 90 -217.4797726598 0.234E-03 0.7240785909 0.0087334233 793.2303 + 91 -217.4797790426 0.232E-03 0.7243221073 0.0087323779 798.2282 + 92 -217.4797748972 0.229E-03 0.7242275443 0.0087323933 799.4827 + 93 -217.4797737513 0.227E-03 0.7239924900 0.0087346205 818.3837 + 98 -217.4796333031 0.229E-03 0.7222525704 0.0087232666 843.1073 + 100 -217.4796730775 0.208E-03 0.7227918445 0.0087240076 853.5214 + 103 -217.4796984696 0.205E-03 0.7232603257 0.0087234559 874.2254 + 104 -217.4796813987 0.203E-03 0.7229477157 0.0087232471 878.0023 + 105 -217.4796897115 0.202E-03 0.7229381692 0.0087246011 897.2123 + 110 -217.4796630332 0.199E-03 0.7224466078 0.0087248721 903.1563 + 111 -217.4796340201 0.199E-03 0.7220441488 0.0087223861 911.6823 + 115 -217.4796578424 0.186E-03 0.7223860258 0.0087222196 931.1983 + 119 -217.4797134855 0.186E-03 0.7230940305 0.0087265179 934.1333 + 120 -217.4796895518 0.186E-03 0.7226963724 0.0087252052 941.5153 + 121 -217.4796620672 0.186E-03 0.7222899216 0.0087239153 966.8834 + 124 -217.4796470762 0.183E-03 0.7221992330 0.0087220513 973.9265 + 125 -217.4796535504 0.181E-03 0.7222932004 0.0087222887 983.8523 + 126 -217.4796397184 0.180E-03 0.7220346144 0.0087220025 994.9913 + 127 -217.4796511628 0.169E-03 0.7222625087 0.0087222136 996.8070 + 128 -217.4796432801 0.167E-03 0.7221013287 0.0087223461 1011.8747 + 129 -217.4796276496 0.167E-03 0.7218242397 0.0087217687 1022.8093 + 135 -217.4796608874 0.163E-03 0.7221891583 0.0087243641 1038.8433 + 136 -217.4796633185 0.162E-03 0.7221936687 0.0087253214 1043.8084 + 139 -217.4797022010 0.161E-03 0.7227420729 0.0087288492 1065.6133 + 141 -217.4796942598 0.159E-03 0.7225638275 0.0087291853 1067.4433 + 145 -217.4796657676 0.150E-03 0.7222959648 0.0087263798 1090.4823 + 146 -217.4796757480 0.150E-03 0.7224170024 0.0087269891 1091.8033 + 147 -217.4796719988 0.149E-03 0.7223355321 0.0087276762 1097.3920 + 149 -217.4796888746 0.147E-03 0.7226675500 0.0087272147 1114.2827 + 151 -217.4797091516 0.146E-03 0.7229690521 0.0087280141 1123.4864 + 153 -217.4796983399 0.145E-03 0.7227941198 0.0087275708 1131.0492 + 154 -217.4796863498 0.145E-03 0.7226752652 0.0087264185 1141.3987 + 155 -217.4796937766 0.144E-03 0.7227685036 0.0087268302 1158.8639 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.363129 GB ] [ VIRT MEM : 10.937641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2625.060340 s ] [ CPU TIME: 186618.536079 s ] <<<<< .. + +* Number of generators 655348 + +.. >>>>> [ RES MEM : 6.363129 GB ] [ VIRT MEM : 10.937641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2625.062242 s ] [ CPU TIME: 186618.673286 s ] <<<<< .. + +* Number of selectors 655348 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8894139079543240 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.40473597 +# PT2 -0.07496592 0.00013944 +# rPT2 -0.07431730 0.00013823 +# +# E+PT2 -217.47970188 0.00013944 +# E+rPT2 -217.47905326 0.00013823 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 5.211408303690693E-004 + E = -217.404735967449 + Variance = 0.722820845886815 + PT norm = 9.342219063392766E-002 + PT2 = -7.496591554326074E-002 + rPT2 = -7.431729605466465E-002 + E+PT2 = -217.479701882992 +/- 1.394356198280767E-004 + E+rPT2 = -217.479053263504 +/- 1.382291960851054E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.84242231248 + Vee = 439.675379628224 + Vecp = 0.000000000000000E+000 + T = 273.485287310793 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0755 -217.48863038 + -0.0863 -217.48910059 + -0.1243 -217.49103063 + -0.1844 -217.49042339 + -0.2540 -217.48974245 + -0.3253 -217.48846190 + -0.3917 -217.48734323 + =========== =================== + +* Number of unique beta determinants 209224 +* Number of unique alpha determinants 216441 + +.. >>>>> [ RES MEM : 5.259079 GB ] [ VIRT MEM : 10.056160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2661.098948 s ] [ CPU TIME: 189173.082139 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.377806134521961 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.4047359696 0.000521 0.114E-03 + 2 -217.4055339799 0.000714 0.618E-05 + 3 -217.4055443076 0.000735 0.114E-05 + 4 -217.4055461079 0.000751 0.157E-06 + 5 -217.4055464015 0.000758 0.857E-08 + 6 -217.4055464253 0.000759 0.310E-09 + 7 -217.4055464267 0.000759 0.283E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.295414 GB ] [ VIRT MEM : 11.505684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2899.949270 s ] [ CPU TIME: 205977.725472 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.240944 GB ] [ VIRT MEM : 10.039364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2900.075130 s ] [ CPU TIME: 205984.793969 s ] <<<<< .. + +* Energy of state 1 -217.4055464266734 +* S^2 of state 1 0.7585958986979704E-03 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.253635 GB ] [ VIRT MEM : 10.051594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2914.614650 s ] [ CPU TIME: 206195.104821 s ] <<<<< .. + +* Number of generators 1310701 + +.. >>>>> [ RES MEM : 5.253635 GB ] [ VIRT MEM : 10.051594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2914.617943 s ] [ CPU TIME: 206195.341470 s ] <<<<< .. + +* Number of selectors 1310701 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -217.4055464266734 + +.. >>>>> [ RES MEM : 5.271168 GB ] [ VIRT MEM : 9.939896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2915.402126 s ] [ CPU TIME: 206249.948033 s ] <<<<< .. + +* Number of generators 1310701 + +.. >>>>> [ RES MEM : 5.271168 GB ] [ VIRT MEM : 9.939896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2915.405375 s ] [ CPU TIME: 206250.181281 s ] <<<<< .. + +* Number of selectors 1310701 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1826313 +* Number of fragmented tasks 29636 +* Number of threads for PT2 72 +* Memory (Gb) 14.20748283069581 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4786013970 0.152E-02 0.7073409597 0.0085599209 247.2852 + 4 -217.4780787011 0.119E-02 0.7000373408 0.0085146912 266.8620 + 6 -217.4789225604 0.937E-03 0.7127530304 0.0085205010 277.6119 + 7 -217.4792083692 0.842E-03 0.7162935963 0.0085327127 290.4140 + 8 -217.4790476262 0.743E-03 0.7150134010 0.0085245959 303.9305 + 9 -217.4788037976 0.699E-03 0.7113761034 0.0085189376 333.2303 + 10 -217.4786186073 0.696E-03 0.7084110481 0.0085138225 341.9345 + 11 -217.4788646733 0.677E-03 0.7117572408 0.0085266099 392.2701 + 14 -217.4792571201 0.582E-03 0.7146801824 0.0085657280 422.0210 + 15 -217.4793377815 0.548E-03 0.7154764624 0.0085751424 431.0050 + 17 -217.4792533314 0.500E-03 0.7134321175 0.0085835245 458.9759 + 18 -217.4790864983 0.500E-03 0.7107008368 0.0085764620 492.0931 + 20 -217.4791981447 0.452E-03 0.7136697878 0.0085694808 523.8073 + 22 -217.4794351584 0.458E-03 0.7160812856 0.0085909222 540.3101 + 23 -217.4795116765 0.444E-03 0.7176609825 0.0085939202 561.5441 + 24 -217.4796491699 0.447E-03 0.7191645957 0.0086018578 574.3451 + 25 -217.4795791065 0.434E-03 0.7180268006 0.0085963925 584.9618 + 26 -217.4794341221 0.442E-03 0.7161646636 0.0085878806 618.9231 + 27 -217.4794392509 0.425E-03 0.7162022343 0.0085872128 635.2560 + 28 -217.4793100729 0.430E-03 0.7145285978 0.0085743713 654.3722 + 29 -217.4793869733 0.422E-03 0.7151849341 0.0085842769 686.8361 + 30 -217.4794097876 0.408E-03 0.7157258657 0.0085833232 709.2840 + 32 -217.4794473891 0.404E-03 0.7159681719 0.0085887242 724.9312 + 33 -217.4795008853 0.395E-03 0.7168990432 0.0085913619 729.6252 + 34 -217.4794226853 0.391E-03 0.7157841150 0.0085836958 750.8531 + 35 -217.4795164903 0.391E-03 0.7170637063 0.0085899902 765.1891 + 36 -217.4795660857 0.384E-03 0.7177129862 0.0085925891 812.2420 + 40 -217.4795444586 0.349E-03 0.7165288531 0.0085971493 818.6831 + 41 -217.4795239303 0.341E-03 0.7161413166 0.0085967143 870.4591 + 43 -217.4795175396 0.330E-03 0.7158558432 0.0085989046 905.6069 + 46 -217.4794413308 0.312E-03 0.7150535130 0.0085953193 911.0031 + 48 -217.4796002196 0.324E-03 0.7176814144 0.0086048017 974.0432 + 50 -217.4797394042 0.333E-03 0.7196214944 0.0086141393 1034.7840 + 56 -217.4796001511 0.313E-03 0.7183106130 0.0085925528 1056.5280 + 60 -217.4796538193 0.293E-03 0.7189504333 0.0085909575 1066.5500 + 61 -217.4796470489 0.288E-03 0.7190865802 0.0085878348 1095.4790 + 62 -217.4797279546 0.295E-03 0.7203070121 0.0085929827 1102.5999 + 63 -217.4797676457 0.293E-03 0.7209202957 0.0085949718 1139.7516 + 65 -217.4797474683 0.289E-03 0.7209560352 0.0085909938 1154.1431 + 67 -217.4797661860 0.286E-03 0.7208400049 0.0085948075 1167.2139 + 69 -217.4797295127 0.279E-03 0.7202425230 0.0085930330 1174.6711 + 70 -217.4796985139 0.277E-03 0.7197342079 0.0085908160 1180.2271 + 72 -217.4796926087 0.271E-03 0.7193891802 0.0085895264 1183.3571 + 73 -217.4796680101 0.269E-03 0.7190550017 0.0085884356 1216.9126 + 75 -217.4797031580 0.275E-03 0.7198532123 0.0085882380 1221.5444 + 77 -217.4797250659 0.269E-03 0.7201144935 0.0085890853 1245.1721 + 78 -217.4797095513 0.266E-03 0.7198882107 0.0085875891 1286.1631 + 79 -217.4797148031 0.262E-03 0.7199418371 0.0085876777 1304.3770 + 81 -217.4797091290 0.256E-03 0.7198236989 0.0085876274 1309.3431 + 84 -217.4797784867 0.254E-03 0.7206442623 0.0085929506 1329.4302 + 85 -217.4798056870 0.253E-03 0.7208705171 0.0085953498 1337.2287 + 86 -217.4798321018 0.251E-03 0.7211430606 0.0085983212 1377.4930 + 87 -217.4799274602 0.253E-03 0.7223122270 0.0086031653 1380.7972 + 89 -217.4798943095 0.249E-03 0.7218116399 0.0086008752 1399.2025 + 91 -217.4798748719 0.244E-03 0.7217161082 0.0085972053 1429.1473 + 92 -217.4798845430 0.241E-03 0.7218370531 0.0085982235 1434.3890 + 95 -217.4799104736 0.235E-03 0.7222403613 0.0085990659 1440.1131 + 97 -217.4799085008 0.230E-03 0.7222315546 0.0085984253 1489.5821 + 103 -217.4799051510 0.216E-03 0.7222737844 0.0085981232 1492.0311 + 104 -217.4798698495 0.217E-03 0.7217066305 0.0085968595 1512.1571 + 105 -217.4798500027 0.216E-03 0.7213436016 0.0085958465 1517.2960 + 107 -217.4798815193 0.214E-03 0.7217683231 0.0085970627 1529.0731 + 109 -217.4799120408 0.212E-03 0.7221070445 0.0085992080 1539.5880 + 110 -217.4799171843 0.211E-03 0.7222555080 0.0085980228 1568.7450 + 113 -217.4798704224 0.207E-03 0.7216821927 0.0085937971 1570.4796 + 114 -217.4798202547 0.202E-03 0.7212210090 0.0085863930 1609.0285 + 115 -217.4798244913 0.201E-03 0.7211810121 0.0085875695 1641.6201 + 119 -217.4798100598 0.195E-03 0.7207249430 0.0085873335 1643.1101 + 120 -217.4798277740 0.194E-03 0.7209293958 0.0085886125 1645.7580 + 123 -217.4798128242 0.190E-03 0.7206450223 0.0085880784 1670.6040 + 124 -217.4798093988 0.188E-03 0.7205071537 0.0085890539 1684.1751 + 125 -217.4798230651 0.187E-03 0.7206221332 0.0085906486 1709.7020 + 128 -217.4798467932 0.170E-03 0.7213313974 0.0085881826 1726.6582 + 129 -217.4798280519 0.170E-03 0.7210019247 0.0085877417 1747.3701 + 131 -217.4798492988 0.168E-03 0.7211460300 0.0085902587 1759.2651 + 133 -217.4798794313 0.167E-03 0.7215555775 0.0085924856 1779.0202 + 135 -217.4798488252 0.166E-03 0.7211587298 0.0085906530 1813.0647 + 138 -217.4798317471 0.164E-03 0.7208208816 0.0085909527 1848.0191 + 142 -217.4798966116 0.163E-03 0.7216497172 0.0085960923 1887.4272 + 145 -217.4799035728 0.160E-03 0.7216376748 0.0085971027 1904.0302 + 147 -217.4798960195 0.158E-03 0.7216282786 0.0085958753 1918.1232 + 149 -217.4799015172 0.158E-03 0.7215857742 0.0085972801 1929.0511 + 152 -217.4798817547 0.155E-03 0.7213355211 0.0085957596 1957.2251 + 154 -217.4798551800 0.155E-03 0.7209697855 0.0085937542 2042.8642 + 163 -217.4798112535 0.143E-03 0.7199162628 0.0085986485 2045.5907 + 164 -217.4798074232 0.143E-03 0.7198683455 0.0085979534 2052.3413 + 165 -217.4797965892 0.142E-03 0.7196438868 0.0085981065 2074.2476 + 167 -217.4797820330 0.141E-03 0.7193831041 0.0085978521 2108.3119 + 170 -217.4797929782 0.137E-03 0.7195244306 0.0085981626 2130.2006 + 175 -217.4797649138 0.135E-03 0.7191057242 0.0085974690 2144.2512 + 176 -217.4797720883 0.134E-03 0.7191200321 0.0085989290 2153.6634 + 177 -217.4797801841 0.134E-03 0.7192587016 0.0085990462 2156.8634 + 179 -217.4797748233 0.126E-03 0.7191719422 0.0085993451 2186.0834 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.916592 GB ] [ VIRT MEM : 11.557571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5107.316848 s ] [ CPU TIME: 363141.598378 s ] <<<<< .. + +* Number of generators 1310701 + +.. >>>>> [ RES MEM : 6.916592 GB ] [ VIRT MEM : 11.557571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5107.320093 s ] [ CPU TIME: 363141.828337 s ] <<<<< .. + +* Number of selectors 1310701 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8905023748926660 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.40554643 +# PT2 -0.07422840 0.00012595 +# rPT2 -0.07359552 0.00012487 +# +# E+PT2 -217.47977482 0.00012595 +# E+rPT2 -217.47914195 0.00012487 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 7.585958986979704E-004 + E = -217.405546426673 + Variance = 0.719171942229483 + PT norm = 9.273265390712661E-002 + PT2 = -7.422839665860415E-002 + rPT2 = -7.359552335540739E-002 + E+PT2 = -217.479774823332 +/- 1.259475139130127E-004 + E+rPT2 = -217.479141950029 +/- 1.248736820272702E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.83978731886 + Vee = 439.671151073605 + Vecp = 0.000000000000000E+000 + T = 273.486070412567 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0743 -217.48818487 + -0.0755 -217.48847837 + -0.0863 -217.48906285 + -0.1243 -217.49093021 + -0.1844 -217.49040572 + -0.2540 -217.48978798 + -0.3253 -217.48862862 + =========== =================== + +* Number of unique beta determinants 409501 +* Number of unique alpha determinants 417727 + +.. >>>>> [ RES MEM : 6.391396 GB ] [ VIRT MEM : 11.460548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5195.897093 s ] [ CPU TIME: 369365.131188 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.710717469453812 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.4055464267 0.000759 0.693E-04 + 2 -217.4060657415 0.000914 0.140E-05 + 3 -217.4060679411 0.000918 0.278E-06 + 4 -217.4060682733 0.000921 0.800E-08 + 5 -217.4060683017 0.000923 0.825E-09 + 6 -217.4060683042 0.000924 0.415E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.244587 GB ] [ VIRT MEM : 14.258514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5701.746137 s ] [ CPU TIME: 404847.703082 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.252377 GB ] [ VIRT MEM : 11.327351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5701.968886 s ] [ CPU TIME: 404854.505759 s ] <<<<< .. + +* Energy of state 1 -217.4060683041923 +* S^2 of state 1 0.9236697884958349E-03 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.067112 GB ] [ VIRT MEM : 10.673031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5730.302022 s ] [ CPU TIME: 405200.710835 s ] <<<<< .. + +* Number of generators 2621381 + +.. >>>>> [ RES MEM : 6.067112 GB ] [ VIRT MEM : 10.673031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5730.308157 s ] [ CPU TIME: 405201.151721 s ] <<<<< .. + +* Number of selectors 2621381 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -217.4060683041923 + +.. >>>>> [ RES MEM : 6.329197 GB ] [ VIRT MEM : 10.933777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5731.873538 s ] [ CPU TIME: 405299.043387 s ] <<<<< .. + +* Number of generators 2621381 + +.. >>>>> [ RES MEM : 6.329197 GB ] [ VIRT MEM : 10.933777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5731.879627 s ] [ CPU TIME: 405299.481023 s ] <<<<< .. + +* Number of selectors 2621381 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 3512595 +* Number of fragmented tasks 29659 +* Number of threads for PT2 72 +* Memory (Gb) 28.40795370887965 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4801149347 0.142E-02 0.7169639060 0.0085990207 352.0519 + 4 -217.4800441587 0.894E-03 0.7170929854 0.0085973634 426.3379 + 5 -217.4796168514 0.816E-03 0.7105026489 0.0085579427 427.4858 + 6 -217.4795626607 0.659E-03 0.7108856873 0.0085447022 457.3219 + 7 -217.4796114077 0.582E-03 0.7109618163 0.0085409796 490.1600 + 8 -217.4789215145 0.874E-03 0.7028116222 0.0084730113 587.6369 + 9 -217.4789548764 0.768E-03 0.7043434872 0.0084698934 625.5401 + 11 -217.4791069474 0.639E-03 0.7047974223 0.0084844169 644.4436 + 12 -217.4793771871 0.644E-03 0.7062876444 0.0085243993 715.9732 + 13 -217.4792507785 0.606E-03 0.7055228325 0.0085129510 752.0629 + 14 -217.4791931108 0.563E-03 0.7050137739 0.0085058205 819.9704 + 15 -217.4791649067 0.524E-03 0.7043298749 0.0085063223 866.1889 + 18 -217.4790465802 0.473E-03 0.7048074834 0.0084770115 871.9036 + 19 -217.4791015450 0.460E-03 0.7059109129 0.0084740235 934.6979 + 20 -217.4791646161 0.440E-03 0.7064157363 0.0084812449 1007.0190 + 22 -217.4789247371 0.433E-03 0.7046826375 0.0084470738 1010.3351 + 23 -217.4788453794 0.421E-03 0.7042240634 0.0084337476 1064.5699 + 25 -217.4788912363 0.395E-03 0.7052165955 0.0084297670 1126.9703 + 26 -217.4789170289 0.380E-03 0.7064007018 0.0084254055 1137.0549 + 27 -217.4790407637 0.387E-03 0.7070818855 0.0084452312 1191.6603 + 28 -217.4791220178 0.381E-03 0.7077900627 0.0084580545 1255.9762 + 29 -217.4791287048 0.368E-03 0.7079493646 0.0084568510 1268.0089 + 30 -217.4791643532 0.371E-03 0.7091192592 0.0084515426 1344.0292 + 32 -217.4793566566 0.374E-03 0.7123359029 0.0084636060 1401.4649 + 33 -217.4794086301 0.366E-03 0.7123367427 0.0084745496 1423.5819 + 34 -217.4794012104 0.356E-03 0.7122526256 0.0084720517 1447.3379 + 35 -217.4794603159 0.350E-03 0.7128363362 0.0084788835 1476.2340 + 36 -217.4794586376 0.340E-03 0.7128001803 0.0084803133 1549.6316 + 38 -217.4795903753 0.352E-03 0.7144364942 0.0084925001 1561.1519 + 40 -217.4796350634 0.336E-03 0.7144593205 0.0085000667 1593.6749 + 41 -217.4795995451 0.330E-03 0.7140784976 0.0084949147 1654.8730 + 43 -217.4796984087 0.318E-03 0.7151653882 0.0085086081 1718.6865 + 45 -217.4796652537 0.310E-03 0.7145995708 0.0085065978 1753.3699 + 46 -217.4797095335 0.307E-03 0.7154016620 0.0085087524 1758.8839 + 47 -217.4797091033 0.300E-03 0.7154474577 0.0085075730 1784.3029 + 48 -217.4797452030 0.296E-03 0.7158200123 0.0085103186 1812.5613 + 49 -217.4796411225 0.308E-03 0.7143277685 0.0085033830 1843.1729 + 50 -217.4796401258 0.302E-03 0.7141999748 0.0085036845 1873.0439 + 51 -217.4796733994 0.298E-03 0.7147093771 0.0085049297 1901.9709 + 52 -217.4796398186 0.294E-03 0.7143107927 0.0085013091 1932.1606 + 53 -217.4796471481 0.288E-03 0.7145628007 0.0085015457 2003.0088 + 55 -217.4795858976 0.256E-03 0.7140990172 0.0084922560 2010.9238 + 56 -217.4795913674 0.252E-03 0.7139979672 0.0084950707 2018.3900 + 58 -217.4795886429 0.244E-03 0.7139348981 0.0084924019 2059.9549 + 60 -217.4796257215 0.239E-03 0.7141460314 0.0084976082 2146.9228 + 63 -217.4796883626 0.236E-03 0.7149512022 0.0085029195 2172.8449 + 64 -217.4796986667 0.232E-03 0.7150903476 0.0085029447 2210.9569 + 68 -217.4796882625 0.223E-03 0.7150991251 0.0085009912 2212.7039 + 69 -217.4797415468 0.227E-03 0.7154439251 0.0085108704 2288.8584 + 73 -217.4798025934 0.217E-03 0.7158799518 0.0085195871 2296.1569 + 74 -217.4798123473 0.214E-03 0.7158722482 0.0085215470 2364.1879 + 75 -217.4798107620 0.211E-03 0.7158763190 0.0085221504 2376.9137 + 76 -217.4797839175 0.210E-03 0.7155537370 0.0085193267 2395.7709 + 77 -217.4798201355 0.210E-03 0.7161923807 0.0085200958 2447.1865 + 78 -217.4798083992 0.208E-03 0.7158036055 0.0085220400 2485.2764 + 80 -217.4797668787 0.208E-03 0.7153802289 0.0085189888 2513.6069 + 82 -217.4797188962 0.205E-03 0.7147017320 0.0085152382 2557.3049 + 83 -217.4796944238 0.204E-03 0.7143120449 0.0085139079 2564.9788 + 84 -217.4797341925 0.206E-03 0.7146465624 0.0085180335 2609.4049 + 85 -217.4797531809 0.204E-03 0.7147933824 0.0085205964 2618.2130 + 86 -217.4797576459 0.202E-03 0.7147111901 0.0085226709 2630.2045 + 87 -217.4797351400 0.186E-03 0.7144450855 0.0085219108 2639.8411 + 89 -217.4797415446 0.182E-03 0.7143456709 0.0085236499 2655.3199 + 91 -217.4797133811 0.184E-03 0.7142486392 0.0085196368 2716.7650 + 92 -217.4797709555 0.191E-03 0.7150825355 0.0085229248 2743.1820 + 93 -217.4797994022 0.191E-03 0.7153383898 0.0085250860 2752.1016 + 95 -217.4797665042 0.190E-03 0.7151233385 0.0085205410 2763.0288 + 96 -217.4797577171 0.188E-03 0.7150055831 0.0085193249 2771.4964 + 97 -217.4797677864 0.186E-03 0.7151789980 0.0085194260 2814.0395 + 98 -217.4797568184 0.185E-03 0.7148913759 0.0085199405 2833.8489 + 100 -217.4797416583 0.182E-03 0.7148280180 0.0085175673 2852.7769 + 101 -217.4797164723 0.170E-03 0.7145774677 0.0085147287 2861.1866 + 103 -217.4796972210 0.168E-03 0.7144101248 0.0085113884 2892.9061 + 104 -217.4797109565 0.167E-03 0.7145483076 0.0085127593 2923.0119 + 105 -217.4797296340 0.167E-03 0.7147200169 0.0085151932 2951.9401 + 108 -217.4797406767 0.162E-03 0.7149868256 0.0085144652 2974.0769 + 110 -217.4796931016 0.163E-03 0.7143269938 0.0085118311 2985.8319 + 111 -217.4796756326 0.163E-03 0.7139684512 0.0085125867 3080.6109 + 115 -217.4797088788 0.163E-03 0.7143813607 0.0085166547 3086.7369 + 117 -217.4797119427 0.155E-03 0.7143215935 0.0085197187 3111.1912 + 120 -217.4796750379 0.153E-03 0.7137148864 0.0085183809 3191.2505 + 121 -217.4796530141 0.153E-03 0.7133690966 0.0085176834 3203.3029 + 123 -217.4796593812 0.153E-03 0.7136202361 0.0085166307 3212.8116 + 124 -217.4796369159 0.153E-03 0.7133725529 0.0085151811 3276.3088 + 125 -217.4796550002 0.153E-03 0.7135309731 0.0085175190 3300.6594 + 126 -217.4796697319 0.152E-03 0.7137370361 0.0085183800 3325.0372 + 128 -217.4796919121 0.143E-03 0.7137633506 0.0085215960 3338.1189 + 129 -217.4797090954 0.143E-03 0.7140276859 0.0085227511 3349.2729 + 131 -217.4797127381 0.141E-03 0.7139689206 0.0085237459 3389.6338 + 135 -217.4797295584 0.137E-03 0.7141331719 0.0085262543 3445.0986 + 137 -217.4797265573 0.136E-03 0.7141007740 0.0085265339 3492.6778 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.422237 GB ] [ VIRT MEM : 12.741127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9235.790333 s ] [ CPU TIME: 655404.326742 s ] <<<<< .. + +* Number of generators 2621381 + +.. >>>>> [ RES MEM : 8.422237 GB ] [ VIRT MEM : 12.741127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9235.796417 s ] [ CPU TIME: 655404.763632 s ] <<<<< .. + +* Number of selectors 2621381 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8913294091915205 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.40606830 +# PT2 -0.07365825 0.00013578 +# rPT2 -0.07303551 0.00013463 +# +# E+PT2 -217.47972656 0.00013578 +# E+rPT2 -217.47910382 0.00013463 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 9.236697884958349E-004 + E = -217.406068304192 + Variance = 0.714100773966963 + PT norm = 9.233923281942247E-002 + PT2 = -7.365825311700940E-002 + rPT2 = -7.303551333536032E-002 + E+PT2 = -217.479726557309 +/- 1.357797843186335E-004 + E+rPT2 = -217.479103817528 +/- 1.346318413569042E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.83930994506 + Vee = 439.669339434270 + Vecp = 0.000000000000000E+000 + T = 273.486882800577 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0736 -217.47413064 + -0.0743 -217.48229402 + -0.0755 -217.48588604 + -0.0863 -217.48877137 + -0.1243 -217.49079173 + -0.1844 -217.49034774 + -0.2540 -217.48978134 + =========== =================== + +* Number of unique beta determinants 769994 +* Number of unique alpha determinants 782128 + +.. >>>>> [ RES MEM : 7.387413 GB ] [ VIRT MEM : 12.998096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9493.357309 s ] [ CPU TIME: 673355.724251 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.263777080923319 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.4060683043 0.000924 0.686E-04 + 2 -217.4065976173 0.001080 0.135E-05 + 3 -217.4065996661 0.001085 0.256E-06 + 4 -217.4065999920 0.001090 0.746E-08 + 5 -217.4066000210 0.001093 0.126E-08 + 6 -217.4066000243 0.001093 0.514E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.350056 GB ] [ VIRT MEM : 18.834972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10995.430117 s ] [ CPU TIME: 778259.557176 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.209621 GB ] [ VIRT MEM : 12.817379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10995.868400 s ] [ CPU TIME: 778266.363048 s ] <<<<< .. + +* Energy of state 1 -217.4066000242924 +* S^2 of state 1 0.1092966612853162E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.888329 GB ] [ VIRT MEM : 11.835159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11054.938196 s ] [ CPU TIME: 778931.154471 s ] <<<<< .. + +* Number of generators 5242701 + +.. >>>>> [ RES MEM : 6.888329 GB ] [ VIRT MEM : 11.835159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11054.950415 s ] [ CPU TIME: 778932.032143 s ] <<<<< .. + +* Number of selectors 5242701 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -217.4066000242924 + +.. >>>>> [ RES MEM : 7.883060 GB ] [ VIRT MEM : 12.832253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11058.557690 s ] [ CPU TIME: 779116.309457 s ] <<<<< .. + +* Number of generators 5242701 + +.. >>>>> [ RES MEM : 7.883060 GB ] [ VIRT MEM : 12.832253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11058.569199 s ] [ CPU TIME: 779116.320879 s ] <<<<< .. + +* Number of selectors 5242701 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 6772513 +* Number of fragmented tasks 29686 +* Number of threads for PT2 72 +* Memory (Gb) 41.48091743987054 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4792700466 0.158E-02 0.7031690659 0.0084765067 635.3578 + 4 -217.4802705514 0.158E-02 0.7139395860 0.0085640696 783.8257 + 5 -217.4801095942 0.121E-02 0.7127479260 0.0085253721 878.1525 + 6 -217.4803985354 0.102E-02 0.7134190192 0.0085720426 1044.4728 + 7 -217.4804944310 0.828E-03 0.7152680357 0.0085612178 1154.3558 + 8 -217.4799207624 0.928E-03 0.7076927375 0.0085185611 1245.3383 + 9 -217.4801301249 0.843E-03 0.7129273221 0.0085126975 1357.3636 + 10 -217.4802006261 0.798E-03 0.7174372212 0.0084807132 1374.7203 + 11 -217.4801765965 0.721E-03 0.7159953957 0.0084862214 1497.8650 + 12 -217.4801821716 0.656E-03 0.7167413457 0.0084813720 1611.4509 + 13 -217.4799479204 0.648E-03 0.7154884487 0.0084518374 1697.4948 + 14 -217.4800432046 0.607E-03 0.7150516404 0.0084784472 1849.3349 + 15 -217.4801519596 0.575E-03 0.7156954918 0.0084889850 1962.3949 + 17 -217.4804701404 0.563E-03 0.7203631731 0.0085095150 1964.4209 + 18 -217.4805487342 0.536E-03 0.7214315704 0.0085134288 2058.7459 + 19 -217.4805582377 0.523E-03 0.7213264187 0.0085158314 2226.1076 + 20 -217.4804529929 0.507E-03 0.7198139671 0.0085051767 2351.3448 + 22 -217.4803753375 0.492E-03 0.7193196452 0.0084989760 2457.3168 + 23 -217.4802942231 0.477E-03 0.7182623836 0.0084932634 2500.2998 + 24 -217.4802773750 0.457E-03 0.7180236690 0.0084897940 2683.6509 + 25 -217.4801918510 0.447E-03 0.7166459173 0.0084838429 2702.3288 + 27 -217.4800992381 0.446E-03 0.7154271089 0.0084826049 2792.9098 + 28 -217.4801254146 0.430E-03 0.7155354520 0.0084860573 2946.6468 + 29 -217.4801199462 0.415E-03 0.7153004981 0.0084857487 3047.8509 + 30 -217.4801773157 0.416E-03 0.7154532934 0.0084936027 3099.6979 + 31 -217.4801592978 0.403E-03 0.7159184710 0.0084869913 3183.5940 + 32 -217.4801202336 0.392E-03 0.7149290592 0.0084920767 3346.1650 + 33 -217.4801366775 0.380E-03 0.7153482321 0.0084926273 3399.5795 + 34 -217.4801345965 0.369E-03 0.7151933099 0.0084932664 3482.5418 + 35 -217.4802053864 0.365E-03 0.7157837665 0.0085021461 3556.2653 + 36 -217.4802775516 0.362E-03 0.7165734224 0.0085077871 3633.8446 + 37 -217.4802406574 0.354E-03 0.7162016712 0.0085015567 3699.2398 + 38 -217.4802653871 0.345E-03 0.7166257174 0.0085030372 3723.2919 + 39 -217.4802918748 0.337E-03 0.7166598365 0.0085079169 3750.9908 + 40 -217.4802846034 0.329E-03 0.7163646286 0.0085108805 3850.3624 + 41 -217.4801893477 0.335E-03 0.7152487471 0.0085030852 3936.3757 + 42 -217.4801271862 0.333E-03 0.7144858815 0.0084977835 4057.9259 + 43 -217.4801398815 0.325E-03 0.7143779833 0.0085018862 4182.7688 + 45 -217.4802356031 0.305E-03 0.7156029981 0.0085079895 4277.4338 + 46 -217.4802135850 0.299E-03 0.7156531885 0.0085029954 4305.8458 + 47 -217.4802566648 0.296E-03 0.7163261268 0.0085043596 4328.3798 + 48 -217.4803098228 0.294E-03 0.7171771466 0.0085068645 4469.9050 + 49 -217.4802293441 0.299E-03 0.7161403620 0.0084993654 4510.7072 + 50 -217.4802214089 0.293E-03 0.7160855230 0.0085003981 4606.3778 + 51 -217.4802204131 0.288E-03 0.7159987373 0.0085013528 4626.7838 + 52 -217.4801733841 0.286E-03 0.7152835490 0.0084979017 4709.7904 + 54 -217.4801877102 0.276E-03 0.7155830762 0.0084985761 4797.0638 + 55 -217.4801327177 0.276E-03 0.7149654505 0.0084935943 4849.8008 + 56 -217.4801542822 0.265E-03 0.7155738162 0.0084877232 4864.7863 + 57 -217.4801624398 0.260E-03 0.7157257430 0.0084869510 4868.9449 + 58 -217.4802168412 0.261E-03 0.7164880737 0.0084892800 4965.5622 + 59 -217.4801557797 0.264E-03 0.7157308811 0.0084845251 5021.0032 + 60 -217.4802038189 0.264E-03 0.7164925771 0.0084884935 5025.9534 + 61 -217.4801536451 0.264E-03 0.7157737728 0.0084850444 5151.4036 + 62 -217.4801148486 0.263E-03 0.7151014328 0.0084831164 5155.7819 + 63 -217.4801186682 0.259E-03 0.7149214131 0.0084859570 5284.9428 + 64 -217.4801110428 0.255E-03 0.7145907162 0.0084877261 5295.8669 + 67 -217.4800767597 0.245E-03 0.7144958845 0.0084832318 5319.9804 + 68 -217.4800502740 0.242E-03 0.7140356144 0.0084818491 5376.8188 + 69 -217.4800943926 0.244E-03 0.7144014050 0.0084886479 5425.4538 + 70 -217.4801283100 0.243E-03 0.7149042596 0.0084917291 5496.7038 + 71 -217.4800935295 0.242E-03 0.7143154138 0.0084901980 5571.7316 + 72 -217.4801357522 0.242E-03 0.7149500504 0.0084916196 5590.4664 + 74 -217.4801565852 0.236E-03 0.7147074534 0.0084992333 5688.9878 + 75 -217.4801776651 0.234E-03 0.7150823261 0.0085003726 5723.2498 + 76 -217.4801412309 0.233E-03 0.7143725712 0.0085005643 5765.5178 + 77 -217.4801364553 0.230E-03 0.7142306295 0.0084999190 5884.1998 + 78 -217.4801283504 0.228E-03 0.7142333074 0.0084983592 5974.2409 + 80 -217.4801068209 0.225E-03 0.7137780192 0.0085000038 6034.0019 + 82 -217.4800316921 0.226E-03 0.7128290834 0.0084932093 6115.5948 + 83 -217.4800278527 0.224E-03 0.7125985070 0.0084942059 6146.1779 + 84 -217.4799951073 0.209E-03 0.7123366451 0.0084908556 6221.8900 + 85 -217.4800121972 0.207E-03 0.7127271307 0.0084899791 6304.3029 + 86 -217.4800216825 0.205E-03 0.7130635126 0.0084889691 6376.8430 + 87 -217.4800494959 0.204E-03 0.7134277768 0.0084904077 6428.8155 + 89 -217.4800585055 0.202E-03 0.7135562479 0.0084905715 6493.1339 + 91 -217.4800180454 0.200E-03 0.7131729417 0.0084862560 6569.5689 + 92 -217.4800306137 0.198E-03 0.7131795796 0.0084881384 6604.4708 + 93 -217.4800117540 0.197E-03 0.7129528921 0.0084859146 6671.4029 + 96 -217.4799871252 0.192E-03 0.7127019148 0.0084810204 6730.9599 + 97 -217.4799569836 0.192E-03 0.7123179269 0.0084784185 6836.3638 + 100 -217.4800161059 0.172E-03 0.7133695534 0.0084793652 6863.2610 + 101 -217.4799953788 0.172E-03 0.7131013168 0.0084775491 6903.3538 + 103 -217.4799440328 0.173E-03 0.7123479360 0.0084746262 7006.4941 + 104 -217.4799237924 0.172E-03 0.7119929313 0.0084735940 7083.4599 + 105 -217.4799278071 0.171E-03 0.7121103326 0.0084737884 7144.9975 + 107 -217.4799146765 0.168E-03 0.7118128401 0.0084744036 7155.4902 + 108 -217.4799266564 0.167E-03 0.7120318589 0.0084745064 7164.6668 + 109 -217.4799216725 0.165E-03 0.7120377357 0.0084737848 7187.8549 + 111 -217.4798724155 0.166E-03 0.7113209852 0.0084699997 7281.2590 + 112 -217.4798940974 0.166E-03 0.7116317164 0.0084713306 7296.9799 + 113 -217.4798859071 0.165E-03 0.7115528753 0.0084709797 7350.6140 + 114 -217.4798570634 0.159E-03 0.7110360387 0.0084712557 7446.9758 + 116 -217.4798595049 0.157E-03 0.7111979811 0.0084697592 7456.3608 + 117 -217.4798396548 0.157E-03 0.7109260136 0.0084689505 7460.0729 + 118 -217.4798087667 0.159E-03 0.7105768255 0.0084661700 7506.3858 + 120 -217.4798130368 0.156E-03 0.7105975830 0.0084665589 7656.0786 + 123 -217.4798312428 0.154E-03 0.7109584911 0.0084669457 7799.7349 + 124 -217.4798216982 0.153E-03 0.7108641316 0.0084656548 7822.2582 + 125 -217.4798418010 0.153E-03 0.7110479557 0.0084683299 7980.6312 + 126 -217.4798320799 0.152E-03 0.7109542112 0.0084676071 7988.1203 + 127 -217.4798373800 0.151E-03 0.7110244635 0.0084673669 7998.9788 + 128 -217.4798292208 0.143E-03 0.7104989929 0.0084719921 8054.6819 + 129 -217.4798537840 0.144E-03 0.7109561168 0.0084724796 8076.6041 + 131 -217.4798305999 0.142E-03 0.7105167544 0.0084725207 8159.6844 + 132 -217.4798286941 0.141E-03 0.7104560662 0.0084723038 8161.9953 + 134 -217.4798321478 0.139E-03 0.7104231844 0.0084732479 8167.0176 + 135 -217.4798162640 0.139E-03 0.7101606770 0.0084727434 8208.2633 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.078335 GB ] [ VIRT MEM : 14.298210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19290.339784 s ] [ CPU TIME: 1367151.042009 s ] <<<<< .. + +* Number of generators 5242701 + +.. >>>>> [ RES MEM : 10.078335 GB ] [ VIRT MEM : 14.298210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19290.350989 s ] [ CPU TIME: 1367151.053137 s ] <<<<< .. + +* Number of selectors 5242701 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8919914048690122 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.40660002 +# PT2 -0.07321624 0.00013925 +# rPT2 -0.07260111 0.00013808 +# +# E+PT2 -217.47981626 0.00013925 +# E+rPT2 -217.47920113 0.00013808 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 1.092966612853162E-003 + E = -217.406600024292 + Variance = 0.710160676997078 + PT norm = 9.204750595891915E-002 + PT2 = -7.321623968436497E-002 + rPT2 = -7.260110911963250E-002 + E+PT2 = -217.479816263977 +/- 1.392458289338274E-004 + E+rPT2 = -217.479201133412 +/- 1.380759468727169E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.83740929505 + Vee = 439.666409080151 + Vecp = 0.000000000000000E+000 + T = 273.487380784587 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0730 -217.49546534 + -0.0736 -217.48305834 + -0.0743 -217.48426580 + -0.0755 -217.48609096 + -0.0863 -217.48868194 + -0.1243 -217.49071878 + -0.1844 -217.49031919 + =========== =================== + +* Number of unique beta determinants 1382950 +* Number of unique alpha determinants 1420028 + +.. >>>>> [ RES MEM : 10.982765 GB ] [ VIRT MEM : 17.646362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20190.143620 s ] [ CPU TIME: 1429288.541305 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485748 +* Number of threads for diagonalization 72 +* Memory(Gb) 18.10134177282453 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.4066000245 0.001093 0.863E-04 + 2 -217.4072725914 0.001302 0.190E-05 + 3 -217.4072750890 0.001304 0.282E-06 + 4 -217.4072754720 0.001307 0.458E-08 + 5 -217.4072754887 0.001308 0.754E-09 + 6 -217.4072754908 0.001308 0.421E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.990528 GB ] [ VIRT MEM : 29.381180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25476.886913 s ] [ CPU TIME: 1795801.172426 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.709328 GB ] [ VIRT MEM : 17.349915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25477.751255 s ] [ CPU TIME: 1795807.804530 s ] <<<<< .. + +* Energy of state 1 -217.4072754907540 +* S^2 of state 1 0.1308453214753000E-02 +* Saved determinants 10485748 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.307602 GB ] [ VIRT MEM : 13.544731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25597.021138 s ] [ CPU TIME: 1797064.065211 s ] <<<<< .. + +* Number of generators 10485374 + +.. >>>>> [ RES MEM : 9.307602 GB ] [ VIRT MEM : 13.544731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25597.044224 s ] [ CPU TIME: 1797065.723672 s ] <<<<< .. + +* Number of selectors 10485374 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -217.4072754907540 + +.. >>>>> [ RES MEM : 10.342533 GB ] [ VIRT MEM : 14.578918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25603.804308 s ] [ CPU TIME: 1797403.009837 s ] <<<<< .. + +* Number of generators 10485374 + +.. >>>>> [ RES MEM : 10.342533 GB ] [ VIRT MEM : 14.578918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25603.826214 s ] [ CPU TIME: 1797403.031634 s ] <<<<< .. + +* Number of selectors 10485374 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 12849749 +* Number of fragmented tasks 29807 +* Number of threads for PT2 72 +* Memory (Gb) 41.24496683843434 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4797092204 0.638E-03 0.6975463737 0.0084166473 1318.7726 + 4 -217.4797231286 0.344E-03 0.6989535090 0.0084033535 1578.1868 + 5 -217.4794051141 0.428E-03 0.6950973272 0.0083935708 1841.3122 + 6 -217.4788593628 0.671E-03 0.6875207547 0.0083575039 2131.3387 + 7 -217.4792110130 0.671E-03 0.6928945255 0.0083956653 2403.2147 + 8 -217.4793938216 0.570E-03 0.6959247505 0.0084116402 2673.1355 + 9 -217.4795063660 0.514E-03 0.7001390257 0.0083876573 3047.8346 + 10 -217.4790568050 0.651E-03 0.6936259312 0.0083580928 3080.5187 + 11 -217.4791536581 0.595E-03 0.6964738879 0.0083494360 3337.7901 + 12 -217.4792700184 0.584E-03 0.6976896371 0.0083535811 3499.1480 + 13 -217.4792069836 0.540E-03 0.6971256781 0.0083422444 3879.2009 + 14 -217.4793316729 0.515E-03 0.6991299859 0.0083515723 4046.7417 + 15 -217.4792374738 0.488E-03 0.6982718935 0.0083426391 4308.4067 + 17 -217.4794158736 0.447E-03 0.7013453351 0.0083452343 4525.1625 + 18 -217.4795167613 0.433E-03 0.7021243758 0.0083580630 4789.5906 + 19 -217.4795467363 0.410E-03 0.7029129589 0.0083607142 5079.6906 + 20 -217.4795510123 0.395E-03 0.7031571843 0.0083569886 5315.6817 + 22 -217.4794764638 0.377E-03 0.7019349339 0.0083529460 5601.9917 + 23 -217.4793412346 0.386E-03 0.6999050770 0.0083447796 5677.0497 + 24 -217.4795062127 0.405E-03 0.7017307209 0.0083600298 5988.3656 + 25 -217.4794678533 0.390E-03 0.7007584871 0.0083612527 6056.0453 + 26 -217.4796032923 0.399E-03 0.7023018135 0.0083766837 6082.5656 + 27 -217.4796478522 0.386E-03 0.7029423837 0.0083772082 6382.4654 + 28 -217.4797775124 0.394E-03 0.7051893026 0.0083842726 6723.1036 + 29 -217.4797478908 0.382E-03 0.7042269715 0.0083867676 6885.5756 + 30 -217.4798008198 0.372E-03 0.7045734448 0.0083957113 7059.1056 + 31 -217.4798661072 0.366E-03 0.7051675410 0.0084033633 7308.8946 + 32 -217.4798761157 0.355E-03 0.7055554046 0.0083996655 7514.9796 + 33 -217.4799087737 0.344E-03 0.7054558027 0.0084077580 7702.9706 + 34 -217.4798440338 0.340E-03 0.7042825090 0.0084063582 7824.0065 + 35 -217.4798995880 0.334E-03 0.7044807424 0.0084183173 8084.6766 + 36 -217.4798585139 0.328E-03 0.7043715814 0.0084085830 8292.7956 + 37 -217.4798376346 0.319E-03 0.7039923784 0.0084072485 8302.8403 + 38 -217.4799353507 0.326E-03 0.7049361510 0.0084166016 8470.9476 + 39 -217.4799391620 0.317E-03 0.7046838641 0.0084194062 8561.7076 + 40 -217.4800228597 0.321E-03 0.7057910810 0.0084254098 8725.4807 + 41 -217.4799685648 0.317E-03 0.7054378930 0.0084167320 8978.0946 + 42 -217.4799043372 0.316E-03 0.7048278694 0.0084091845 9275.4440 + 43 -217.4798441792 0.315E-03 0.7042140999 0.0084028385 9523.4406 + 45 -217.4798835216 0.306E-03 0.7047787717 0.0084053550 9649.4157 + 46 -217.4799234158 0.302E-03 0.7051456282 0.0084098630 9675.7244 + 47 -217.4798456361 0.300E-03 0.7047213414 0.0083962038 9944.9057 + 48 -217.4799094024 0.300E-03 0.7056337201 0.0084010506 9972.1867 + 49 -217.4798812219 0.295E-03 0.7049065016 0.0084027312 10179.4407 + 50 -217.4798472549 0.291E-03 0.7044266209 0.0084015495 10406.4447 + 51 -217.4798622245 0.286E-03 0.7046765860 0.0084026736 10489.5266 + 52 -217.4798117625 0.285E-03 0.7039036922 0.0084002603 10774.0036 + 53 -217.4798388366 0.281E-03 0.7041263169 0.0084035151 10793.5456 + 54 -217.4798477335 0.276E-03 0.7040607203 0.0084059751 11029.4488 + 55 -217.4798158148 0.272E-03 0.7034847369 0.0084056058 11178.5484 + 58 -217.4797725049 0.244E-03 0.7034251048 0.0083954743 11433.5143 + 60 -217.4797373150 0.238E-03 0.7032207625 0.0083916425 11555.4531 + 61 -217.4797287379 0.234E-03 0.7030906151 0.0083911290 11679.2511 + 62 -217.4797023619 0.232E-03 0.7027816084 0.0083892318 11698.2846 + 63 -217.4797135750 0.228E-03 0.7027619796 0.0083929209 12021.0797 + 65 -217.4797416157 0.224E-03 0.7031377731 0.0083957697 12089.8352 + 67 -217.4797765557 0.223E-03 0.7035791625 0.0083973351 12213.8691 + 68 -217.4798016074 0.221E-03 0.7039787272 0.0083996509 12280.2718 + 69 -217.4798180417 0.219E-03 0.7040995311 0.0084004806 12420.6256 + 70 -217.4798218465 0.215E-03 0.7040348994 0.0084024238 12512.3518 + 71 -217.4798246326 0.219E-03 0.7040438410 0.0084030315 12749.9168 + 74 -217.4798113419 0.210E-03 0.7036436723 0.0084042098 12963.9427 + 75 -217.4798073660 0.208E-03 0.7036691927 0.0084040129 13060.7236 + 76 -217.4798388827 0.207E-03 0.7039241806 0.0084077017 13107.7556 + 77 -217.4798275010 0.205E-03 0.7038910935 0.0084052211 13336.1657 + 78 -217.4798134412 0.203E-03 0.7035524193 0.0084054537 13508.7887 + 79 -217.4797883635 0.202E-03 0.7033402029 0.0084016303 13513.7806 + 80 -217.4797628636 0.201E-03 0.7030971774 0.0083979850 13681.5500 + 81 -217.4797643536 0.198E-03 0.7031120833 0.0083977584 13881.0442 + 83 -217.4797618875 0.196E-03 0.7028689244 0.0083978053 13913.5465 + 84 -217.4797443355 0.194E-03 0.7026060205 0.0083963723 14135.9649 + 85 -217.4797388121 0.192E-03 0.7026351769 0.0083952222 14138.5189 + 86 -217.4797754506 0.196E-03 0.7030839940 0.0083978779 14384.6732 + 87 -217.4798593555 0.211E-03 0.7042576381 0.0084033806 14571.6007 + 88 -217.4798434563 0.209E-03 0.7039810655 0.0084023840 14604.4988 + 89 -217.4798780508 0.210E-03 0.7042723243 0.0084060981 14683.1527 + 91 -217.4798508604 0.206E-03 0.7039249371 0.0084046277 14886.2606 + 92 -217.4798552763 0.204E-03 0.7042393163 0.0084017303 15003.1855 + 95 -217.4799084864 0.200E-03 0.7048749698 0.0084071798 15112.9507 + 96 -217.4799007897 0.198E-03 0.7046198408 0.0084080512 15346.8047 + 97 -217.4799058204 0.196E-03 0.7047279265 0.0084084052 15422.9587 + 98 -217.4798437876 0.182E-03 0.7041315368 0.0084007890 15454.5116 + 100 -217.4798722499 0.182E-03 0.7047951191 0.0084003733 15635.2386 + 103 -217.4798371466 0.179E-03 0.7044879716 0.0083959071 15849.3316 + 104 -217.4798569108 0.178E-03 0.7046102557 0.0083986886 16004.8755 + 105 -217.4798534964 0.177E-03 0.7044215760 0.0083992501 16145.3496 + 109 -217.4798142243 0.174E-03 0.7036785977 0.0083976088 16353.8119 + 110 -217.4797786826 0.176E-03 0.7032306061 0.0083943683 16380.4866 + 111 -217.4797586864 0.176E-03 0.7029996801 0.0083921644 16420.8646 + 112 -217.4797656145 0.171E-03 0.7033691905 0.0083879130 16541.7516 + 113 -217.4797434558 0.171E-03 0.7031070202 0.0083858384 16759.3469 + 114 -217.4797421184 0.169E-03 0.7030541045 0.0083858561 16813.8106 + 115 -217.4797285254 0.168E-03 0.7028574285 0.0083853234 16894.1031 + 117 -217.4797111235 0.166E-03 0.7024678533 0.0083852045 16912.3570 + 118 -217.4796925770 0.166E-03 0.7023645039 0.0083826519 16949.9811 + 119 -217.4797168205 0.166E-03 0.7027189993 0.0083835696 16997.1539 + 120 -217.4796914416 0.167E-03 0.7023811401 0.0083816682 17230.3763 + 122 -217.4796716175 0.165E-03 0.7019569824 0.0083820036 17299.8346 + 123 -217.4796865708 0.164E-03 0.7020499826 0.0083838897 17452.3286 + 124 -217.4796656089 0.164E-03 0.7017139617 0.0083827409 17707.0527 + 125 -217.4796345317 0.154E-03 0.7015270829 0.0083788608 17791.9506 + 126 -217.4796452793 0.153E-03 0.7015924869 0.0083808742 17967.9346 + 128 -217.4796532401 0.151E-03 0.7019243914 0.0083789229 18165.6265 + 129 -217.4796682357 0.151E-03 0.7022102182 0.0083792144 18177.8817 + 131 -217.4796509570 0.149E-03 0.7019005393 0.0083787620 18369.0671 + 132 -217.4796490911 0.148E-03 0.7018545232 0.0083789647 18393.7766 + 134 -217.4796565689 0.146E-03 0.7021145121 0.0083782143 18462.9976 + 135 -217.4796500134 0.145E-03 0.7019922417 0.0083782472 18642.1139 + 137 -217.4796935172 0.147E-03 0.7023264153 0.0083841582 18823.4201 + 138 -217.4796855930 0.147E-03 0.7022351265 0.0083832020 18954.2376 + 139 -217.4796935953 0.146E-03 0.7023954868 0.0083835161 19045.6327 + 141 -217.4796964653 0.142E-03 0.7025963387 0.0083821267 19076.0766 + 142 -217.4796983168 0.141E-03 0.7025717407 0.0083825620 19125.8967 + 143 -217.4796849894 0.141E-03 0.7024946690 0.0083811003 19217.8802 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.920780 GB ] [ VIRT MEM : 17.207802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44860.206003 s ] [ CPU TIME: 3172182.054871 s ] <<<<< .. + +* Number of generators 10485374 + +.. >>>>> [ RES MEM : 12.920780 GB ] [ VIRT MEM : 17.207802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44860.228055 s ] [ CPU TIME: 3172182.076818 s ] <<<<< .. + +* Number of selectors 10485374 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 10485748 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.40727549 +# PT2 -0.07240950 0.00014076 +# rPT2 -0.07180767 0.00013959 +# +# E+PT2 -217.47968499 0.00014076 +# E+rPT2 -217.47908316 0.00013959 +# ============ ============================= + + N_det = 10485748 + N_states = 1 + + * State 1 + < S^2 > = 1.308453214753000E-003 + E = -217.407275490754 + Variance = 0.702494669016390 + PT norm = 9.154834946932471E-002 + PT2 = -7.240949868136393E-002 + rPT2 = -7.180767138584773E-002 + E+PT2 = -217.479684989435 +/- 1.407554848561360E-004 + E+rPT2 = -217.479083162140 +/- 1.395856039106428E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.83606138586 + Vee = 439.663478416323 + Vecp = 0.000000000000000E+000 + T = 273.488288072762 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0726 -217.46840653 + -0.0730 -217.47673945 + -0.0736 -217.47759415 + -0.0743 -217.48037241 + -0.0755 -217.48339862 + -0.0863 -217.48819598 + -0.1243 -217.49055183 + =========== =================== + +Wall time: 12:28:15 + diff --git a/benzene/cc-pvdz/benzene.natorb.out b/benzene/cc-pvdz/benzene.natorb.out new file mode 100644 index 0000000..d482e21 --- /dev/null +++ b/benzene/cc-pvdz/benzene.natorb.out @@ -0,0 +1,245 @@ +Date: 24/10/2020 24:51:46 +=============== +Quantum Package +=============== + +Git Commit: Fixed NaN bug in DIIS +Git Date : Wed Sep 2 18:48:45 2020 +0200 +Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 +EZFIO Dir : benzene + + +Task server running : tcp://172.28.1.114:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.018872 s ] [ CPU TIME: 0.030657 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023519 s ] [ CPU TIME: 0.031217 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.032347 s ] [ CPU TIME: 0.032298 s ] <<<<< .. + +* mo_num 114 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017628 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.039384 s ] [ CPU TIME: 0.033302 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.925163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.221979 s ] [ CPU TIME: 11.084540 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.925163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.249911 s ] [ CPU TIME: 13.035574 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 10485748 +* Dimension of the psi arrays 10485748 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1382950 +* Number of unique alpha determinants 1420028 + Read psi_coef 10485748 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.225655 GB ] [ VIRT MEM : 7.250816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.827350 s ] [ CPU TIME: 3184.261239 s ] <<<<< .. + +* Number of active MOs 108 +* Number of core MOs 6 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 5 6 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 + Core, Inactive and Active MOs: + 1 2 3 4 5 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 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 + +.. >>>>> [ RES MEM : 2.225891 GB ] [ VIRT MEM : 7.250816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.855306 s ] [ CPU TIME: 3186.243534 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 2.0000000000 10.0000000000 + 6 2.0000000000 12.0000000000 + 7 1.9947554372 13.9947554372 + 8 1.9912140186 15.9859694558 + 9 1.9912098224 17.9771792783 + 10 1.9895975379 19.9667768161 + 11 1.9887363844 21.9555132005 + 12 1.9884753386 23.9439885391 + 13 1.9884659996 25.9324545387 + 14 1.9866302597 27.9190847984 + 15 1.9853958158 29.9044806142 + 16 1.9853865967 31.8898672109 + 17 1.9834089124 33.8732761232 + 18 1.9821749911 35.8554511144 + 19 1.9821691657 37.8376202801 + 20 1.9748377316 39.8124580117 + 21 1.9745947180 41.7870527297 + 22 0.0191963845 41.8062491142 + 23 0.0189452369 41.8251943511 + 24 0.0097056899 41.8349000410 + 25 0.0093309487 41.8442309897 + 26 0.0093305629 41.8535615526 + 27 0.0078918861 41.8614534387 + 28 0.0078912089 41.8693446476 + 29 0.0066122385 41.8759568861 + 30 0.0066010704 41.8825579565 + 31 0.0065988597 41.8891568162 + 32 0.0063987104 41.8955555266 + 33 0.0063399922 41.9018955188 + 34 0.0060466616 41.9079421804 + 35 0.0059791226 41.9139213030 + 36 0.0059771394 41.9198984424 + 37 0.0054203331 41.9253187756 + 38 0.0054004842 41.9307192598 + 39 0.0053987698 41.9361180296 + 40 0.0044611566 41.9405791862 + 41 0.0044606196 41.9450398058 + 42 0.0039451276 41.9489849334 + 43 0.0035966738 41.9525816073 + 44 0.0031074595 41.9556890668 + 45 0.0030766597 41.9587657265 + 46 0.0030755630 41.9618412895 + 47 0.0025133958 41.9643546852 + 48 0.0025111594 41.9668658446 + 49 0.0024388046 41.9693046492 + 50 0.0018600700 41.9711647193 + 51 0.0017211883 41.9728859076 + 52 0.0017209462 41.9746068538 + 53 0.0015410989 41.9761479527 + 54 0.0015405637 41.9776885164 + 55 0.0013230611 41.9790115775 + 56 0.0013193659 41.9803309434 + 57 0.0011912523 41.9815221957 + 58 0.0011909758 41.9827131715 + 59 0.0011633256 41.9838764971 + 60 0.0011614075 41.9850379046 + 61 0.0011152848 41.9861531894 + 62 0.0011148072 41.9872679966 + 63 0.0010547089 41.9883227055 + 64 0.0007456328 41.9890683383 + 65 0.0007159647 41.9897843030 + 66 0.0006395028 41.9904238058 + 67 0.0006394102 41.9910632160 + 68 0.0006046422 41.9916678582 + 69 0.0006043195 41.9922721777 + 70 0.0005083901 41.9927805678 + 71 0.0005080906 41.9932886584 + 72 0.0004254189 41.9937140773 + 73 0.0004249324 41.9941390096 + 74 0.0004149158 41.9945539254 + 75 0.0003652174 41.9949191428 + 76 0.0003649730 41.9952841157 + 77 0.0003076910 41.9955918067 + 78 0.0003001401 41.9958919469 + 79 0.0002909837 41.9961829306 + 80 0.0002908347 41.9964737653 + 81 0.0002343176 41.9967080828 + 82 0.0002299506 41.9969380334 + 83 0.0001925932 41.9971306266 + 84 0.0001923604 41.9973229870 + 85 0.0001909875 41.9975139745 + 86 0.0001891102 41.9977030847 + 87 0.0001750834 41.9978781681 + 88 0.0001747966 41.9980529647 + 89 0.0001740737 41.9982270385 + 90 0.0001664074 41.9983934458 + 91 0.0001619968 41.9985554426 + 92 0.0001453851 41.9987008277 + 93 0.0001194554 41.9988202831 + 94 0.0001193393 41.9989396225 + 95 0.0001098650 41.9990494875 + 96 0.0001018928 41.9991513802 + 97 0.0001018829 41.9992532631 + 98 0.0000951218 41.9993483849 + 99 0.0000946352 41.9994430200 + 100 0.0000945038 41.9995375238 + 101 0.0000766604 41.9996141842 + 102 0.0000592449 41.9996734291 + 103 0.0000550902 41.9997285193 + 104 0.0000462323 41.9997747516 + 105 0.0000461967 41.9998209483 + 106 0.0000290158 41.9998499641 + 107 0.0000289544 41.9998789185 + 108 0.0000240867 41.9999030053 + 109 0.0000240567 41.9999270619 + 110 0.0000224872 41.9999495491 + 111 0.0000224133 41.9999719624 + 112 0.0000118615 41.9999838239 + 113 0.0000105996 41.9999944235 + 114 0.0000055765 42.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 2.231194 GB ] [ VIRT MEM : 7.340908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.891391 s ] [ CPU TIME: 3188.797884 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.231194 GB ] [ VIRT MEM : 7.340908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.892423 s ] [ CPU TIME: 3188.870644 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:02:05 + diff --git a/benzene/cc-pvdz/benzene.nofci.out b/benzene/cc-pvdz/benzene.nofci.out new file mode 100644 index 0000000..e654830 --- /dev/null +++ b/benzene/cc-pvdz/benzene.nofci.out @@ -0,0 +1,4348 @@ +Date: 24/10/2020 24:53:51 +=============== +Quantum Package +=============== + +Git Commit: Fixed NaN bug in DIIS +Git Date : Wed Sep 2 18:48:45 2020 +0200 +Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 +EZFIO Dir : benzene + + +Task server running : tcp://172.28.1.114:41279 +* mo_num 114 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000877 s ] [ CPU TIME: 0.122631 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002769 s ] [ CPU TIME: 0.206472 s ] <<<<< .. + +* N_int 2 + MO map initialized: 21487290 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.014127 s ] [ CPU TIME: 0.733001 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.022206 s ] [ CPU TIME: 1.112589 s ] <<<<< .. + + AO map initialized : 26357430 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.032921 s ] [ CPU TIME: 1.623757 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.036154 s ] [ CPU TIME: 1.818730 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019989 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040650 s ] [ CPU TIME: 2.072519 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044833 s ] [ CPU TIME: 2.326076 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048973 s ] [ CPU TIME: 2.597122 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050165 s ] [ CPU TIME: 2.677340 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021694 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127337 s ] [ CPU TIME: 7.137366 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021832 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.131053 s ] [ CPU TIME: 7.377700 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021858 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.142719 s ] [ CPU TIME: 8.139738 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021870 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.145742 s ] [ CPU TIME: 8.340742 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.736881 0.000000 +C 6.000000 -0.638158 0.368441 0.000000 +C 6.000000 -0.638158 -0.368441 0.000000 +C 6.000000 0.000000 -0.736881 0.000000 +C 6.000000 0.638158 -0.368441 0.000000 +C 6.000000 0.638158 0.368441 0.000000 +H 1.000000 -1.133348 0.654339 0.000000 +H 1.000000 -1.133348 -0.654339 0.000000 +H 1.000000 0.000000 -1.308677 0.000000 +H 1.000000 1.133348 -0.654339 0.000000 +H 1.000000 1.133348 0.654339 0.000000 +H 1.000000 0.000000 1.308677 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 163.234077453613 MB + Number of AO integrals : 13834782 + cpu time : 614.524912000000 s + wall time : 9.61759805679321 s ( x 63.8958821496956 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.180981 GB ] [ VIRT MEM : 5.309307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.704539 s ] [ CPU TIME: 617.632839 s ] <<<<< .. + + Buffers : 51.06487 MB / core + 2.500000 % in 6.35520601272583 s 308.676445007324 MB + Molecular integrals provided: + Size of MO map 302.371074676514 MB + Number of MO integrals: 15432673 + cpu time : 522.916112000000 s + wall time : 9.34462499618530 s ( x 55.9590258799542 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.183071 GB ] [ VIRT MEM : 6.380733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.023405 s ] [ CPU TIME: 1140.871091 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.183071 GB ] [ VIRT MEM : 6.380733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.024993 s ] [ CPU TIME: 1140.983174 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.183880 GB ] [ VIRT MEM : 6.380733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.045767 s ] [ CPU TIME: 1142.435689 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.183880 GB ] [ VIRT MEM : 6.380733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.046599 s ] [ CPU TIME: 1142.494308 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.186901 GB ] [ VIRT MEM : 6.383720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.097659 s ] [ CPU TIME: 1146.094013 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.186974 GB ] [ VIRT MEM : 6.383720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.122659 s ] [ CPU TIME: 1147.827453 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.186974 GB ] [ VIRT MEM : 6.383720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.123435 s ] [ CPU TIME: 1147.881808 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.187225 GB ] [ VIRT MEM : 6.386707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.124764 s ] [ CPU TIME: 1147.969041 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.201878 GB ] [ VIRT MEM : 6.410168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.128035 s ] [ CPU TIME: 1148.187437 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.201878 GB ] [ VIRT MEM : 6.410168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.128814 s ] [ CPU TIME: 1148.242427 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.201878 GB ] [ VIRT MEM : 6.410168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.141185 s ] [ CPU TIME: 1149.106802 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.201878 GB ] [ VIRT MEM : 6.410168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.141954 s ] [ CPU TIME: 1149.161049 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 2.535332 GB ] [ VIRT MEM : 8.307636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.920542 s ] [ CPU TIME: 1196.106003 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 2.535583 GB ] [ VIRT MEM : 8.307636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.931782 s ] [ CPU TIME: 1196.478710 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.537563 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.956818 s ] [ CPU TIME: 1197.587529 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.537563 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.957626 s ] [ CPU TIME: 1197.643112 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 2.537769 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.975756 s ] [ CPU TIME: 1198.882497 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.537769 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.985191 s ] [ CPU TIME: 1199.532908 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.997076 s ] [ CPU TIME: 1200.356984 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.997854 s ] [ CPU TIME: 1200.411192 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.998632 s ] [ CPU TIME: 1200.465345 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.999767 s ] [ CPU TIME: 1200.543889 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.000124 s ] [ CPU TIME: 1200.569099 s ] <<<<< .. + +* Nuclear repulsion energy 385.2770194060182 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.000970 s ] [ CPU TIME: 1200.627687 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.543060 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.009114 s ] [ CPU TIME: 1201.201217 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.543060 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.009885 s ] [ CPU TIME: 1201.255639 s ] <<<<< .. + +* Target maximum memory (GB) 170 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.543060 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.011242 s ] [ CPU TIME: 1201.350951 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.544395 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.013090 s ] [ CPU TIME: 1201.480537 s ] <<<<< .. + +* Energy of state 1 -216.8056492300813 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.378609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.079208 s ] [ CPU TIME: 1206.123055 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.378609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.080127 s ] [ CPU TIME: 1206.188191 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.381596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.082367 s ] [ CPU TIME: 1206.346661 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.381596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.082854 s ] [ CPU TIME: 1206.381165 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.381596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.083241 s ] [ CPU TIME: 1206.409017 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.8056492300813 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 108 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.547222 GB ] [ VIRT MEM : 8.392323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.117024 s ] [ CPU TIME: 1208.156521 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.547249 GB ] [ VIRT MEM : 8.392323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.081916 s ] [ CPU TIME: 1221.263763 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.547249 GB ] [ VIRT MEM : 8.392323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.087573 s ] [ CPU TIME: 1221.652421 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.547295 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.128480 s ] [ CPU TIME: 1224.510470 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.1979524296396797E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.80564923 +# PT2 -0.85082838 0.00000000 +# rPT2 -0.69492668 0.00000000 +# +# E+PT2 -217.65647761 0.00000000 +# E+rPT2 -217.50057591 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -216.805649230081 + Variance = 3.70372281921512 + PT norm = 0.473648253540114 + PT2 = -0.850828383857745 + rPT2 = -0.694926678648627 + E+PT2 = -217.656477613939 +/- 0.000000000000000E+000 + E+rPT2 = -217.500575908730 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.547295 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.130592 s ] [ CPU TIME: 1224.659659 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 = 385.277019406018 + Ven = -1316.35342358142 + Vee = 441.016907483611 + Vecp = 0.000000000000000E+000 + T = 273.253847461713 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.547565 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.157994 s ] [ CPU TIME: 1226.570898 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.547565 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.161342 s ] [ CPU TIME: 1226.799042 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.547565 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.164664 s ] [ CPU TIME: 1227.025616 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.548023 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.188774 s ] [ CPU TIME: 1228.695229 s ] <<<<< .. + +* Energy of state 1 -216.8229757202146 +* S^2 of state 1 0.8941583949612647E-02 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.548191 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.236595 s ] [ CPU TIME: 1232.039087 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 2.548191 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.236977 s ] [ CPU TIME: 1232.066588 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.8229757202146 + +.. >>>>> [ RES MEM : 2.551712 GB ] [ VIRT MEM : 8.395317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.243224 s ] [ CPU TIME: 1232.508322 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 2.551712 GB ] [ VIRT MEM : 8.395317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.243620 s ] [ CPU TIME: 1232.536365 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7062585465610028E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -217.6369267063 0.00 3.6370174261 0.2057834652 0.5720 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.554897 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.838085 s ] [ CPU TIME: 1249.290614 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 2.554897 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.838484 s ] [ CPU TIME: 1249.318783 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2308791967086389E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.82297572 +# PT2 -0.81395099 0.00000000 +# rPT2 -0.67503910 0.00000000 +# +# E+PT2 -217.63692671 0.00000000 +# E+rPT2 -217.49801482 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 8.941583949612647E-003 + E = -216.822975720215 + Variance = 3.63701742613609 + PT norm = 0.453633624365272 + PT2 = -0.813950986088486 + rPT2 = -0.675039100809040 + E+PT2 = -217.636926706303 +/- 0.000000000000000E+000 + E+rPT2 = -217.498014821024 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1316.36245772755 + Vee = 440.989338966782 + Vecp = 0.000000000000000E+000 + T = 273.273123634536 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6949 -217.41108446 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.554916 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.877188 s ] [ CPU TIME: 1251.979641 s ] <<<<< .. + +* Energy of state 1 -216.8309424666900 +* S^2 of state 1 0.1115499074949252E-02 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 7 +* Number of unique alpha determinants 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.555088 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.923054 s ] [ CPU TIME: 1255.199935 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 2.555088 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.923446 s ] [ CPU TIME: 1255.227958 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.8309424666900 + +.. >>>>> [ RES MEM : 2.555088 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.926982 s ] [ CPU TIME: 1255.481717 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 2.555088 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.927364 s ] [ CPU TIME: 1255.509529 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7116737589240074E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -217.6302859191 0.00 3.6090735948 0.1987124606 1.0247 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.555473 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.970201 s ] [ CPU TIME: 1276.857045 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 2.555473 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.970604 s ] [ CPU TIME: 1276.885935 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3462923584596673E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.83094247 +# PT2 -0.79934345 0.00000000 +# rPT2 -0.66683502 0.00000000 +# +# E+PT2 -217.63028592 0.00000000 +# E+rPT2 -217.49777749 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 1.115499074949252E-003 + E = -216.830942466690 + Variance = 3.60907359477358 + PT norm = 0.445771758411520 + PT2 = -0.799343452367866 + rPT2 = -0.666835023946916 + E+PT2 = -217.630285919058 +/- 0.000000000000000E+000 + E+rPT2 = -217.497777490637 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1316.36494511663 + Vee = 440.977096458532 + Vecp = 0.000000000000000E+000 + T = 273.279886785385 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6750 -217.47848706 + -0.6949 -217.42748136 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.555519 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.011583 s ] [ CPU TIME: 1279.739059 s ] <<<<< .. + +* Energy of state 1 -216.8386900265419 +* S^2 of state 1 0.4286201172005121E-02 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 15 +* Number of unique alpha determinants 16 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.555614 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.060865 s ] [ CPU TIME: 1283.171119 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 2.555614 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.061249 s ] [ CPU TIME: 1283.198760 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.8386900265419 + +.. >>>>> [ RES MEM : 2.555614 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.064885 s ] [ CPU TIME: 1283.455591 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 2.555614 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.065268 s ] [ CPU TIME: 1283.483053 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7225041836500167E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -217.6238113450 0.00 3.5704039899 0.1938059408 0.6089 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.555710 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.690662 s ] [ CPU TIME: 1306.739423 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 2.555710 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.691075 s ] [ CPU TIME: 1306.768852 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4594007967970702E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.83869003 +# PT2 -0.78512132 0.00000000 +# rPT2 -0.65766243 0.00000000 +# +# E+PT2 -217.62381135 0.00000000 +# E+rPT2 -217.49635246 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 4.286201172005121E-003 + E = -216.838690026542 + Variance = 3.57040398990721 + PT norm = 0.440233961481346 + PT2 = -0.785121318478066 + rPT2 = -0.657662432073846 + E+PT2 = -217.623811345020 +/- 0.000000000000000E+000 + E+rPT2 = -217.496352458616 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1316.35473587499 + Vee = 440.953679525010 + Vecp = 0.000000000000000E+000 + T = 273.285346917417 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6668 -217.39417959 + -0.6750 -217.43283926 + -0.6949 -217.42454973 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.556549 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.731514 s ] [ CPU TIME: 1309.583922 s ] <<<<< .. + +* Energy of state 1 -216.8509838445340 +* S^2 of state 1 0.7661264645624016E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 29 +* Number of unique alpha determinants 29 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.556622 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.781517 s ] [ CPU TIME: 1313.101467 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 2.556622 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.781903 s ] [ CPU TIME: 1313.129671 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.8509838445340 + +.. >>>>> [ RES MEM : 2.556622 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.785555 s ] [ CPU TIME: 1313.391215 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 2.556622 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.785939 s ] [ CPU TIME: 1313.419176 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7441650331020355E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -217.6147685960 0.00 3.5114608206 0.1864800326 0.8306 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.557125 GB ] [ VIRT MEM : 8.397728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.638799 s ] [ CPU TIME: 1354.537723 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 2.557125 GB ] [ VIRT MEM : 8.397728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.639182 s ] [ CPU TIME: 1354.562253 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6392553962498321E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.85098384 +# PT2 -0.76378475 0.00000000 +# rPT2 -0.64374008 0.00000000 +# +# E+PT2 -217.61476860 0.00000000 +# E+rPT2 -217.49472392 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 7.661264645624016E-003 + E = -216.850983844534 + Variance = 3.51146082064184 + PT norm = 0.431833338936280 + PT2 = -0.763784751426271 + rPT2 = -0.643740080262199 + E+PT2 = -217.614768595960 +/- 0.000000000000000E+000 + E+rPT2 = -217.494723924796 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1316.34515418020 + Vee = 440.925735280886 + Vecp = 0.000000000000000E+000 + T = 273.291415648764 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6577 -217.41942397 + -0.6668 -217.41035440 + -0.6750 -217.42326958 + -0.6949 -217.42244319 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.558662 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.704954 s ] [ CPU TIME: 1358.874345 s ] <<<<< .. + +* Energy of state 1 -216.8685395633645 +* S^2 of state 1 0.1563775664890981E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 42 +* Number of unique alpha determinants 42 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.558830 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.943076 s ] [ CPU TIME: 1375.486541 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 2.558830 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.943490 s ] [ CPU TIME: 1375.515991 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.8685395633645 + +.. >>>>> [ RES MEM : 2.558830 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.947221 s ] [ CPU TIME: 1375.779992 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 2.558830 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.947614 s ] [ CPU TIME: 1375.807800 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7874867320060730E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4954937833 0.125 3.4635648453 0.1352297876 1.1229 + 78 -217.6008478699 0.00 3.4168946842 0.1762926384 1.4507 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.559498 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.414674 s ] [ CPU TIME: 1457.649921 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 2.559498 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.415058 s ] [ CPU TIME: 1457.676181 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8992807488178611E-01 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.86853956 +# PT2 -0.73230831 0.00000000 +# rPT2 -0.62255623 0.00000000 +# +# E+PT2 -217.60084787 0.00000000 +# E+rPT2 -217.49109579 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.563775664890981E-002 + E = -216.868539563364 + Variance = 3.41689468419510 + PT norm = 0.419872169115492 + PT2 = -0.732308306576754 + rPT2 = -0.622556226802750 + E+PT2 = -217.600847869941 +/- 0.000000000000000E+000 + E+rPT2 = -217.491095790167 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1316.32463311973 + Vee = 440.880420127933 + Vecp = 0.000000000000000E+000 + T = 273.298654022411 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6437 -217.38447129 + -0.6577 -217.39689575 + -0.6668 -217.39847993 + -0.6750 -217.40700606 + -0.6949 -217.41183454 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.560265 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.464465 s ] [ CPU TIME: 1460.980791 s ] <<<<< .. + +* Energy of state 1 -216.8935400645155 +* S^2 of state 1 0.2077176243003446E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 65 +* Number of unique alpha determinants 65 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.560322 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.515668 s ] [ CPU TIME: 1464.450205 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 2.560322 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.516051 s ] [ CPU TIME: 1464.477528 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.8935400645155 + +.. >>>>> [ RES MEM : 2.560322 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.519833 s ] [ CPU TIME: 1464.740881 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 2.560322 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.520212 s ] [ CPU TIME: 1464.767636 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8741301298141480E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4851051335 0.117 3.4204773700 0.1236538333 1.2402 + 157 -217.5852022394 0.00 3.3042914210 0.1623386313 2.1714 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.560726 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.707723 s ] [ CPU TIME: 1600.773440 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 2.560726 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.708062 s ] [ CPU TIME: 1600.794802 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1269375382000068 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.89354006 +# PT2 -0.69166217 0.00000000 +# rPT2 -0.59506082 0.00000000 +# +# E+PT2 -217.58520224 0.00000000 +# E+rPT2 -217.48860088 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 2.077176243003446E-002 + E = -216.893540064515 + Variance = 3.30429142103115 + PT norm = 0.402912684432153 + PT2 = -0.691662174875916 + rPT2 = -0.595060816413221 + E+PT2 = -217.585202239391 +/- 0.000000000000000E+000 + E+rPT2 = -217.488600880929 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1316.30556449705 + Vee = 440.825084976158 + Vecp = 0.000000000000000E+000 + T = 273.309920050359 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6226 -217.43460559 + -0.6437 -217.41448656 + -0.6577 -217.41248844 + -0.6668 -217.41050743 + -0.6750 -217.41327363 + -0.6949 -217.41465999 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.568760 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.821777 s ] [ CPU TIME: 1608.473276 s ] <<<<< .. + +* Energy of state 1 -216.9308158749094 +* S^2 of state 1 0.2445066027007410E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 113 +* Number of unique alpha determinants 113 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.568913 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.880954 s ] [ CPU TIME: 1612.425306 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 2.568913 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.881338 s ] [ CPU TIME: 1612.452634 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.9308158749094 + +.. >>>>> [ RES MEM : 2.568913 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.885306 s ] [ CPU TIME: 1612.728961 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 2.568913 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.885698 s ] [ CPU TIME: 1612.756453 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1047416925430298E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4491989445 0.134 2.9272107964 0.1077479698 1.5950 + 185 -217.5640055288 0.317E-02 3.1311939667 0.1431870277 2.6290 + 283 -217.5667437995 0.298E-02 3.1507780144 0.1435517922 3.7169 + 313 -217.5664703244 0.00 3.1460203022 0.1436571865 3.8595 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.568989 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.773187 s ] [ CPU TIME: 1873.882517 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 2.568989 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.773582 s ] [ CPU TIME: 1873.908529 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1821561511895359 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.93081587 +# PT2 -0.63565445 0.00000000 +# rPT2 -0.55580856 0.00000000 +# +# E+PT2 -217.56647032 0.00000000 +# E+rPT2 -217.48662443 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.445066027007410E-002 + E = -216.930815874909 + Variance = 3.14602030221931 + PT norm = 0.379021353654002 + PT2 = -0.635654449519871 + rPT2 = -0.555808556103171 + E+PT2 = -217.566470324429 +/- 0.000000000000000E+000 + E+rPT2 = -217.486624431013 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1316.26712385056 + Vee = 440.738822832043 + Vecp = 0.000000000000000E+000 + T = 273.320465737589 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5951 -217.45863807 + -0.6226 -217.44984587 + -0.6437 -217.43676415 + -0.6577 -217.43160525 + -0.6668 -217.42801087 + -0.6750 -217.42762175 + -0.6949 -217.42622939 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.996952 s ] [ CPU TIME: 1889.711563 s ] <<<<< .. + +* Energy of state 1 -216.9792134812501 +* S^2 of state 1 0.2645236129015975E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 202 +* Number of unique alpha determinants 203 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.057531 s ] [ CPU TIME: 1893.716787 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.057912 s ] [ CPU TIME: 1893.744676 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -216.9792134812501 + +.. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.062269 s ] [ CPU TIME: 1894.056879 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.062624 s ] [ CPU TIME: 1894.082569 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1393990516662598E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4323074590 0.124 2.8171384430 0.0887966033 2.0809 + 211 -217.5444040732 0.496E-02 2.9334973842 0.1214285594 3.1856 + 347 -217.5456602839 0.417E-02 2.9372984315 0.1217190246 4.2782 + 423 -217.5435860215 0.352E-02 2.9264249263 0.1213020108 5.2918 + 549 -217.5427359457 0.281E-02 2.9196013261 0.1212393796 6.3136 + 630 -217.5457988629 0.00 2.9352102426 0.1218139473 7.0899 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.579033 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.172147 s ] [ CPU TIME: 2392.099421 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 2.579033 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.172539 s ] [ CPU TIME: 2392.125543 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2542496017634424 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -216.97921348 +# PT2 -0.56658538 0.00000000 +# rPT2 -0.50506181 0.00000000 +# +# E+PT2 -217.54579886 0.00000000 +# E+rPT2 -217.48427529 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.645236129015975E-002 + E = -216.979213481250 + Variance = 2.93521024258867 + PT norm = 0.349018548622606 + PT2 = -0.566585381680251 + rPT2 = -0.505061809092934 + E+PT2 = -217.545798862930 +/- 0.000000000000000E+000 + E+rPT2 = -217.484275290343 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1316.21250006370 + Vee = 440.624976358501 + Vecp = 0.000000000000000E+000 + T = 273.331290817934 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5558 -217.46089525 + -0.5951 -217.46001741 + -0.6226 -217.45564957 + -0.6437 -217.44796462 + -0.6577 -217.44364873 + -0.6668 -217.44041916 + -0.6750 -217.43917138 + =========== =================== + +* Number of unique alpha determinants 360 +* Number of unique beta determinants 360 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.238073 s ] [ CPU TIME: 2396.582326 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.239011 s ] [ CPU TIME: 2396.647875 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.240237 s ] [ CPU TIME: 2396.733040 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.240994 s ] [ CPU TIME: 2396.785671 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.241352 s ] [ CPU TIME: 2396.810732 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2885613590478897E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -216.9793285328 0.026425 0.163E-01 + 2 -217.0359834362 0.026660 0.137E-02 + 3 -217.0365498028 0.025518 0.366E-04 + 4 -217.0365932235 0.025731 0.158E-06 + 5 -217.0365937203 0.025728 0.174E-08 + 6 -217.0365937260 0.025728 0.153E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.580219 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.295530 s ] [ CPU TIME: 2400.575540 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.580219 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.295922 s ] [ CPU TIME: 2400.603545 s ] <<<<< .. + +* Energy of state 1 -217.0365937260043 +* S^2 of state 1 0.2572802210551308E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.580372 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.368270 s ] [ CPU TIME: 2405.051821 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 2.580372 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.368624 s ] [ CPU TIME: 2405.077071 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -217.0365937260043 + +.. >>>>> [ RES MEM : 2.580372 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.379933 s ] [ CPU TIME: 2405.874333 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 2.580372 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.380309 s ] [ CPU TIME: 2405.901339 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2087280750274658E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.5246484418 0.861E-03 2.6683323836 0.0992545995 3.0826 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.579887 GB ] [ VIRT MEM : 8.547573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.119698 s ] [ CPU TIME: 2659.076735 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 2.579887 GB ] [ VIRT MEM : 8.547573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.120090 s ] [ CPU TIME: 2659.102350 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3407124046835330 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.03659373 +# PT2 -0.48834784 0.00049226 +# rPT2 -0.44422715 0.00044779 +# +# E+PT2 -217.52494157 0.00049226 +# E+rPT2 -217.48082088 0.00044779 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 2.572802210551308E-002 + E = -217.036593726004 + Variance = 2.66943878747983 + PT norm = 0.315150944597830 + PT2 = -0.488347844882745 + rPT2 = -0.444227151800064 + E+PT2 = -217.524941570887 +/- 4.922604865223794E-004 + E+rPT2 = -217.480820877804 +/- 4.477862985635897E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1316.16449624096 + Vee = 440.497188771950 + Vecp = 0.000000000000000E+000 + T = 273.353694336985 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5051 -217.45559605 + -0.5558 -217.45773412 + -0.5951 -217.45819774 + -0.6226 -217.45627168 + -0.6437 -217.45194316 + -0.6577 -217.44903802 + -0.6668 -217.44669824 + =========== =================== + +* Number of unique alpha determinants 669 +* Number of unique beta determinants 668 + +.. >>>>> [ RES MEM : 2.580055 GB ] [ VIRT MEM : 8.547573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.174890 s ] [ CPU TIME: 2662.682295 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5495987832546234E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.0368509761 0.025825 0.164E-01 + 2 -217.0995597372 0.027084 0.111E-02 + 3 -217.1001240917 0.025999 0.415E-04 + 4 -217.1001817117 0.026050 0.307E-06 + 5 -217.1001827585 0.026025 0.524E-08 + 6 -217.1001827763 0.026025 0.107E-09 + 7 -217.1001827766 0.026025 0.184E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.582985 GB ] [ VIRT MEM : 8.549885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.208557 s ] [ CPU TIME: 2665.036287 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.582985 GB ] [ VIRT MEM : 8.549885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.208952 s ] [ CPU TIME: 2665.064733 s ] <<<<< .. + +* Energy of state 1 -217.1001827766200 +* S^2 of state 1 0.2602474475619175E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.582378 GB ] [ VIRT MEM : 8.548729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.313691 s ] [ CPU TIME: 2670.996577 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 2.582378 GB ] [ VIRT MEM : 8.548729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.314086 s ] [ CPU TIME: 2671.024728 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 59 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -217.1001827766200 + +.. >>>>> [ RES MEM : 2.582714 GB ] [ VIRT MEM : 8.548729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.324387 s ] [ CPU TIME: 2671.751054 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 2.582714 GB ] [ VIRT MEM : 8.548729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.324789 s ] [ CPU TIME: 2671.779540 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 59 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3473604917526245E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.5093438405 0.713E-03 2.3726655254 0.0782897265 5.3087 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.593288 GB ] [ VIRT MEM : 8.563229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.458486 s ] [ CPU TIME: 3090.780443 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 2.593288 GB ] [ VIRT MEM : 8.563229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.458876 s ] [ CPU TIME: 3090.809010 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 59 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4361005642210461 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.10018278 +# PT2 -0.40871830 0.00050056 +# rPT2 -0.37907110 0.00046425 +# +# E+PT2 -217.50890108 0.00050056 +# E+rPT2 -217.47925387 0.00046425 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 2.602474475619175E-002 + E = -217.100182776620 + Variance = 2.37045899438632 + PT norm = 0.279660758491744 + PT2 = -0.408718301012026 + rPT2 = -0.379071097469562 + E+PT2 = -217.508901077632 +/- 5.005568191287729E-004 + E+rPT2 = -217.479253874090 +/- 4.642479240669823E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1316.10380918246 + Vee = 440.350376095312 + Vecp = 0.000000000000000E+000 + T = 273.376230904514 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4442 -217.47013721 + -0.5051 -217.46388528 + -0.5558 -217.46248327 + -0.5951 -217.46172519 + -0.6226 -217.46006877 + -0.6437 -217.45702301 + -0.6577 -217.45478819 + =========== =================== + +* Number of unique alpha determinants 1114 +* Number of unique beta determinants 1116 + +.. >>>>> [ RES MEM : 2.593403 GB ] [ VIRT MEM : 8.563229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.567980 s ] [ CPU TIME: 3098.488304 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1021157577633858E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.1002848564 0.026052 0.165E-01 + 2 -217.1690205839 0.024379 0.918E-03 + 3 -217.1697122677 0.023481 0.705E-04 + 4 -217.1697964473 0.023637 0.598E-06 + 5 -217.1697986270 0.023624 0.124E-07 + 6 -217.1697986736 0.023624 0.256E-09 + 7 -217.1697986746 0.023624 0.528E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.599575 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.673948 s ] [ CPU TIME: 3105.992540 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.599575 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.674672 s ] [ CPU TIME: 3106.044811 s ] <<<<< .. + +* Energy of state 1 -217.1697986746401 +* S^2 of state 1 0.2362397967822248E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.599712 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.829766 s ] [ CPU TIME: 3114.118137 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.599712 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.830167 s ] [ CPU TIME: 3114.147621 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 70 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -217.1697986746401 + +.. >>>>> [ RES MEM : 2.599712 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.840157 s ] [ CPU TIME: 3114.862282 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.599712 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.840569 s ] [ CPU TIME: 3114.891826 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 70 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6246226429939270E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4981983562 0.183E-02 2.0460739149 0.0584522819 9.4979 + 14 -217.4978015874 0.296E-03 2.0408305948 0.0584324984 10.5142 + 16 -217.4979036229 0.258E-03 2.0416257552 0.0584478515 11.6175 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.644356 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.555444 s ] [ CPU TIME: 3945.613494 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.644356 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.555845 s ] [ CPU TIME: 3945.642743 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 70 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5392334478055403 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.16979867 +# PT2 -0.32810495 0.00025825 +# rPT2 -0.30998688 0.00024399 +# +# E+PT2 -217.49790362 0.00025825 +# E+rPT2 -217.47978556 0.00024399 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 2.362397967822248E-002 + E = -217.169798674640 + Variance = 2.04162575521432 + PT norm = 0.241759904722360 + PT2 = -0.328104948241735 + rPT2 = -0.309986881041926 + E+PT2 = -217.497903622882 +/- 2.582535779184398E-004 + E+rPT2 = -217.479785555682 +/- 2.439927272229785E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1316.04034195150 + Vee = 440.194263618390 + Vecp = 0.000000000000000E+000 + T = 273.399260252447 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3791 -217.48217126 + -0.4442 -217.47709839 + -0.5051 -217.47173124 + -0.5558 -217.46914107 + -0.5951 -217.46756783 + -0.6226 -217.46582531 + -0.6437 -217.46334642 + =========== =================== + +* Number of unique alpha determinants 1911 +* Number of unique beta determinants 1911 + +.. >>>>> [ RES MEM : 2.645031 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.625200 s ] [ CPU TIME: 3950.503116 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1935029029846191E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.1698676032 0.023611 0.151E-01 + 2 -217.2385143460 0.019557 0.823E-03 + 3 -217.2393482469 0.018867 0.948E-04 + 4 -217.2394595743 0.019009 0.982E-06 + 5 -217.2394637018 0.019002 0.280E-07 + 6 -217.2394638273 0.019003 0.102E-08 + 7 -217.2394638318 0.019004 0.298E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.656769 GB ] [ VIRT MEM : 8.627277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.744855 s ] [ CPU TIME: 3958.980497 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.654320 GB ] [ VIRT MEM : 8.622688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.745630 s ] [ CPU TIME: 3959.036541 s ] <<<<< .. + +* Energy of state 1 -217.2394638318284 +* S^2 of state 1 0.1900408614610778E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.656425 GB ] [ VIRT MEM : 8.622688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.998681 s ] [ CPU TIME: 3971.082080 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.656425 GB ] [ VIRT MEM : 8.622688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.999095 s ] [ CPU TIME: 3971.112181 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 80 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -217.2394638318284 + +.. >>>>> [ RES MEM : 2.653965 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.010603 s ] [ CPU TIME: 3971.936741 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.653965 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.011012 s ] [ CPU TIME: 3971.966444 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 80 +* pt2_n_tasks_max 2 +* Number of tasks 10606 +* Number of fragmented tasks 366 +* Number of threads for PT2 72 +* Memory (Gb) 0.1179511129856110 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4907784413 0.107E-02 1.6861911162 0.0414129436 8.9093 + 8 -217.4901471063 0.399E-03 1.6848373034 0.0412712949 9.9959 + 10 -217.4898613280 0.355E-03 1.6833646135 0.0412208687 11.2780 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.763729 GB ] [ VIRT MEM : 8.720016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.466627 s ] [ CPU TIME: 4786.213660 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.763729 GB ] [ VIRT MEM : 8.720016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.467040 s ] [ CPU TIME: 4786.243519 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 80 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6426481842203388 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.23946383 +# PT2 -0.25037379 0.00032152 +# rPT2 -0.24046411 0.00030879 +# +# E+PT2 -217.48983763 0.00032152 +# E+rPT2 -217.47992794 0.00030879 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.900408614610778E-002 + E = -217.239463831828 + Variance = 1.68369412218151 + PT norm = 0.203004063087201 + PT2 = -0.250373794354349 + rPT2 = -0.240464112082739 + E+PT2 = -217.489837626183 +/- 3.215172406263218E-004 + E+rPT2 = -217.479927943911 +/- 3.087917327205612E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.99038140419 + Vee = 440.048389555714 + Vecp = 0.000000000000000E+000 + T = 273.425508610625 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3100 -217.48042043 + -0.3791 -217.48116168 + -0.4442 -217.47889762 + -0.5051 -217.47543519 + -0.5558 -217.47320279 + -0.5951 -217.47166115 + -0.6226 -217.47011863 + =========== =================== + +* Number of unique alpha determinants 3459 +* Number of unique beta determinants 3459 + +.. >>>>> [ RES MEM : 2.768166 GB ] [ VIRT MEM : 8.720016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.565067 s ] [ CPU TIME: 4793.147315 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3750364482402802E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.2394747397 0.019010 0.126E-01 + 2 -217.3024070804 0.013263 0.550E-03 + 3 -217.3032763913 0.012786 0.111E-03 + 4 -217.3033902599 0.012905 0.176E-05 + 5 -217.3033970339 0.012888 0.650E-07 + 6 -217.3033973377 0.012888 0.428E-08 + 7 -217.3033973581 0.012888 0.238E-09 + 8 -217.3033973592 0.012888 0.125E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.790260 GB ] [ VIRT MEM : 8.743809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.932455 s ] [ CPU TIME: 4819.339041 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.782143 GB ] [ VIRT MEM : 8.729939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.933991 s ] [ CPU TIME: 4819.450784 s ] <<<<< .. + +* Energy of state 1 -217.3033973592303 +* S^2 of state 1 0.1288806185039184E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.786934 GB ] [ VIRT MEM : 8.729939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.298867 s ] [ CPU TIME: 4836.258139 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.786934 GB ] [ VIRT MEM : 8.729939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.299303 s ] [ CPU TIME: 4836.289812 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 88 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -217.3033973592303 + +.. >>>>> [ RES MEM : 2.786613 GB ] [ VIRT MEM : 8.726032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.312258 s ] [ CPU TIME: 4837.218879 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.786613 GB ] [ VIRT MEM : 8.726032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.312700 s ] [ CPU TIME: 4837.250755 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 88 +* pt2_n_tasks_max 3 +* Number of tasks 21388 +* Number of fragmented tasks 454 +* Number of threads for PT2 72 +* Memory (Gb) 0.2288916766643524 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4871700133 0.971E-03 1.3417869447 0.0277462884 11.8264 + 8 -217.4874949254 0.498E-03 1.3448758441 0.0277697037 13.9427 + 9 -217.4873823294 0.453E-03 1.3435953858 0.0277604966 15.3582 + 11 -217.4872643118 0.392E-03 1.3416356324 0.0277584896 16.4523 + 12 -217.4873281256 0.363E-03 1.3421625175 0.0277663592 17.7695 + 14 -217.4870421202 0.364E-03 1.3395222753 0.0277366572 20.0825 + 15 -217.4871406348 0.353E-03 1.3405668525 0.0277465074 21.2980 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.976223 GB ] [ VIRT MEM : 8.893181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.480821 s ] [ CPU TIME: 6418.357402 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.976223 GB ] [ VIRT MEM : 8.893181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.481279 s ] [ CPU TIME: 6418.390631 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 88 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7352616156488362 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.30339736 +# PT2 -0.18368295 0.00033578 +# rPT2 -0.17872492 0.00032671 +# +# E+PT2 -217.48708031 0.00033578 +# E+rPT2 -217.48212228 0.00032671 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 1.288806185039184E-002 + E = -217.303397359230 + Variance = 1.33993935376531 + PT norm = 0.166556579684768 + PT2 = -0.183682946286185 + rPT2 = -0.178724921399275 + E+PT2 = -217.487080305516 +/- 3.357783835583740E-004 + E+rPT2 = -217.482122280630 +/- 3.267149532518110E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.91555282411 + Vee = 439.896276882377 + Vecp = 0.000000000000000E+000 + T = 273.438859176482 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2405 -217.48847453 + -0.3100 -217.48485878 + -0.3791 -217.48383408 + -0.4442 -217.48187652 + -0.5051 -217.47916670 + -0.5558 -217.47717821 + -0.5951 -217.47570872 + =========== =================== + +* Number of unique alpha determinants 6409 +* Number of unique beta determinants 6409 + +.. >>>>> [ RES MEM : 2.978916 GB ] [ VIRT MEM : 8.893181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.666045 s ] [ CPU TIME: 6431.543574 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7337904721498489E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.3033980181 0.012888 0.914E-02 + 2 -217.3518891737 0.006922 0.375E-03 + 3 -217.3527996435 0.006595 0.102E-03 + 4 -217.3529001097 0.006636 0.331E-05 + 5 -217.3529109298 0.006625 0.138E-06 + 6 -217.3529116272 0.006624 0.100E-07 + 7 -217.3529116815 0.006625 0.842E-09 + 8 -217.3529116861 0.006625 0.729E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.016251 GB ] [ VIRT MEM : 8.945694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.733830 s ] [ CPU TIME: 6508.219231 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.999958 GB ] [ VIRT MEM : 8.917854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.736427 s ] [ CPU TIME: 6508.405771 s ] <<<<< .. + +* Energy of state 1 -217.3529116860769 +* S^2 of state 1 0.6624631589821456E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.988178 GB ] [ VIRT MEM : 8.900101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.314676 s ] [ CPU TIME: 6534.020616 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.988178 GB ] [ VIRT MEM : 8.900101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.315158 s ] [ CPU TIME: 6534.055774 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 93 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -217.3529116860769 + +.. >>>>> [ RES MEM : 2.993061 GB ] [ VIRT MEM : 8.905006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.332829 s ] [ CPU TIME: 6535.323831 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.993061 GB ] [ VIRT MEM : 8.905006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.333273 s ] [ CPU TIME: 6535.357004 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 93 +* pt2_n_tasks_max 5 +* Number of tasks 50359 +* Number of fragmented tasks 7851 +* Number of threads for PT2 72 +* Memory (Gb) 0.4507724761962891 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4855002706 0.115E-02 1.0547397503 0.0182021339 14.4332 + 6 -217.4862536937 0.735E-03 1.0616378625 0.0182793514 15.8651 + 7 -217.4865751310 0.701E-03 1.0644898028 0.0183135151 17.6591 + 8 -217.4864369380 0.685E-03 1.0634801304 0.0182923426 19.7690 + 9 -217.4865643578 0.616E-03 1.0634493284 0.0183270543 21.4511 + 10 -217.4866679523 0.630E-03 1.0640918515 0.0183456897 22.9902 + 12 -217.4868757045 0.563E-03 1.0667059745 0.0183579063 25.3141 + 13 -217.4866101804 0.583E-03 1.0637728803 0.0183349541 26.5396 + 14 -217.4867468043 0.495E-03 1.0649511832 0.0183521927 28.4021 + 17 -217.4867461031 0.405E-03 1.0645339024 0.0183567058 30.6403 + 19 -217.4865093429 0.400E-03 1.0627037463 0.0183255150 33.1517 + 20 -217.4864977568 0.379E-03 1.0628421943 0.0183195785 34.9943 + 22 -217.4862473975 0.397E-03 1.0609697353 0.0182863060 37.0042 + 23 -217.4862787286 0.381E-03 1.0616025249 0.0182846620 38.2773 + 25 -217.4861878777 0.383E-03 1.0603086694 0.0182792528 39.8310 + 27 -217.4863214571 0.381E-03 1.0614858775 0.0182960667 42.9442 + 28 -217.4863323499 0.368E-03 1.0614439830 0.0183000069 44.2781 + 29 -217.4863214934 0.356E-03 1.0615004856 0.0182963464 45.6132 + 30 -217.4863128283 0.343E-03 1.0611383590 0.0182986613 47.0801 + 31 -217.4862672720 0.335E-03 1.0606746772 0.0182944131 48.2543 + 32 -217.4863619173 0.298E-03 1.0615093927 0.0183046051 49.9481 + 34 -217.4862523965 0.297E-03 1.0606041491 0.0182907022 52.5232 + 36 -217.4863804739 0.287E-03 1.0614850402 0.0183107397 54.0341 + 37 -217.4864018139 0.280E-03 1.0618169994 0.0183109354 55.4521 + 39 -217.4864355162 0.276E-03 1.0622392249 0.0183130517 57.2162 + 41 -217.4863820739 0.265E-03 1.0617071020 0.0183077235 59.0018 + 42 -217.4864211666 0.249E-03 1.0618803720 0.0183144077 60.7345 + 43 -217.4864214621 0.243E-03 1.0619014429 0.0183139909 61.8225 + 45 -217.4864148710 0.223E-03 1.0619382118 0.0183120153 63.2657 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.309147 GB ] [ VIRT MEM : 9.166924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 163.424331 s ] [ CPU TIME: 11108.488223 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 3.309147 GB ] [ VIRT MEM : 9.166924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 163.424817 s ] [ CPU TIME: 11108.523559 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 93 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8063683067920803 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.35291169 +# PT2 -0.13348350 0.00021922 +# rPT2 -0.13108342 0.00021528 +# +# E+PT2 -217.48639518 0.00021922 +# E+rPT2 -217.48399511 0.00021528 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 6.624631589821456E-003 + E = -217.352911686077 + Variance = 1.06177594220362 + PT norm = 0.135312706242682 + PT2 = -0.133483498554405 + rPT2 = -0.131083422890944 + E+PT2 = -217.486395184631 +/- 2.192166449512913E-004 + E+rPT2 = -217.483995108968 +/- 2.152750601091866E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.78934807140 + Vee = 439.735508525402 + Vecp = 0.000000000000000E+000 + T = 273.423908453905 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1787 -217.48914811 + -0.2405 -217.48882095 + -0.3100 -217.48664473 + -0.3791 -217.48555457 + -0.4442 -217.48394396 + -0.5051 -217.48178885 + -0.5558 -217.48008870 + =========== =================== + +* Number of unique alpha determinants 12018 +* Number of unique beta determinants 12019 + +.. >>>>> [ RES MEM : 3.319530 GB ] [ VIRT MEM : 9.174744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 163.921613 s ] [ CPU TIME: 11144.149464 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1442731469869614 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.3529138035 0.006624 0.526E-02 + 2 -217.3831997738 0.003103 0.220E-03 + 3 -217.3840728115 0.002981 0.470E-04 + 4 -217.3841645650 0.002990 0.612E-05 + 5 -217.3841783523 0.002986 0.290E-06 + 6 -217.3841798292 0.002987 0.312E-07 + 7 -217.3841800007 0.002987 0.484E-08 + 8 -217.3841800252 0.002988 0.639E-09 + 9 -217.3841800286 0.002988 0.757E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.408459 GB ] [ VIRT MEM : 9.276997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167.885101 s ] [ CPU TIME: 11428.785032 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.371864 GB ] [ VIRT MEM : 9.221325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167.890236 s ] [ CPU TIME: 11429.154284 s ] <<<<< .. + +* Energy of state 1 -217.3841800286133 +* S^2 of state 1 0.2987624983994632E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.342064 GB ] [ VIRT MEM : 9.186127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.905846 s ] [ CPU TIME: 11472.162051 s ] <<<<< .. + +* Number of generators 81918 + +.. >>>>> [ RES MEM : 3.342064 GB ] [ VIRT MEM : 9.186127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.906449 s ] [ CPU TIME: 11472.204981 s ] <<<<< .. + +* Number of selectors 81918 +* Number of comb teeth 96 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -217.3841800286133 + +.. >>>>> [ RES MEM : 3.353699 GB ] [ VIRT MEM : 9.195915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.938119 s ] [ CPU TIME: 11474.479320 s ] <<<<< .. + +* Number of generators 81918 + +.. >>>>> [ RES MEM : 3.353699 GB ] [ VIRT MEM : 9.195915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.938700 s ] [ CPU TIME: 11474.521295 s ] <<<<< .. + +* Number of selectors 81918 +* Number of comb teeth 96 +* pt2_n_tasks_max 9 +* Number of tasks 104330 +* Number of fragmented tasks 9514 +* Number of threads for PT2 72 +* Memory (Gb) 0.8945338124781848 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4875115699 0.616E-03 0.8733938030 0.0131404454 19.3853 + 4 -217.4877309909 0.478E-03 0.8769640060 0.0131440921 22.5934 + 5 -217.4872443393 0.597E-03 0.8695218582 0.0131393899 24.7401 + 6 -217.4869197152 0.590E-03 0.8667723282 0.0130987333 28.8222 + 7 -217.4863718743 0.756E-03 0.8618738230 0.0130314441 30.9464 + 8 -217.4866286771 0.662E-03 0.8636990850 0.0130712785 33.8742 + 9 -217.4864691759 0.604E-03 0.8626607029 0.0130473476 36.5994 + 10 -217.4864774055 0.515E-03 0.8626190110 0.0130495275 38.1614 + 11 -217.4862144591 0.537E-03 0.8601829967 0.0130187735 39.3632 + 12 -217.4863216398 0.501E-03 0.8610054027 0.0130341377 43.1373 + 14 -217.4864579322 0.465E-03 0.8635093781 0.0130323363 46.9394 + 15 -217.4863763293 0.441E-03 0.8625750198 0.0130248436 48.3982 + 17 -217.4863775691 0.395E-03 0.8632747532 0.0130168322 51.9531 + 18 -217.4862604488 0.408E-03 0.8622085007 0.0130036376 54.0773 + 20 -217.4862608963 0.375E-03 0.8623071110 0.0130011016 58.7664 + 23 -217.4861370705 0.334E-03 0.8612446127 0.0129874598 62.9961 + 24 -217.4859807068 0.357E-03 0.8596312590 0.0129716104 64.2922 + 25 -217.4859424503 0.344E-03 0.8593168195 0.0129681442 65.4972 + 27 -217.4860743741 0.308E-03 0.8606819820 0.0129811730 68.8612 + 28 -217.4860228613 0.301E-03 0.8602046114 0.0129749671 71.3501 + 29 -217.4860318219 0.290E-03 0.8602851308 0.0129761808 75.7880 + 31 -217.4861097178 0.280E-03 0.8612541644 0.0129802099 78.0201 + 32 -217.4861091782 0.271E-03 0.8612706857 0.0129797590 79.9752 + 33 -217.4860790212 0.264E-03 0.8609522297 0.0129765898 83.2563 + 34 -217.4861562897 0.249E-03 0.8617610684 0.0129827416 84.3351 + 35 -217.4861741304 0.242E-03 0.8623672376 0.0129793452 85.6782 + 37 -217.4861879022 0.229E-03 0.8622242865 0.0129848568 88.7552 + 38 -217.4862096493 0.223E-03 0.8624232699 0.0129879319 90.0852 + 39 -217.4862466221 0.221E-03 0.8628578621 0.0129914763 91.5602 + 41 -217.4862667008 0.205E-03 0.8633912414 0.0129897327 95.1076 + 43 -217.4862486376 0.195E-03 0.8634129954 0.0129859789 98.2391 + 44 -217.4862589916 0.191E-03 0.8634853420 0.0129875946 101.3488 + 47 -217.4862480290 0.177E-03 0.8639210590 0.0129788839 104.8169 + 49 -217.4862969286 0.173E-03 0.8647481150 0.0129796492 106.4477 + 50 -217.4863014248 0.170E-03 0.8648137295 0.0129798430 109.0714 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.167721 GB ] [ VIRT MEM : 9.865757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 278.316969 s ] [ CPU TIME: 19296.246646 s ] <<<<< .. + +* Number of generators 81918 + +.. >>>>> [ RES MEM : 4.167721 GB ] [ VIRT MEM : 9.865757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 278.317561 s ] [ CPU TIME: 19296.288973 s ] <<<<< .. + +* Number of selectors 81918 +* Number of comb teeth 96 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8513020501038526 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.38418003 +# PT2 -0.10212140 0.00016996 +# rPT2 -0.10081286 0.00016778 +# +# E+PT2 -217.48630142 0.00016996 +# E+rPT2 -217.48499289 0.00016778 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 2.987624983994632E-003 + E = -217.384180028613 + Variance = 0.864813729473852 + PT norm = 0.113929113848310 + PT2 = -0.102121396176642 + rPT2 = -0.100812861069370 + E+PT2 = -217.486301424790 +/- 1.699592309102940E-004 + E+rPT2 = -217.484992889683 +/- 1.677814539822687E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.63728714579 + Vee = 439.590329939620 + Vecp = 0.000000000000000E+000 + T = 273.385757771536 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1311 -217.48831589 + -0.1787 -217.48877662 + -0.2405 -217.48871986 + -0.3100 -217.48728171 + -0.3791 -217.48637898 + -0.4442 -217.48508061 + -0.5051 -217.48334266 + =========== =================== + +* Number of unique beta determinants 24178 +* Number of unique alpha determinants 24186 + +.. >>>>> [ RES MEM : 4.169834 GB ] [ VIRT MEM : 9.863159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 280.237040 s ] [ CPU TIME: 19433.587153 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2888589315116405 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.3841808354 0.002988 0.254E-02 + 2 -217.3993588111 0.001429 0.153E-03 + 3 -217.4001147425 0.001404 0.169E-04 + 4 -217.4002060168 0.001414 0.268E-05 + 5 -217.4002193571 0.001419 0.525E-06 + 6 -217.4002215919 0.001419 0.108E-06 + 7 -217.4002220363 0.001420 0.149E-07 + 8 -217.4002221223 0.001420 0.278E-08 + 9 -217.4002221385 0.001420 0.509E-09 + 10 -217.4002221416 0.001419 0.895E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.361687 GB ] [ VIRT MEM : 10.086826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 297.263755 s ] [ CPU TIME: 20649.162052 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.281269 GB ] [ VIRT MEM : 9.975979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 297.274423 s ] [ CPU TIME: 20649.928114 s ] <<<<< .. + +* Energy of state 1 -217.4002221415519 +* S^2 of state 1 0.1419457323193314E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.211945 GB ] [ VIRT MEM : 9.902245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 299.153646 s ] [ CPU TIME: 20705.935298 s ] <<<<< .. + +* Number of generators 163808 + +.. >>>>> [ RES MEM : 4.211945 GB ] [ VIRT MEM : 9.902245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 299.154423 s ] [ CPU TIME: 20705.991270 s ] <<<<< .. + +* Number of selectors 163808 +* Number of comb teeth 98 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -217.4002221415519 + +.. >>>>> [ RES MEM : 4.229851 GB ] [ VIRT MEM : 9.922272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 299.216812 s ] [ CPU TIME: 20710.471687 s ] <<<<< .. + +* Number of generators 163808 + +.. >>>>> [ RES MEM : 4.229851 GB ] [ VIRT MEM : 9.922272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 299.217582 s ] [ CPU TIME: 20710.527121 s ] <<<<< .. + +* Number of selectors 163808 +* Number of comb teeth 98 +* pt2_n_tasks_max 17 +* Number of tasks 203595 +* Number of fragmented tasks 10827 +* Number of threads for PT2 72 +* Memory (Gb) 1.782055661678314 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4863288694 0.139E-02 0.7638123953 0.0103421510 39.0225 + 5 -217.4865934604 0.644E-03 0.7623123082 0.0104228123 47.2375 + 6 -217.4863627065 0.573E-03 0.7587274603 0.0104119192 53.5316 + 7 -217.4864499679 0.488E-03 0.7584406644 0.0104313889 56.8047 + 8 -217.4863364557 0.448E-03 0.7562628826 0.0104380181 60.9445 + 9 -217.4865333369 0.442E-03 0.7581690657 0.0104587207 65.3080 + 10 -217.4865740012 0.434E-03 0.7592915656 0.0104584864 67.9817 + 11 -217.4869371913 0.541E-03 0.7626993262 0.0104994759 74.6107 + 12 -217.4868916485 0.494E-03 0.7616874273 0.0104990025 81.4181 + 14 -217.4865965265 0.449E-03 0.7588636373 0.0104671045 84.8165 + 15 -217.4865291488 0.423E-03 0.7585849192 0.0104551340 87.5675 + 17 -217.4866547136 0.383E-03 0.7594683646 0.0104695519 90.2475 + 18 -217.4865715112 0.307E-03 0.7584949017 0.0104661367 94.9485 + 19 -217.4865762585 0.290E-03 0.7580055040 0.0104749144 100.5730 + 20 -217.4865146658 0.282E-03 0.7573109509 0.0104702558 103.6131 + 21 -217.4865318737 0.271E-03 0.7576144113 0.0104703290 105.8619 + 24 -217.4863711019 0.253E-03 0.7555406705 0.0104597169 108.2729 + 25 -217.4863224701 0.248E-03 0.7551264069 0.0104530934 113.6185 + 27 -217.4862716871 0.298E-03 0.7539395709 0.0104560406 120.3550 + 28 -217.4863541776 0.299E-03 0.7547354054 0.0104640496 123.1615 + 29 -217.4863676636 0.289E-03 0.7552889227 0.0104609817 129.0105 + 30 -217.4864178363 0.284E-03 0.7553261455 0.0104714121 130.6485 + 31 -217.4863407484 0.291E-03 0.7547374805 0.0104606382 134.7319 + 32 -217.4863776726 0.284E-03 0.7554811496 0.0104599918 140.7725 + 34 -217.4863020775 0.257E-03 0.7542120934 0.0104587792 142.6348 + 35 -217.4862934428 0.249E-03 0.7539822504 0.0104584659 146.3165 + 36 -217.4863135851 0.243E-03 0.7542696803 0.0104594243 151.1255 + 39 -217.4862928817 0.230E-03 0.7540062840 0.0104583461 154.1316 + 40 -217.4863265713 0.223E-03 0.7544477389 0.0104599733 155.7500 + 41 -217.4862984805 0.220E-03 0.7543492631 0.0104543772 160.1525 + 42 -217.4862857022 0.215E-03 0.7542481399 0.0104527142 161.9555 + 43 -217.4862586780 0.211E-03 0.7540303456 0.0104494711 166.6375 + 45 -217.4862050499 0.209E-03 0.7537369822 0.0104399598 169.7065 + 46 -217.4861689233 0.202E-03 0.7533779833 0.0104363944 174.5475 + 47 -217.4861660904 0.198E-03 0.7534111694 0.0104352811 177.6667 + 49 -217.4861899862 0.190E-03 0.7538776908 0.0104353863 182.0375 + 51 -217.4862441762 0.187E-03 0.7545797127 0.0104385063 186.3656 + 54 -217.4862162983 0.175E-03 0.7545911806 0.0104306580 191.0316 + 56 -217.4862468055 0.168E-03 0.7553174753 0.0104293823 197.1224 + 58 -217.4861619816 0.172E-03 0.7544461837 0.0104208773 199.2986 + 61 -217.4862339411 0.163E-03 0.7553482385 0.0104269331 203.1745 + 63 -217.4862635021 0.167E-03 0.7556990214 0.0104283072 204.3139 + 67 -217.4862651252 0.166E-03 0.7557128243 0.0104282736 210.9426 + 69 -217.4862015920 0.165E-03 0.7548690118 0.0104249389 216.1095 + 73 -217.4861340272 0.167E-03 0.7539340059 0.0104206471 222.6809 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.919254 GB ] [ VIRT MEM : 10.382183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 522.475483 s ] [ CPU TIME: 36681.324885 s ] <<<<< .. + +* Number of generators 163808 + +.. >>>>> [ RES MEM : 4.919254 GB ] [ VIRT MEM : 10.382183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 522.476258 s ] [ CPU TIME: 36681.380246 s ] <<<<< .. + +* Number of selectors 163808 +* Number of comb teeth 98 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8746348886902969 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.40022214 +# PT2 -0.08591189 0.00016699 +# rPT2 -0.08502586 0.00016527 +# +# E+PT2 -217.48613403 0.00016699 +# E+rPT2 -217.48524800 0.00016527 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 1.419457323193314E-003 + E = -217.400222141552 + Variance = 0.753934005931518 + PT norm = 0.102081570931795 + PT2 = -8.591188569625624E-002 + rPT2 = -8.502586120028212E-002 + E+PT2 = -217.486134027248 +/- 1.669923951965371E-004 + E+rPT2 = -217.485248002752 +/- 1.652701730431481E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.59296447132 + Vee = 439.517403991321 + Vecp = 0.000000000000000E+000 + T = 273.398318932432 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1008 -217.48662199 + -0.1311 -217.48770021 + -0.1787 -217.48832611 + -0.2405 -217.48844267 + -0.3100 -217.48741406 + -0.3791 -217.48668769 + -0.4442 -217.48562266 + =========== =================== + +* Number of unique beta determinants 49896 +* Number of unique alpha determinants 49233 + +.. >>>>> [ RES MEM : 4.973076 GB ] [ VIRT MEM : 10.433472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.847386 s ] [ CPU TIME: 37066.779814 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5820954181253910 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.4002223508 0.001420 0.999E-03 + 2 -217.4064077519 0.001107 0.944E-04 + 3 -217.4067922364 0.001184 0.139E-04 + 4 -217.4068598158 0.001217 0.395E-05 + 5 -217.4068727773 0.001220 0.873E-06 + 6 -217.4068757183 0.001220 0.182E-06 + 7 -217.4068765907 0.001220 0.520E-07 + 8 -217.4068768720 0.001219 0.151E-07 + 9 -217.4068769677 0.001219 0.542E-08 + 10 -217.4068770001 0.001218 0.161E-08 + 11 -217.4068770098 0.001219 0.468E-09 + 12 -217.4068770125 0.001219 0.116E-09 + 13 -217.4068770131 0.001219 0.261E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.364849 GB ] [ VIRT MEM : 10.840221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 594.378415 s ] [ CPU TIME: 41737.054644 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.013340 GB ] [ VIRT MEM : 10.472534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 594.431656 s ] [ CPU TIME: 41740.879960 s ] <<<<< .. + +* Energy of state 1 -217.4068770131108 +* S^2 of state 1 0.1218795036778215E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.016808 GB ] [ VIRT MEM : 10.472534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 598.012611 s ] [ CPU TIME: 41816.790201 s ] <<<<< .. + +* Number of generators 327570 + +.. >>>>> [ RES MEM : 5.016808 GB ] [ VIRT MEM : 10.472534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 598.013741 s ] [ CPU TIME: 41816.871742 s ] <<<<< .. + +* Number of selectors 327570 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -217.4068770131108 + +.. >>>>> [ RES MEM : 5.060612 GB ] [ VIRT MEM : 10.516979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 598.153033 s ] [ CPU TIME: 41826.875018 s ] <<<<< .. + +* Number of generators 327570 + +.. >>>>> [ RES MEM : 5.060612 GB ] [ VIRT MEM : 10.516979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 598.154163 s ] [ CPU TIME: 41826.956614 s ] <<<<< .. + +* Number of selectors 327570 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 388474 +* Number of fragmented tasks 11026 +* Number of threads for PT2 72 +* Memory (Gb) 3.557098812982440 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4847816596 0.485E-03 0.6965845815 0.0092267454 67.7704 + 5 -217.4856775785 0.645E-03 0.7031766698 0.0093484022 99.5164 + 6 -217.4858806685 0.637E-03 0.7058244355 0.0093596599 101.4973 + 8 -217.4859775876 0.608E-03 0.7067128226 0.0093743592 109.0265 + 9 -217.4858733199 0.544E-03 0.7054345813 0.0093681901 124.3601 + 11 -217.4858270773 0.521E-03 0.7041197096 0.0093715139 133.2535 + 13 -217.4854930172 0.505E-03 0.7010568296 0.0093320801 148.8200 + 18 -217.4855451945 0.324E-03 0.7008396919 0.0093519261 164.2904 + 19 -217.4855999603 0.310E-03 0.7013655787 0.0093603150 168.8295 + 20 -217.4856545680 0.299E-03 0.7013280804 0.0093729575 173.3266 + 21 -217.4857378107 0.296E-03 0.7021174748 0.0093814097 184.1875 + 24 -217.4860019140 0.332E-03 0.7047649817 0.0094078172 201.3455 + 28 -217.4859565981 0.292E-03 0.7045659752 0.0093975874 219.8196 + 32 -217.4860248246 0.299E-03 0.7050961120 0.0094081230 232.8839 + 33 -217.4860334148 0.290E-03 0.7050572255 0.0094098541 242.5377 + 34 -217.4860529239 0.266E-03 0.7052887260 0.0094112652 247.2677 + 35 -217.4860711541 0.259E-03 0.7055143496 0.0094121875 253.9684 + 40 -217.4861375704 0.223E-03 0.7061599056 0.0094181091 268.0850 + 42 -217.4861582604 0.215E-03 0.7063608575 0.0094187248 277.2601 + 43 -217.4862361830 0.224E-03 0.7071917700 0.0094253166 286.0654 + 48 -217.4862146233 0.217E-03 0.7070912085 0.0094221607 288.1505 + 49 -217.4862452885 0.205E-03 0.7074208271 0.0094246500 304.0485 + 50 -217.4862130004 0.200E-03 0.7071174875 0.0094207094 305.5164 + 52 -217.4862216247 0.194E-03 0.7070624626 0.0094232407 317.0974 + 56 -217.4862170440 0.180E-03 0.7072031036 0.0094197266 323.4754 + 58 -217.4862723101 0.178E-03 0.7077768307 0.0094253840 331.4284 + 62 -217.4863386970 0.176E-03 0.7079528319 0.0094383750 334.7135 + 65 -217.4863228594 0.169E-03 0.7078916957 0.0094352237 340.3494 + 69 -217.4863359774 0.165E-03 0.7082336837 0.0094337288 356.6414 + 74 -217.4863275169 0.156E-03 0.7080650515 0.0094344663 362.7524 + 75 -217.4863125595 0.154E-03 0.7079136631 0.0094328491 370.8939 + 77 -217.4863273756 0.154E-03 0.7080764777 0.0094345827 377.1706 + 81 -217.4863090265 0.148E-03 0.7078399200 0.0094334000 378.2694 + 84 -217.4862703006 0.135E-03 0.7075684397 0.0094281738 394.9261 + 86 -217.4862527680 0.133E-03 0.7075083247 0.0094249855 399.6135 + 90 -217.4862418693 0.128E-03 0.7073459722 0.0094244649 408.4381 + 91 -217.4862437549 0.127E-03 0.7074493722 0.0094235736 411.9858 + 94 -217.4862565194 0.122E-03 0.7076444022 0.0094238518 427.6407 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.744297 GB ] [ VIRT MEM : 10.756836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1026.913804 s ] [ CPU TIME: 72520.148133 s ] <<<<< .. + +* Number of generators 327570 + +.. >>>>> [ RES MEM : 5.744297 GB ] [ VIRT MEM : 10.756836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1026.914952 s ] [ CPU TIME: 72520.229722 s ] <<<<< .. + +* Number of selectors 327570 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8841158936116140 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.40687701 +# PT2 -0.07936590 0.00012159 +# rPT2 -0.07862504 0.00012045 +# +# E+PT2 -217.48624292 0.00012159 +# E+rPT2 -217.48550205 0.00012045 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 1.218795036778215E-003 + E = -217.406877013111 + Variance = 0.707483022879166 + PT norm = 9.707096260996424E-002 + PT2 = -7.936590446621666E-002 + rPT2 = -7.862503867047191E-002 + E+PT2 = -217.486242917577 +/- 1.215855437782393E-004 + E+rPT2 = -217.485502051781 +/- 1.204505655876907E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.55869768048 + Vee = 439.473899256488 + Vecp = 0.000000000000000E+000 + T = 273.400902004861 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0850 -217.48862268 + -0.1008 -217.48715729 + -0.1311 -217.48770177 + -0.1787 -217.48821508 + -0.2405 -217.48834726 + -0.3100 -217.48751017 + -0.3791 -217.48688599 + =========== =================== + +* Number of unique beta determinants 101873 +* Number of unique alpha determinants 100991 + +.. >>>>> [ RES MEM : 5.903786 GB ] [ VIRT MEM : 10.918110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1041.100508 s ] [ CPU TIME: 73536.653515 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.170213855803013 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.4068770179 0.001219 0.371E-03 + 2 -217.4093415039 0.001342 0.329E-04 + 3 -217.4094609050 0.001387 0.613E-05 + 4 -217.4094881177 0.001394 0.189E-05 + 5 -217.4094940812 0.001390 0.405E-06 + 6 -217.4094955155 0.001389 0.748E-07 + 7 -217.4094959118 0.001388 0.210E-07 + 8 -217.4094960344 0.001388 0.602E-08 + 9 -217.4094960725 0.001388 0.217E-08 + 10 -217.4094960858 0.001388 0.669E-09 + 11 -217.4094960902 0.001388 0.226E-09 + 12 -217.4094960916 0.001388 0.708E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.179569 GB ] [ VIRT MEM : 11.252083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1205.269751 s ] [ CPU TIME: 85015.885030 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.505894 GB ] [ VIRT MEM : 10.518185 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1205.352625 s ] [ CPU TIME: 85021.073266 s ] <<<<< .. + +* Energy of state 1 -217.4094960916141 +* S^2 of state 1 0.1388007124439417E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.499504 GB ] [ VIRT MEM : 10.509037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1212.448085 s ] [ CPU TIME: 85143.489082 s ] <<<<< .. + +* Number of generators 655085 + +.. >>>>> [ RES MEM : 5.499504 GB ] [ VIRT MEM : 10.509037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1212.449981 s ] [ CPU TIME: 85143.625578 s ] <<<<< .. + +* Number of selectors 655085 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -217.4094960916141 + +.. >>>>> [ RES MEM : 5.593975 GB ] [ VIRT MEM : 10.606716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1212.792044 s ] [ CPU TIME: 85168.193017 s ] <<<<< .. + +* Number of generators 655085 + +.. >>>>> [ RES MEM : 5.593975 GB ] [ VIRT MEM : 10.606716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1212.793895 s ] [ CPU TIME: 85168.326291 s ] <<<<< .. + +* Number of selectors 655085 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 768399 +* Number of fragmented tasks 11208 +* Number of threads for PT2 72 +* Memory (Gb) 7.107221528701484 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4859177164 0.132E-02 0.6922775226 0.0089236704 140.7990 + 4 -217.4861337542 0.918E-03 0.6913749010 0.0089865458 162.2627 + 5 -217.4863702662 0.748E-03 0.6936772500 0.0090103586 167.1071 + 6 -217.4866914938 0.691E-03 0.6961419620 0.0090538845 184.9966 + 7 -217.4865154643 0.607E-03 0.6930842569 0.0090505516 199.1158 + 8 -217.4864391745 0.553E-03 0.6916810879 0.0090546602 207.3139 + 9 -217.4859689290 0.687E-03 0.6870547190 0.0090028499 226.5069 + 11 -217.4860652785 0.570E-03 0.6875797496 0.0090170119 247.8607 + 13 -217.4858510293 0.513E-03 0.6858741523 0.0089856222 255.0978 + 14 -217.4857830546 0.472E-03 0.6847764175 0.0089859046 258.7367 + 15 -217.4858847008 0.451E-03 0.6856277303 0.0090005312 279.3665 + 17 -217.4858338491 0.437E-03 0.6861771462 0.0089840360 292.2201 + 19 -217.4860779012 0.443E-03 0.6883029654 0.0090095178 297.3643 + 20 -217.4860773766 0.420E-03 0.6880756492 0.0090129986 309.6668 + 21 -217.4861481239 0.392E-03 0.6885488217 0.0090229306 324.5019 + 24 -217.4862736313 0.389E-03 0.6896606784 0.0090367655 334.2467 + 28 -217.4860646533 0.334E-03 0.6876357875 0.0090154613 354.2097 + 29 -217.4860974225 0.324E-03 0.6880068430 0.0090187350 375.3168 + 30 -217.4861723575 0.322E-03 0.6888902661 0.0090250196 381.8978 + 31 -217.4860916548 0.322E-03 0.6883571850 0.0090132551 401.7367 + 32 -217.4861223710 0.313E-03 0.6885744652 0.0090176271 420.5209 + 33 -217.4861612340 0.306E-03 0.6890788639 0.0090211522 437.5147 + 35 -217.4862973556 0.282E-03 0.6909510832 0.0090300850 440.2397 + 36 -217.4862932113 0.275E-03 0.6907117856 0.0090316311 458.5128 + 38 -217.4862699446 0.253E-03 0.6902572935 0.0090324846 464.4747 + 42 -217.4862463125 0.228E-03 0.6901084407 0.0090281412 469.6437 + 43 -217.4862246703 0.224E-03 0.6899621997 0.0090248331 535.0228 + 50 -217.4861367708 0.202E-03 0.6887335630 0.0090179725 537.3948 + 54 -217.4862171579 0.189E-03 0.6896104929 0.0090263684 552.4177 + 60 -217.4862589347 0.171E-03 0.6901410649 0.0090289392 579.2103 + 63 -217.4862238983 0.163E-03 0.6895988413 0.0090279416 587.6797 + 69 -217.4862190299 0.150E-03 0.6895186705 0.0090276157 614.2747 + 70 -217.4862400649 0.150E-03 0.6897053438 0.0090303086 616.9599 + 75 -217.4862795538 0.138E-03 0.6899542847 0.0090358701 631.4466 + 81 -217.4863519669 0.136E-03 0.6906823235 0.0090428269 669.4591 + 84 -217.4863707155 0.132E-03 0.6907965627 0.0090460909 721.1662 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.307884 GB ] [ VIRT MEM : 10.887711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1936.259751 s ] [ CPU TIME: 136951.040416 s ] <<<<< .. + +* Number of generators 655085 + +.. >>>>> [ RES MEM : 6.307884 GB ] [ VIRT MEM : 10.887711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1936.261572 s ] [ CPU TIME: 136951.171348 s ] <<<<< .. + +* Number of selectors 655085 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8877811337808567 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.40949609 +# PT2 -0.07684363 0.00012681 +# rPT2 -0.07615497 0.00012567 +# +# E+PT2 -217.48633972 0.00012681 +# E+rPT2 -217.48565106 0.00012567 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 1.388007124439417E-003 + E = -217.409496091614 + Variance = 0.690428376912485 + PT norm = 9.509395510527678E-002 + PT2 = -7.684362710196269E-002 + rPT2 = -7.615496836209880E-002 + E+PT2 = -217.486339718716 +/- 1.268094305280070E-004 + E+rPT2 = -217.485651059976 +/- 1.256729872610280E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.55487434197 + Vee = 439.463546568000 + Vecp = 0.000000000000000E+000 + T = 273.404812276337 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0786 -217.49024515 + -0.0850 -217.48900709 + -0.1008 -217.48749127 + -0.1311 -217.48778495 + -0.1787 -217.48820548 + -0.2405 -217.48832535 + -0.3100 -217.48759117 + =========== =================== + +* Number of unique beta determinants 199920 +* Number of unique alpha determinants 198445 + +.. >>>>> [ RES MEM : 6.363293 GB ] [ VIRT MEM : 11.088799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1972.560302 s ] [ CPU TIME: 139526.429482 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.329000536352396 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.4094960968 0.001388 0.196E-03 + 2 -217.4108617343 0.001580 0.127E-04 + 3 -217.4109022747 0.001605 0.273E-05 + 4 -217.4109099097 0.001615 0.605E-06 + 5 -217.4109116965 0.001617 0.109E-06 + 6 -217.4109121710 0.001618 0.187E-07 + 7 -217.4109122948 0.001618 0.653E-08 + 8 -217.4109123331 0.001617 0.214E-08 + 9 -217.4109123464 0.001617 0.726E-09 + 10 -217.4109123512 0.001617 0.245E-09 + 11 -217.4109123528 0.001617 0.824E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.908947 GB ] [ VIRT MEM : 11.810558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2357.373030 s ] [ CPU TIME: 166402.965389 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.619968 GB ] [ VIRT MEM : 10.344238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2357.516568 s ] [ CPU TIME: 166408.399450 s ] <<<<< .. + +* Energy of state 1 -217.4109123527663 +* S^2 of state 1 0.1616760546715014E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.626495 GB ] [ VIRT MEM : 10.351513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2371.633862 s ] [ CPU TIME: 166617.328874 s ] <<<<< .. + +* Number of generators 1309802 + +.. >>>>> [ RES MEM : 5.626495 GB ] [ VIRT MEM : 10.351513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2371.637251 s ] [ CPU TIME: 166617.572395 s ] <<<<< .. + +* Number of selectors 1309802 +* Number of comb teeth 100 +* pt2_n_tasks_max 131 +* PT2 Energy denominator -217.4109123527663 + +.. >>>>> [ RES MEM : 5.772232 GB ] [ VIRT MEM : 10.498013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2372.381077 s ] [ CPU TIME: 166670.274754 s ] <<<<< .. + +* Number of generators 1309802 + +.. >>>>> [ RES MEM : 5.772232 GB ] [ VIRT MEM : 10.498013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2372.384428 s ] [ CPU TIME: 166670.515052 s ] <<<<< .. + +* Number of selectors 1309802 +* Number of comb teeth 100 +* pt2_n_tasks_max 131 +* Number of tasks 1494592 +* Number of fragmented tasks 11279 +* Number of threads for PT2 72 +* Memory (Gb) 14.20742170713842 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4850283654 0.118E-02 0.6690237583 0.0086851750 229.6847 + 4 -217.4864980224 0.179E-02 0.6821271621 0.0088477690 285.9645 + 5 -217.4865185709 0.126E-02 0.6842126377 0.0088273421 301.9237 + 6 -217.4867115148 0.103E-02 0.6859021527 0.0088534492 308.7474 + 7 -217.4867982067 0.871E-03 0.6873914088 0.0088583362 320.3844 + 8 -217.4868180524 0.750E-03 0.6871672994 0.0088669316 370.9944 + 9 -217.4869230505 0.667E-03 0.6874224914 0.0088857194 394.1584 + 10 -217.4868504085 0.609E-03 0.6852906192 0.0088957213 436.3754 + 12 -217.4869020026 0.522E-03 0.6858031133 0.0088996274 478.2362 + 14 -217.4866638290 0.465E-03 0.6831853848 0.0088779412 490.6807 + 15 -217.4868114640 0.457E-03 0.6837642626 0.0089051313 497.8838 + 18 -217.4869175337 0.394E-03 0.6853122419 0.0089073179 560.9295 + 19 -217.4868432177 0.380E-03 0.6845056842 0.0089004235 586.6791 + 23 -217.4867428654 0.328E-03 0.6840465973 0.0088849715 605.5489 + 24 -217.4867786746 0.316E-03 0.6845236210 0.0088876872 632.4964 + 28 -217.4869001925 0.289E-03 0.6856679856 0.0089001288 638.9695 + 29 -217.4868183957 0.291E-03 0.6844919100 0.0088957782 692.2704 + 30 -217.4867509146 0.289E-03 0.6838950296 0.0088873434 711.5955 + 31 -217.4866788891 0.284E-03 0.6831517845 0.0088808204 730.2159 + 32 -217.4865827773 0.291E-03 0.6824536301 0.0088678077 736.7164 + 34 -217.4865836539 0.262E-03 0.6820441512 0.0088730732 761.8514 + 35 -217.4865502183 0.257E-03 0.6817583268 0.0088687262 813.8600 + 36 -217.4865376248 0.248E-03 0.6815659672 0.0088679683 832.1135 + 40 -217.4866537517 0.225E-03 0.6825554379 0.0088821889 850.6676 + 43 -217.4866044245 0.221E-03 0.6823030694 0.0088738122 876.5255 + 44 -217.4866145563 0.216E-03 0.6824475228 0.0088742419 899.0754 + 49 -217.4866036517 0.197E-03 0.6824098238 0.0088731559 950.6715 + 50 -217.4865770338 0.195E-03 0.6822456453 0.0088695802 961.6364 + 52 -217.4866081045 0.181E-03 0.6823644584 0.0088743972 982.8454 + 54 -217.4865910803 0.177E-03 0.6823781394 0.0088708849 984.1605 + 55 -217.4866092358 0.173E-03 0.6825521018 0.0088722199 1001.4494 + 62 -217.4866528836 0.159E-03 0.6832788156 0.0088737989 1022.1375 + 65 -217.4866236345 0.150E-03 0.6828205866 0.0088722120 1027.0135 + 66 -217.4866401786 0.149E-03 0.6830213710 0.0088733704 1032.1719 + 68 -217.4865875619 0.141E-03 0.6824926567 0.0088684008 1069.0896 + 70 -217.4865450846 0.141E-03 0.6820105468 0.0088643980 1081.8475 + 74 -217.4865616642 0.136E-03 0.6821845471 0.0088662311 1088.4761 + 78 -217.4865587934 0.134E-03 0.6822517642 0.0088654450 1167.0010 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.673794 GB ] [ VIRT MEM : 11.260326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3544.311102 s ] [ CPU TIME: 250432.184881 s ] <<<<< .. + +* Number of generators 1309802 + +.. >>>>> [ RES MEM : 6.673794 GB ] [ VIRT MEM : 11.260326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3544.314353 s ] [ CPU TIME: 250432.418857 s ] <<<<< .. + +* Number of selectors 1309802 +* Number of comb teeth 100 +* pt2_n_tasks_max 131 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8895341143350914 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.41091235 +# PT2 -0.07565843 0.00012654 +# rPT2 -0.07499349 0.00012542 +# +# E+PT2 -217.48657078 0.00012654 +# E+rPT2 -217.48590584 0.00012542 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 1.616760546715014E-003 + E = -217.410912352766 + Variance = 0.682361595781890 + PT norm = 9.416249479476982E-002 + PT2 = -7.565842527958297E-002 + rPT2 = -7.499348984541153E-002 + E+PT2 = -217.486570778046 +/- 1.265359585809832E-004 + E+rPT2 = -217.485905842612 +/- 1.254238783037844E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.55499658436 + Vee = 439.459430685939 + Vecp = 0.000000000000000E+000 + T = 273.407634139639 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0762 -217.50235646 + -0.0786 -217.49359233 + -0.0850 -217.49012714 + -0.1008 -217.48800311 + -0.1311 -217.48799967 + -0.1787 -217.48830269 + -0.2405 -217.48838586 + =========== =================== + +* Number of unique beta determinants 377212 +* Number of unique alpha determinants 383370 + +.. >>>>> [ RES MEM : 6.746414 GB ] [ VIRT MEM : 11.826332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3635.390476 s ] [ CPU TIME: 256840.772481 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.609221559017897 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.4109123529 0.001617 0.121E-03 + 2 -217.4117815044 0.001792 0.572E-05 + 3 -217.4118033784 0.001803 0.128E-05 + 4 -217.4118063738 0.001806 0.219E-06 + 5 -217.4118069039 0.001805 0.260E-07 + 6 -217.4118070369 0.001805 0.447E-08 + 7 -217.4118070695 0.001805 0.155E-08 + 8 -217.4118070797 0.001805 0.522E-09 + 9 -217.4118070831 0.001805 0.173E-09 + 10 -217.4118070843 0.001805 0.579E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.817551 GB ] [ VIRT MEM : 14.357670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4505.174272 s ] [ CPU TIME: 317542.595897 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.356827 GB ] [ VIRT MEM : 11.426506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4505.473665 s ] [ CPU TIME: 317549.061991 s ] <<<<< .. + +* Energy of state 1 -217.4118070843276 +* S^2 of state 1 0.1804746120039732E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.186924 GB ] [ VIRT MEM : 10.850040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4533.789707 s ] [ CPU TIME: 317913.443015 s ] <<<<< .. + +* Number of generators 2617724 + +.. >>>>> [ RES MEM : 6.186924 GB ] [ VIRT MEM : 10.850040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4533.795853 s ] [ CPU TIME: 317913.884822 s ] <<<<< .. + +* Number of selectors 2617724 +* Number of comb teeth 100 +* pt2_n_tasks_max 262 +* PT2 Energy denominator -217.4118070843276 + +.. >>>>> [ RES MEM : 6.448574 GB ] [ VIRT MEM : 11.112251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4535.371600 s ] [ CPU TIME: 318009.950246 s ] <<<<< .. + +* Number of generators 2617724 + +.. >>>>> [ RES MEM : 6.448574 GB ] [ VIRT MEM : 11.112251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4535.377671 s ] [ CPU TIME: 318010.386712 s ] <<<<< .. + +* Number of selectors 2617724 +* Number of comb teeth 100 +* pt2_n_tasks_max 262 +* Number of tasks 2934773 +* Number of fragmented tasks 11313 +* Number of threads for PT2 72 +* Memory (Gb) 28.40781789079308 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4860623859 0.124E-02 0.6736238937 0.0086545867 330.9220 + 4 -217.4863600250 0.896E-03 0.6758262343 0.0086931809 415.4098 + 5 -217.4859715949 0.584E-03 0.6725041754 0.0086492761 506.2391 + 6 -217.4858093010 0.500E-03 0.6716879759 0.0086310747 516.7077 + 7 -217.4860553054 0.492E-03 0.6732052451 0.0086757342 584.0428 + 8 -217.4859126767 0.443E-03 0.6717894733 0.0086589736 653.7738 + 9 -217.4859408108 0.390E-03 0.6723341712 0.0086573862 729.6559 + 10 -217.4860006542 0.362E-03 0.6727505323 0.0086617248 747.0738 + 11 -217.4861230609 0.350E-03 0.6732493683 0.0086854561 777.3596 + 12 -217.4861713654 0.322E-03 0.6741135131 0.0086844630 801.4910 + 14 -217.4862046183 0.263E-03 0.6737291755 0.0086933149 854.2453 + 15 -217.4861527889 0.250E-03 0.6724369215 0.0086986861 898.0454 + 17 -217.4862449405 0.247E-03 0.6737598138 0.0087023011 900.0990 + 18 -217.4862170111 0.234E-03 0.6736688339 0.0086967195 926.7238 + 19 -217.4860382661 0.241E-03 0.6721092245 0.0086723813 959.3288 + 20 -217.4860521681 0.229E-03 0.6721396733 0.0086734567 1060.6619 + 24 -217.4861949396 0.243E-03 0.6738053819 0.0086837987 1121.8710 + 26 -217.4861000553 0.237E-03 0.6724128237 0.0086790971 1135.4329 + 27 -217.4860745718 0.229E-03 0.6721580096 0.0086769340 1165.6724 + 28 -217.4860446210 0.213E-03 0.6717372864 0.0086759850 1187.0004 + 29 -217.4861122882 0.217E-03 0.6723239140 0.0086834240 1321.5398 + 31 -217.4861968108 0.219E-03 0.6730810693 0.0086939859 1338.6638 + 32 -217.4861521348 0.221E-03 0.6726228474 0.0086894785 1347.7558 + 34 -217.4860860417 0.201E-03 0.6720873883 0.0086804820 1428.4854 + 35 -217.4860994186 0.196E-03 0.6724390514 0.0086788815 1466.2508 + 39 -217.4861876935 0.183E-03 0.6734787508 0.0086877966 1525.6009 + 41 -217.4862873809 0.189E-03 0.6744680785 0.0086971987 1539.9788 + 42 -217.4862358193 0.187E-03 0.6739833277 0.0086910383 1573.6829 + 43 -217.4862322875 0.183E-03 0.6739090956 0.0086904913 1618.9563 + 44 -217.4862456814 0.179E-03 0.6740725810 0.0086917824 1634.6648 + 45 -217.4862938870 0.180E-03 0.6744168684 0.0086981903 1649.0056 + 47 -217.4863069977 0.170E-03 0.6744399294 0.0087012202 1665.5728 + 48 -217.4864014099 0.178E-03 0.6753768152 0.0087106836 1702.1698 + 50 -217.4864616853 0.173E-03 0.6760546443 0.0087158181 1749.0098 + 51 -217.4864223876 0.174E-03 0.6756039776 0.0087120598 1757.4929 + 53 -217.4863835624 0.180E-03 0.6751105007 0.0087095216 1770.0562 + 54 -217.4863719274 0.177E-03 0.6748774763 0.0087100837 1780.4198 + 55 -217.4863774104 0.174E-03 0.6748853568 0.0087110741 1792.0423 + 56 -217.4864431549 0.184E-03 0.6754072410 0.0087193817 1844.0397 + 59 -217.4864346008 0.181E-03 0.6753357205 0.0087174621 1865.7108 + 61 -217.4863552608 0.179E-03 0.6743840135 0.0087114516 1886.0810 + 65 -217.4863084017 0.173E-03 0.6736184670 0.0087102989 1913.3878 + 67 -217.4863211104 0.168E-03 0.6737282109 0.0087118715 1957.2359 + 69 -217.4863574732 0.166E-03 0.6740905531 0.0087156418 1964.9378 + 72 -217.4863497631 0.163E-03 0.6740816162 0.0087142441 1987.0409 + 74 -217.4863185969 0.160E-03 0.6735376736 0.0087133604 2079.7639 + 80 -217.4862631756 0.155E-03 0.6728396289 0.0087089125 2098.3818 + 81 -217.4862693963 0.153E-03 0.6729032251 0.0087094658 2157.7456 + 89 -217.4862806536 0.139E-03 0.6729818438 0.0087110571 2238.1998 + 90 -217.4862947153 0.138E-03 0.6731411533 0.0087122539 2248.7179 + 96 -217.4863139615 0.131E-03 0.6734133639 0.0087133242 2265.0480 + 98 -217.4863076084 0.129E-03 0.6733301213 0.0087134864 2347.2357 + 109 -217.4862811645 0.119E-03 0.6730589741 0.0087106674 2370.1308 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.328960 GB ] [ VIRT MEM : 12.809036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6915.216488 s ] [ CPU TIME: 487637.453123 s ] <<<<< .. + +* Number of generators 2617724 + +.. >>>>> [ RES MEM : 8.328960 GB ] [ VIRT MEM : 12.809036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6915.222739 s ] [ CPU TIME: 487637.896876 s ] <<<<< .. + +* Number of selectors 2617724 +* Number of comb teeth 100 +* pt2_n_tasks_max 262 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8912085435721003 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.41180708 +# PT2 -0.07447027 0.00011803 +# rPT2 -0.07382720 0.00011702 +# +# E+PT2 -217.48627736 0.00011803 +# E+rPT2 -217.48563429 0.00011702 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 1.804746120039732E-003 + E = -217.411807084328 + Variance = 0.673009936670725 + PT norm = 9.332965792772470E-002 + PT2 = -7.447027070449154E-002 + rPT2 = -7.382720437421963E-002 + E+PT2 = -217.486277355032 +/- 1.180347633200619E-004 + E+rPT2 = -217.485634288702 +/- 1.170155085036809E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.55569479672 + Vee = 439.457234070695 + Vecp = 0.000000000000000E+000 + T = 273.409634235679 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0750 -217.46844462 + -0.0762 -217.48517842 + -0.0786 -217.48929865 + -0.0850 -217.48922502 + -0.1008 -217.48785190 + -0.1311 -217.48792905 + -0.1787 -217.48824199 + =========== =================== + +* Number of unique beta determinants 711036 +* Number of unique alpha determinants 715825 + +.. >>>>> [ RES MEM : 7.810230 GB ] [ VIRT MEM : 13.453259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7162.831536 s ] [ CPU TIME: 504938.218526 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.067907728254795 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.4118070844 0.001805 0.109E-03 + 2 -217.4126319451 0.002026 0.438E-05 + 3 -217.4126495235 0.002038 0.118E-05 + 4 -217.4126516355 0.002041 0.125E-06 + 5 -217.4126519414 0.002040 0.102E-07 + 6 -217.4126519993 0.002040 0.163E-08 + 7 -217.4126520110 0.002040 0.447E-09 + 8 -217.4126520142 0.002040 0.150E-09 + 9 -217.4126520152 0.002040 0.541E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.289948 GB ] [ VIRT MEM : 19.104202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9373.397215 s ] [ CPU TIME: 658962.529268 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.446404 GB ] [ VIRT MEM : 13.086609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9373.887692 s ] [ CPU TIME: 658969.623498 s ] <<<<< .. + +* Energy of state 1 -217.4126520152124 +* S^2 of state 1 0.2039507051327357E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.307083 GB ] [ VIRT MEM : 12.382248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9430.583936 s ] [ CPU TIME: 659669.359468 s ] <<<<< .. + +* Number of generators 5232963 + +.. >>>>> [ RES MEM : 7.307083 GB ] [ VIRT MEM : 12.382248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9430.595987 s ] [ CPU TIME: 659670.225267 s ] <<<<< .. + +* Number of selectors 5232963 +* Number of comb teeth 100 +* pt2_n_tasks_max 524 +* PT2 Energy denominator -217.4126520152124 + +.. >>>>> [ RES MEM : 8.253578 GB ] [ VIRT MEM : 13.330505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9434.604989 s ] [ CPU TIME: 659887.065395 s ] <<<<< .. + +* Number of generators 5232963 + +.. >>>>> [ RES MEM : 8.253578 GB ] [ VIRT MEM : 13.330505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9434.616516 s ] [ CPU TIME: 659887.076833 s ] <<<<< .. + +* Number of selectors 5232963 +* Number of comb teeth 100 +* pt2_n_tasks_max 524 +* Number of tasks 5771738 +* Number of fragmented tasks 11337 +* Number of threads for PT2 72 +* Memory (Gb) 41.48061693090946 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4856775310 0.405E-03 0.6611946872 0.0085142372 705.5204 + 4 -217.4857772806 0.293E-03 0.6622081111 0.0085252765 753.3128 + 5 -217.4866052049 0.871E-03 0.6703667507 0.0086110838 908.0114 + 6 -217.4864689718 0.716E-03 0.6688658794 0.0086058450 1090.9263 + 7 -217.4866125342 0.618E-03 0.6700827631 0.0086207822 1262.5064 + 8 -217.4867288707 0.516E-03 0.6713797447 0.0086351966 1354.0543 + 9 -217.4864944327 0.514E-03 0.6681438166 0.0086209523 1491.2090 + 10 -217.4862555735 0.505E-03 0.6663923984 0.0085894551 1564.4900 + 12 -217.4862008138 0.417E-03 0.6660783189 0.0085841306 1713.1413 + 13 -217.4860285086 0.416E-03 0.6642931988 0.0085683900 1719.4223 + 14 -217.4860504682 0.385E-03 0.6644314833 0.0085694160 1842.4683 + 15 -217.4860582443 0.358E-03 0.6640904811 0.0085793291 1904.1703 + 17 -217.4860417938 0.347E-03 0.6638490460 0.0085764186 1964.7559 + 18 -217.4860709239 0.329E-03 0.6642390987 0.0085762203 1998.7113 + 19 -217.4859799729 0.312E-03 0.6633041030 0.0085686823 2147.2003 + 20 -217.4859967477 0.296E-03 0.6636216815 0.0085693575 2231.5013 + 22 -217.4860028855 0.267E-03 0.6639332956 0.0085665267 2345.4039 + 23 -217.4860063420 0.255E-03 0.6639008754 0.0085673322 2379.9238 + 24 -217.4860371875 0.246E-03 0.6643975404 0.0085688732 2441.3086 + 27 -217.4860676536 0.255E-03 0.6651235840 0.0085688302 2594.2763 + 28 -217.4862546490 0.297E-03 0.6667823295 0.0085911913 2723.8123 + 29 -217.4862341915 0.287E-03 0.6665767575 0.0085897439 2827.4974 + 30 -217.4862220924 0.278E-03 0.6663428466 0.0085896416 2863.8553 + 31 -217.4862147889 0.269E-03 0.6664684195 0.0085878052 2934.0037 + 32 -217.4861864184 0.268E-03 0.6660341515 0.0085872824 2990.9323 + 33 -217.4861579750 0.261E-03 0.6659199009 0.0085820396 3079.0925 + 34 -217.4861675250 0.253E-03 0.6658550189 0.0085855532 3151.4334 + 36 -217.4862195275 0.242E-03 0.6661570459 0.0085929662 3169.8693 + 37 -217.4861596347 0.249E-03 0.6654073612 0.0085888739 3186.2243 + 38 -217.4861331714 0.244E-03 0.6650613340 0.0085869340 3212.4165 + 39 -217.4860930742 0.241E-03 0.6644261629 0.0085855246 3248.4970 + 40 -217.4860763586 0.235E-03 0.6641053160 0.0085869807 3301.8774 + 41 -217.4861248360 0.235E-03 0.6645655397 0.0085915361 3402.9393 + 42 -217.4861311403 0.229E-03 0.6646223464 0.0085919605 3527.9563 + 44 -217.4860595730 0.220E-03 0.6636673702 0.0085873471 3601.3994 + 45 -217.4861058173 0.220E-03 0.6641769901 0.0085915581 3644.6195 + 47 -217.4861438918 0.209E-03 0.6647899350 0.0085943767 3748.5672 + 49 -217.4862611548 0.211E-03 0.6657796035 0.0086081979 3809.9283 + 51 -217.4862406379 0.204E-03 0.6657817332 0.0086042819 3929.6593 + 53 -217.4862720661 0.196E-03 0.6658745139 0.0086097659 3937.5384 + 54 -217.4862365236 0.195E-03 0.6654272970 0.0086070677 3967.0443 + 55 -217.4862357420 0.191E-03 0.6655993202 0.0086052155 4032.4263 + 58 -217.4862904540 0.184E-03 0.6661695617 0.0086103928 4125.3663 + 65 -217.4862829321 0.163E-03 0.6661818877 0.0086088803 4222.0033 + 68 -217.4862176470 0.161E-03 0.6654788642 0.0086028811 4273.8367 + 71 -217.4861993419 0.157E-03 0.6654112985 0.0086002005 4343.5940 + 73 -217.4861623375 0.156E-03 0.6649849005 0.0085966248 4358.3001 + 74 -217.4861585914 0.154E-03 0.6649397886 0.0085961727 4432.6034 + 77 -217.4861866244 0.150E-03 0.6650947988 0.0086000816 4514.7557 + 80 -217.4862516794 0.156E-03 0.6658641791 0.0086055772 4566.2514 + 81 -217.4862498156 0.154E-03 0.6658781973 0.0086049054 4587.5502 + 83 -217.4862726171 0.150E-03 0.6661377537 0.0086064754 4598.9447 + 84 -217.4862360863 0.152E-03 0.6657806450 0.0086026984 4631.4786 + 85 -217.4862276486 0.151E-03 0.6657392013 0.0086014088 4750.0378 + 86 -217.4862397729 0.150E-03 0.6658623359 0.0086024317 4758.5906 + 87 -217.4862413128 0.148E-03 0.6658952993 0.0086021269 4767.6223 + 89 -217.4862292528 0.145E-03 0.6658180492 0.0086004906 4825.2593 + 90 -217.4862408330 0.144E-03 0.6659483131 0.0086013921 4843.1782 + 92 -217.4862305245 0.141E-03 0.6657772085 0.0086007530 4869.3436 + 95 -217.4862503148 0.141E-03 0.6659588103 0.0086023769 4906.8930 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.449581 GB ] [ VIRT MEM : 14.930920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14361.596162 s ] [ CPU TIME: 1010345.068481 s ] <<<<< .. + +* Number of generators 5232963 + +.. >>>>> [ RES MEM : 10.449581 GB ] [ VIRT MEM : 14.930920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14361.607423 s ] [ CPU TIME: 1010345.079666 s ] <<<<< .. + +* Number of selectors 5232963 +* Number of comb teeth 100 +* pt2_n_tasks_max 524 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8925054632817997 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.41265202 +# PT2 -0.07357001 0.00013233 +# rPT2 -0.07294286 0.00013121 +# +# E+PT2 -217.48622202 0.00013233 +# E+rPT2 -217.48559488 0.00013121 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 2.039507051327357E-003 + E = -217.412652015212 + Variance = 0.665836131859874 + PT norm = 9.272403722811963E-002 + PT2 = -7.357000670722805E-002 + rPT2 = -7.294286242481686E-002 + E+PT2 = -217.486222021920 +/- 1.323345663869094E-004 + E+rPT2 = -217.485594877637 +/- 1.312064862032935E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.55721949370 + Vee = 439.455689855642 + Vecp = 0.000000000000000E+000 + T = 273.411858216823 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0738 -217.48234415 + -0.0750 -217.47419105 + -0.0762 -217.48279516 + -0.0786 -217.48725827 + -0.0850 -217.48851152 + -0.1008 -217.48768544 + -0.1311 -217.48784698 + =========== =================== + +* Number of unique beta determinants 1211930 +* Number of unique alpha determinants 1280963 + +.. >>>>> [ RES MEM : 10.138824 GB ] [ VIRT MEM : 16.794006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15219.185600 s ] [ CPU TIME: 1069620.834795 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485557 +* Number of threads for diagonalization 72 +* Memory(Gb) 17.69026887416840 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.4126519685 0.002040 0.134E-03 + 2 -217.4136622457 0.002310 0.632E-05 + 3 -217.4136875399 0.002328 0.167E-05 + 4 -217.4136906158 0.002334 0.183E-06 + 5 -217.4136910623 0.002334 0.134E-07 + 6 -217.4136911408 0.002335 0.213E-08 + 7 -217.4136911552 0.002335 0.568E-09 + 8 -217.4136911589 0.002335 0.184E-09 + 9 -217.4136911602 0.002335 0.681E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 20.290791 GB ] [ VIRT MEM : 29.282188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22844.564167 s ] [ CPU TIME: 1597346.420494 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.603458 GB ] [ VIRT MEM : 17.250923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22845.552299 s ] [ CPU TIME: 1597353.575977 s ] <<<<< .. + +* Energy of state 1 -217.4136911601877 +* S^2 of state 1 0.2334677204241031E-02 +* Saved determinants 10485557 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.551929 GB ] [ VIRT MEM : 15.129879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22962.750654 s ] [ CPU TIME: 1598764.041585 s ] <<<<< .. + +* Number of generators 10457080 + +.. >>>>> [ RES MEM : 9.551929 GB ] [ VIRT MEM : 15.129879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22962.774451 s ] [ CPU TIME: 1598765.750264 s ] <<<<< .. + +* Number of selectors 10457080 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -217.4136911601877 + +.. >>>>> [ RES MEM : 11.582100 GB ] [ VIRT MEM : 17.165386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22971.220102 s ] [ CPU TIME: 1599177.916382 s ] <<<<< .. + +* Number of generators 10457080 + +.. >>>>> [ RES MEM : 11.582100 GB ] [ VIRT MEM : 17.165386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22971.243043 s ] [ CPU TIME: 1599177.939207 s ] <<<<< .. + +* Number of selectors 10457080 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 11278246 +* Number of fragmented tasks 11366 +* Number of threads for PT2 72 +* Memory (Gb) 42.02543535679579 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4864145321 0.268E-03 0.6612476250 0.0084560284 1462.1928 + 4 -217.4861026778 0.386E-03 0.6556799858 0.0084523167 1672.4739 + 5 -217.4862426713 0.253E-03 0.6579242573 0.0084559646 1929.9951 + 6 -217.4861579439 0.222E-03 0.6563496501 0.0084540661 2301.0349 + 7 -217.4861096342 0.193E-03 0.6558999786 0.0084511927 2536.4516 + 8 -217.4861197670 0.174E-03 0.6557187197 0.0084591016 2926.0610 + 9 -217.4861275175 0.153E-03 0.6561156281 0.0084573673 3215.0089 + 11 -217.4859358887 0.186E-03 0.6536673893 0.0084455541 3341.8709 + 12 -217.4859455229 0.170E-03 0.6537855128 0.0084470037 3470.0159 + 13 -217.4860744906 0.204E-03 0.6553673862 0.0084557063 3613.9366 + 14 -217.4862139689 0.330E-03 0.6568622823 0.0084687776 3927.1988 + 15 -217.4862686846 0.312E-03 0.6571403631 0.0084764708 4143.4739 + 17 -217.4863694927 0.294E-03 0.6580478397 0.0084871855 4165.5960 + 18 -217.4863531213 0.289E-03 0.6584646074 0.0084763649 4333.5748 + 19 -217.4864480125 0.289E-03 0.6594769608 0.0084870701 4559.8919 + 20 -217.4863022640 0.312E-03 0.6586086450 0.0084644743 4903.4019 + 23 -217.4863194260 0.280E-03 0.6587633053 0.0084687350 5044.5913 + 24 -217.4862911574 0.270E-03 0.6588325954 0.0084636097 5176.5329 + 25 -217.4862278042 0.266E-03 0.6582538089 0.0084559710 5205.6369 + 26 -217.4861686705 0.263E-03 0.6575607265 0.0084522894 5267.2952 + 27 -217.4861818199 0.273E-03 0.6577006593 0.0084534573 5517.8168 + 28 -217.4862203731 0.266E-03 0.6584301839 0.0084528296 5791.2049 + 29 -217.4861975573 0.258E-03 0.6579284165 0.0084539391 6001.9479 + 30 -217.4862058075 0.249E-03 0.6582132254 0.0084529261 6246.2131 + 32 -217.4861990106 0.239E-03 0.6580291085 0.0084554004 6440.3579 + 33 -217.4861875435 0.232E-03 0.6578954594 0.0084541790 6586.6719 + 34 -217.4860848600 0.227E-03 0.6569567115 0.0084442832 6786.2929 + 35 -217.4861268038 0.225E-03 0.6573730857 0.0084477926 6888.8998 + 37 -217.4861361314 0.216E-03 0.6571510105 0.0084518624 6962.8159 + 38 -217.4861530329 0.211E-03 0.6574379383 0.0084529368 6977.7738 + 39 -217.4861404379 0.204E-03 0.6568419221 0.0084571272 7110.3639 + 40 -217.4861011189 0.203E-03 0.6561322264 0.0084569485 7150.1110 + 41 -217.4860463295 0.205E-03 0.6553798904 0.0084534214 7442.3907 + 42 -217.4860452590 0.197E-03 0.6555553166 0.0084504790 7543.2075 + 43 -217.4861478364 0.218E-03 0.6565553338 0.0084606616 7716.2983 + 44 -217.4860972716 0.219E-03 0.6559528565 0.0084565757 7766.7393 + 46 -217.4860524147 0.211E-03 0.6553936509 0.0084542017 7866.0840 + 47 -217.4860184789 0.209E-03 0.6549279706 0.0084522477 8041.0689 + 49 -217.4859586027 0.207E-03 0.6544248133 0.0084441185 8208.2986 + 50 -217.4859555738 0.203E-03 0.6544261289 0.0084433804 8233.4720 + 51 -217.4859769730 0.195E-03 0.6546622580 0.0084456407 8325.3029 + 52 -217.4859744285 0.191E-03 0.6545738909 0.0084455918 8345.1319 + 53 -217.4860129373 0.192E-03 0.6550985971 0.0084479135 8366.6856 + 54 -217.4859953560 0.184E-03 0.6550626700 0.0084444112 8439.3730 + 55 -217.4859707023 0.182E-03 0.6547919529 0.0084418310 8476.7161 + 56 -217.4860536390 0.197E-03 0.6557957369 0.0084483362 8577.2197 + 58 -217.4861079123 0.201E-03 0.6563994501 0.0084540815 8675.6329 + 60 -217.4860782601 0.200E-03 0.6560456250 0.0084512221 8717.2401 + 62 -217.4860823948 0.196E-03 0.6560288933 0.0084521135 8850.8841 + 67 -217.4860672150 0.191E-03 0.6554279291 0.0084555080 9027.6461 + 70 -217.4860862532 0.185E-03 0.6558169089 0.0084546512 9151.0639 + 72 -217.4861069176 0.182E-03 0.6560866328 0.0084566599 9163.2837 + 73 -217.4861124231 0.180E-03 0.6561267007 0.0084572040 9199.7116 + 74 -217.4860822975 0.180E-03 0.6557410929 0.0084549308 9359.5557 + 75 -217.4860608673 0.182E-03 0.6554696346 0.0084529139 9532.9311 + 80 -217.4860649175 0.173E-03 0.6554751444 0.0084531737 9659.1599 + 82 -217.4860409888 0.169E-03 0.6553014168 0.0084497452 9781.8555 + 84 -217.4860503622 0.164E-03 0.6553450270 0.0084514386 9844.6189 + 85 -217.4860339835 0.163E-03 0.6551622392 0.0084500440 9862.5435 + 86 -217.4860433836 0.162E-03 0.6552253344 0.0084515092 9890.3818 + 87 -217.4860374413 0.160E-03 0.6551155722 0.0084512485 10009.5203 + 89 -217.4860234253 0.157E-03 0.6550097429 0.0084493482 10049.7521 + 90 -217.4860190988 0.155E-03 0.6549534905 0.0084490333 10057.6989 + 92 -217.4860427018 0.152E-03 0.6552017065 0.0084511447 10240.3859 + 96 -217.4860996675 0.153E-03 0.6558727702 0.0084559582 10314.5139 + 97 -217.4860936089 0.150E-03 0.6558346555 0.0084546394 10335.3915 + 101 -217.4860504091 0.148E-03 0.6552766006 0.0084512699 10347.8779 + 103 -217.4860604603 0.148E-03 0.6553240392 0.0084531491 10375.5997 + 104 -217.4860500471 0.147E-03 0.6552468759 0.0084516145 10442.9418 + 105 -217.4860675072 0.148E-03 0.6554251543 0.0084532526 10496.6829 + 109 -217.4860529753 0.143E-03 0.6553390129 0.0084513850 10556.8379 + 110 -217.4860747836 0.144E-03 0.6555835788 0.0084534792 10615.6848 + 112 -217.4860501455 0.142E-03 0.6553453421 0.0084509136 10658.7770 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.782837 GB ] [ VIRT MEM : 18.308811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33669.054773 s ] [ CPU TIME: 2358600.463869 s ] <<<<< .. + +* Number of generators 10457080 + +.. >>>>> [ RES MEM : 13.782837 GB ] [ VIRT MEM : 18.308811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33669.077666 s ] [ CPU TIME: 2358600.486648 s ] <<<<< .. + +* Number of selectors 10457080 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8942064877142056 + +Summary at N_det = 10485557 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.41369116 +# PT2 -0.07238173 0.00014227 +# rPT2 -0.07177497 0.00014108 +# +# E+PT2 -217.48607289 0.00014227 +# E+rPT2 -217.48546613 0.00014108 +# ============ ============================= + + N_det = 10485557 + N_states = 1 + + * State 1 + < S^2 > = 2.334677204241031E-003 + E = -217.413691160188 + Variance = 0.655561174381210 + PT norm = 9.194337651517466E-002 + PT2 = -7.238172912034826E-002 + rPT2 = -7.177497331948260E-002 + E+PT2 = -217.486072889308 +/- 1.422741330493878E-004 + E+rPT2 = -217.485466133507 +/- 1.410814887648431E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.55858935678 + Vee = 439.453481252907 + Vecp = 0.000000000000000E+000 + T = 273.414397537669 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0729 -217.47755390 + -0.0738 -217.47948869 + -0.0750 -217.47609954 + -0.0762 -217.48106211 + -0.0786 -217.48525925 + -0.0850 -217.48757917 + -0.1008 -217.48740488 + =========== =================== + +* Number of unique beta determinants 2136327 +* Number of unique alpha determinants 2197316 + +.. >>>>> [ RES MEM : 15.038223 GB ] [ VIRT MEM : 23.305874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36794.866564 s ] [ CPU TIME: 2573833.901311 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20962770 +* Number of threads for diagonalization 72 +* Memory(Gb) 34.29223280027509 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.4136694192 0.002341 0.196E-03 + 2 -217.4151329580 0.002701 0.114E-04 + 3 -217.4151738630 0.002726 0.279E-05 + 4 -217.4151791962 0.002733 0.279E-06 + 5 -217.4151799682 0.002733 0.208E-07 + 6 -217.4151801023 0.002732 0.392E-08 + 7 -217.4151801288 0.002732 0.127E-08 + 8 -217.4151801370 0.002732 0.440E-09 + 9 -217.4151801402 0.002732 0.188E-09 + 10 -217.4151801417 0.002732 0.815E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 35.347488 GB ] [ VIRT MEM : 47.358624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67650.982125 s ] [ CPU TIME: 4699223.796689 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.887363 GB ] [ VIRT MEM : 23.149620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67653.004078 s ] [ CPU TIME: 4699231.707391 s ] <<<<< .. + +* Energy of state 1 -217.4151801416508 +* S^2 of state 1 0.2731804812309785E-02 +* Saved determinants 20962770 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.065872 GB ] [ VIRT MEM : 18.593075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67884.318308 s ] [ CPU TIME: 4701671.121127 s ] <<<<< .. + +* Number of generators 20894779 + +.. >>>>> [ RES MEM : 14.065872 GB ] [ VIRT MEM : 18.593075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67884.365371 s ] [ CPU TIME: 4701674.501541 s ] <<<<< .. + +* Number of selectors 20894779 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -217.4151801416508 + +.. >>>>> [ RES MEM : 17.614628 GB ] [ VIRT MEM : 22.142715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67900.203705 s ] [ CPU TIME: 4702323.209047 s ] <<<<< .. + +* Number of generators 20894779 + +.. >>>>> [ RES MEM : 17.614628 GB ] [ VIRT MEM : 22.142715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67900.249288 s ] [ CPU TIME: 4702323.254465 s ] <<<<< .. + +* Number of selectors 20894779 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 21716252 +* Number of fragmented tasks 11407 +* Number of threads for PT2 72 +* Memory (Gb) 43.08873130131513 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -217.4858681746 0.453E-03 0.6426064859 0.0082323486 2153.5100 + 4 -217.4855964356 0.425E-03 0.6408078286 0.0081926484 2674.1149 + 5 -217.4857949604 0.267E-03 0.6430145105 0.0082133481 3105.9970 + 6 -217.4856962794 0.239E-03 0.6414468953 0.0082197484 3677.3839 + 7 -217.4862167363 0.579E-03 0.6465851858 0.0082726629 4180.5429 + 8 -217.4857972428 0.667E-03 0.6428417025 0.0082234405 4644.3485 + 9 -217.4859249257 0.600E-03 0.6442599440 0.0082333584 5017.6718 + 10 -217.4857837648 0.551E-03 0.6425355233 0.0082181117 5189.8599 + 11 -217.4859763519 0.534E-03 0.6438197813 0.0082432278 5354.4776 + 12 -217.4858416302 0.506E-03 0.6422979646 0.0082291121 5644.3689 + 13 -217.4857468312 0.474E-03 0.6419858495 0.0082142611 5840.1765 + 14 -217.4858430372 0.439E-03 0.6431100396 0.0082216740 6270.5273 + 15 -217.4857652578 0.415E-03 0.6419382298 0.0082196923 6769.5519 + 17 -217.4857052665 0.373E-03 0.6408215283 0.0082169142 6784.8120 + 18 -217.4856925531 0.344E-03 0.6410281222 0.0082100936 6958.5439 + 19 -217.4856324155 0.331E-03 0.6402166650 0.0082054122 7314.0809 + 20 -217.4856288545 0.313E-03 0.6402327708 0.0082048391 7863.3139 + 22 -217.4856664516 0.300E-03 0.6403645330 0.0082121230 8015.4291 + 23 -217.4855976638 0.295E-03 0.6397886677 0.0082043660 8134.1478 + 24 -217.4857797625 0.337E-03 0.6416655596 0.0082223354 8416.2713 + 25 -217.4858144802 0.325E-03 0.6422966388 0.0082234727 8581.2099 + 27 -217.4859194494 0.306E-03 0.6432524762 0.0082358501 8872.8049 + 28 -217.4860303260 0.315E-03 0.6443564687 0.0082467732 9307.2788 + 29 -217.4860896347 0.310E-03 0.6447810103 0.0082538780 9593.6609 + 30 -217.4861208816 0.301E-03 0.6450334449 0.0082572695 10039.7870 + 32 -217.4860466967 0.284E-03 0.6439944155 0.0082544565 10380.9375 + 33 -217.4860759111 0.276E-03 0.6440550669 0.0082601757 10433.9670 + 34 -217.4859877685 0.249E-03 0.6430807144 0.0082542688 10910.4866 + 35 -217.4860217544 0.244E-03 0.6435728320 0.0082563771 11077.8312 + 37 -217.4860670622 0.228E-03 0.6439967382 0.0082612881 11100.3699 + 38 -217.4860520063 0.223E-03 0.6439228771 0.0082583636 11353.2449 + 40 -217.4860366290 0.213E-03 0.6435950668 0.0082582524 11570.9391 + 41 -217.4860291522 0.208E-03 0.6435810949 0.0082558989 11728.8193 + 42 -217.4860800522 0.207E-03 0.6442794522 0.0082586608 11989.7498 + 43 -217.4861357402 0.210E-03 0.6445621289 0.0082673609 12372.7279 + 45 -217.4861462594 0.203E-03 0.6444119583 0.0082707407 12671.7539 + 47 -217.4861945848 0.194E-03 0.6453981913 0.0082704802 12775.3229 + 49 -217.4862194927 0.189E-03 0.6455373037 0.0082742024 13163.5249 + 50 -217.4861985566 0.186E-03 0.6452940921 0.0082717330 13209.8548 + 51 -217.4862006244 0.181E-03 0.6453281865 0.0082719545 13333.6428 + 52 -217.4862120711 0.177E-03 0.6454066302 0.0082739517 13399.0840 + 54 -217.4861933001 0.171E-03 0.6451596671 0.0082732336 13404.6100 + 55 -217.4862110662 0.169E-03 0.6455457730 0.0082730612 13496.1817 + 56 -217.4861675149 0.172E-03 0.6451196489 0.0082690975 13805.2549 + 58 -217.4861850432 0.167E-03 0.6454399204 0.0082690812 13925.9289 + 60 -217.4862030936 0.166E-03 0.6456444527 0.0082700850 13967.3616 + 61 -217.4861885224 0.164E-03 0.6454151050 0.0082694166 13980.4817 + 63 -217.4862160749 0.166E-03 0.6456379522 0.0082729595 14347.7139 + 69 -217.4862614133 0.157E-03 0.6457704692 0.0082812403 14445.0679 + 70 -217.4862811175 0.156E-03 0.6460345361 0.0082825568 14559.7039 + 71 -217.4862525698 0.156E-03 0.6457662776 0.0082797712 14682.7499 + 73 -217.4862787624 0.153E-03 0.6460520797 0.0082822610 14870.3399 + 74 -217.4862675761 0.151E-03 0.6458582427 0.0082818574 15031.4579 + 75 -217.4862867029 0.150E-03 0.6461173361 0.0082828481 15097.8549 + 76 -217.4862972889 0.149E-03 0.6462636142 0.0082835771 15131.6899 + 79 -217.4862712399 0.145E-03 0.6460571153 0.0082799558 15296.4889 + 80 -217.4862539361 0.145E-03 0.6458433270 0.0082782800 15451.6312 + 81 -217.4862583523 0.143E-03 0.6459512051 0.0082779172 15576.6589 + 82 -217.4862623022 0.141E-03 0.6459411937 0.0082789008 15618.2779 + 83 -217.4862565992 0.140E-03 0.6459359071 0.0082776948 15695.6469 + 85 -217.4862798819 0.136E-03 0.6463304847 0.0082784579 15831.8925 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.415001 GB ] [ VIRT MEM : 24.307522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83808.799890 s ] [ CPU TIME: 5835469.487150 s ] <<<<< .. + +* Number of generators 20894779 + +.. >>>>> [ RES MEM : 19.415001 GB ] [ VIRT MEM : 24.307522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83808.845724 s ] [ CPU TIME: 5835469.532819 s ] <<<<< .. + +* Number of selectors 20894779 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8960974214507544 + +Summary at N_det = 20962770 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -217.41518014 +# PT2 -0.07109974 0.00013603 +# rPT2 -0.07051598 0.00013491 +# +# E+PT2 -217.48627988 0.00013603 +# E+rPT2 -217.48569612 0.00013491 +# ============ ============================= + + N_det = 20962770 + N_states = 1 + + * State 1 + < S^2 > = 2.731804812309785E-003 + E = -217.415180141651 + Variance = 0.646330484662618 + PT norm = 9.098603133914544E-002 + PT2 = -7.109974023946766E-002 + rPT2 = -7.051597669520029E-002 + E+PT2 = -217.486279881890 +/- 1.360270868440249E-004 + E+rPT2 = -217.485696118346 +/- 1.349102381176444E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 385.277019406018 + Ven = -1315.55906746778 + Vee = 439.449358507768 + Vecp = 0.000000000000000E+000 + T = 273.417509412345 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0718 -217.49857749 + -0.0729 -217.48870987 + -0.0738 -217.48620892 + -0.0750 -217.48194641 + -0.0762 -217.48362026 + -0.0786 -217.48581058 + -0.0850 -217.48751278 + =========== =================== + +* Number of unique beta determinants 3659995 +* Number of unique alpha determinants 3737765 + +.. >>>>> [ RES MEM : 25.487095 GB ] [ VIRT MEM : 36.512669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96379.590193 s ] [ CPU TIME: 6686352.935592 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41833507 +* Number of threads for diagonalization 72 +* Memory(Gb) 66.52179948240519 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -217.4150754781 0.002744 0.295E-03 + 2 -217.4172266994 0.003208 0.219E-04 + 3 -217.4172997704 0.003250 0.484E-05 + 4 -217.4173099676 0.003263 0.538E-06 + 5 -217.4173115241 0.003264 0.471E-07 diff --git a/benzene/cc-pvdz/benzene.scf.out b/benzene/cc-pvdz/benzene.scf.out new file mode 100644 index 0000000..fe13142 --- /dev/null +++ b/benzene/cc-pvdz/benzene.scf.out @@ -0,0 +1,376 @@ +Date: 24/10/2020 12:23:12 +=============== +Quantum Package +=============== + +Git Commit: Fixed NaN bug in DIIS +Git Date : Wed Sep 2 18:48:45 2020 +0200 +Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 +EZFIO Dir : benzene + + +Task server running : tcp://172.28.1.114:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001409 s ] [ CPU TIME: 0.058004 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.007694 s ] [ CPU TIME: 0.059073 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.010442 s ] [ CPU TIME: 0.059968 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.014102 s ] [ CPU TIME: 0.060996 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.014750 s ] [ CPU TIME: 0.061437 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033845 s ] [ CPU TIME: 0.254660 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.066590 s ] [ CPU TIME: 1.923303 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019531 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072583 s ] [ CPU TIME: 2.258527 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077032 s ] [ CPU TIME: 2.541641 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.082919 s ] [ CPU TIME: 2.929823 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.086590 s ] [ CPU TIME: 3.178169 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089409 s ] [ CPU TIME: 3.368715 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093143 s ] [ CPU TIME: 3.621025 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096259 s ] [ CPU TIME: 3.829816 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.736881 0.000000 +C 6.000000 -0.638158 0.368441 0.000000 +C 6.000000 -0.638158 -0.368441 0.000000 +C 6.000000 0.000000 -0.736881 0.000000 +C 6.000000 0.638158 -0.368441 0.000000 +C 6.000000 0.638158 0.368441 0.000000 +H 1.000000 -1.133348 0.654339 0.000000 +H 1.000000 -1.133348 -0.654339 0.000000 +H 1.000000 0.000000 -1.308677 0.000000 +H 1.000000 1.133348 -0.654339 0.000000 +H 1.000000 1.133348 0.654339 0.000000 +H 1.000000 0.000000 1.308677 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102383 s ] [ CPU TIME: 4.244930 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019978 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113130 s ] [ CPU TIME: 4.981688 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020222 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.114672 s ] [ CPU TIME: 5.087527 s ] <<<<< .. + +* mo_num 114 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.314050 s ] [ CPU TIME: 18.867438 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.314769 s ] [ CPU TIME: 18.893600 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.315480 s ] [ CPU TIME: 18.918728 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.332291 s ] [ CPU TIME: 19.506612 s ] <<<<< .. + + AO map initialized : 26357430 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025963 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.345306 s ] [ CPU TIME: 20.388168 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025963 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.364298 s ] [ CPU TIME: 21.733939 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 163.234077453613 MB + Number of AO integrals : 13834782 + cpu time : 606.321816000000 s + wall time : 9.52039003372192 s ( x 63.6866571487474 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.216824 GB ] [ VIRT MEM : 5.423626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.939236 s ] [ CPU TIME: 631.924453 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.221405 GB ] [ VIRT MEM : 5.534389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.945548 s ] [ CPU TIME: 632.369080 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.221405 GB ] [ VIRT MEM : 5.534389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.946102 s ] [ CPU TIME: 632.408949 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.224789 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.084802 s ] [ CPU TIME: 641.686417 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.224789 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.085165 s ] [ CPU TIME: 641.712806 s ] <<<<< .. + +* Nuclear repulsion energy 385.2770194060182 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.229774 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.139508 s ] [ CPU TIME: 645.615162 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.142720 s ] [ CPU TIME: 645.845812 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.143885 s ] [ CPU TIME: 645.929229 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.144666 s ] [ CPU TIME: 645.985114 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.145449 s ] [ CPU TIME: 646.040970 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.537800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.145897 s ] [ CPU TIME: 646.073261 s ] <<<<< .. + + Energy of the guess = -169.607777753711 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -205.4391137371 -35.8313359834 1.6720632000 0.0000000000 1 + 2 -212.8579474673 -7.4188337302 2.1497697013 0.5000000000 0 + 3 -216.6878991617 -3.8299516944 0.1867916370 0.2500000000 1 + 4 -216.7865754263 -0.0986762646 0.0632050369 0.1250000000 0 + 5 -216.8036943752 -0.0171189489 0.0257425206 0.0625000000 1 + 6 -216.8064964890 -0.0028021138 0.0103567325 0.0312500000 0 + 7 -216.8069385297 -0.0004420407 0.0047705390 0.0156250000 1 + 8 -216.8070082276 -0.0000696978 0.0019596585 0.0078125000 0 + 9 -216.8070196499 -0.0000114224 0.0007604243 0.0039062500 1 + 10 -216.8070216392 -0.0000019892 0.0003536426 0.0019531250 0 + 11 -216.8070220227 -0.0000003835 0.0001560544 0.0009765625 1 + 12 -216.8070221070 -0.0000000843 0.0000946533 0.0004882812 0 + 13 -216.8070221281 -0.0000000212 0.0000509439 0.0002441406 1 + 14 -216.8070221341 -0.0000000059 0.0000301666 0.0001220703 0 + 15 -216.8070221358 -0.0000000018 0.0000169218 0.0000610352 1 + 16 -216.8070221365 -0.0000000007 0.0000071597 0.0000305176 2 + 17 -216.8070221273 0.0000000092 0.0000603926 0.0000610352 0 + 18 -216.8070221336 -0.0000000063 0.0000332995 0.0000305176 1 + 19 -216.8070221357 -0.0000000020 0.0000189919 0.0000152588 0 + 20 -216.8070221363 -0.0000000007 0.0000108975 0.0000076294 1 + 21 -216.8070221366 -0.0000000002 0.0000062264 0.0000038147 0 + 22 -216.8070221366 -0.0000000001 0.0000035671 0.0000019073 1 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.232967 GB ] [ VIRT MEM : 5.545757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.485385 s ] [ CPU TIME: 993.663252 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.3670721412 + 2 -11.2968284999 + 3 -11.2968284950 + 4 -11.1552563805 + 5 -11.1552563664 + 6 -11.0839473897 + 7 -1.8189853769 + 8 -1.2506958957 + 9 -1.1860151465 + 10 -1.1860151458 + 11 -1.1291554942 + 12 -0.9821667239 + 13 -0.9821667155 + 14 -0.9095044914 + 15 -0.6021162889 + 16 -0.6021162849 + 17 -0.5614766878 + 18 -0.5614766846 + 19 -0.5035140455 + 20 -0.3154147456 + 21 -0.3154147396 + 22 0.1916076151 + 23 0.2093712730 + 24 0.2093712796 + 25 0.2741392699 + 26 0.2741392793 + 27 0.3329275377 + 28 0.4045318881 + 29 0.4202447594 + 30 0.4202447649 + 31 0.4475610094 + 32 0.5385990120 + 33 0.5385990153 + 34 0.5687194888 + 35 0.6595999438 + 36 0.6595999487 + 37 0.6711535124 + 38 0.6711535148 + 39 0.7018992036 + 40 0.7667783030 + 41 0.7667783109 + 42 0.8695199793 + 43 0.8872769064 + 44 0.8872769191 + 45 0.8924454260 + 46 0.8924454329 + 47 0.9681470031 + 48 1.0630820388 + 49 1.1179157334 + 50 1.1664563193 + 51 1.1664563233 + 52 1.1956330074 + 53 1.1956330110 + 54 1.4436291525 + 55 1.4618142250 + 56 1.4661405233 + 57 1.6864702942 + 58 1.6864703032 + 59 1.7071802105 + 60 1.7440903871 + 61 1.7493181427 + 62 1.7493181481 + 63 1.7621496029 + 64 1.7621496067 + 65 1.9342956187 + 66 1.9342956258 + 67 2.1696144589 + 68 2.1696144631 + 69 2.2453406718 + 70 2.2453406752 + 71 2.3308495593 + 72 2.3784389099 + 73 2.6143104759 + 74 2.6863984050 + 75 2.8330375531 + 76 2.8330375567 + 77 2.8557626991 + 78 2.8557627034 + 79 2.8565896755 + 80 2.8565896808 + 81 2.8628963804 + 82 2.8628964057 + 83 2.8795001373 + 84 2.9918277492 + 85 3.2121824094 + 86 3.2243183395 + 87 3.2243183560 + 88 3.4007317583 + 89 3.6048102399 + 90 3.6048102836 + 91 3.7598400237 + 92 3.7814924215 + 93 3.8544915797 + 94 3.8544915998 + 95 4.0172386507 + 96 4.0172386555 + 97 4.2926210418 + 98 4.5846076817 + 99 4.5846077003 + 100 5.1151022792 + 101 5.1151022904 + 102 5.6915486990 + 103 5.8704432515 + 104 5.8704432980 + 105 6.0724016624 + 106 6.2486670465 + 107 6.2486670511 + 108 6.4688192845 + 109 7.2227194164 + 110 11.9527106440 + 111 11.9527106669 + 112 14.3970799374 + 113 14.3970801460 + 114 25.3261135165 +======== ================ + + +.. >>>>> [ RES MEM : 0.233246 GB ] [ VIRT MEM : 5.684479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.494133 s ] [ CPU TIME: 994.280075 s ] <<<<< .. + +* SCF energy -216.8070221366238 + +.. >>>>> [ RES MEM : 0.233334 GB ] [ VIRT MEM : 5.684479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.615531 s ] [ CPU TIME: 1002.104069 s ] <<<<< .. + +Wall time: 0:00:17 + diff --git a/benzene/cc-pvdz/benzene.xyz b/benzene/cc-pvdz/benzene.xyz new file mode 100644 index 0000000..08d5f47 --- /dev/null +++ b/benzene/cc-pvdz/benzene.xyz @@ -0,0 +1,14 @@ +12 + +C 0.00000000 1.39250319 0.00000000 +C -1.20594314 0.69625160 0.00000000 +C -1.20594314 -0.69625160 0.00000000 +C 0.00000000 -1.39250319 0.00000000 +C 1.20594314 -0.69625160 0.00000000 +C 1.20594314 0.69625160 0.00000000 +H -2.14171677 1.23652075 0.00000000 +H -2.14171677 -1.23652075 0.00000000 +H 0.00000000 -2.47304151 0.00000000 +H 2.14171677 -1.23652075 0.00000000 +H 2.14171677 1.23652075 0.00000000 +H 0.00000000 2.47304151 0.00000000 diff --git a/benzene/cc-pvdz/run_fci.sh b/benzene/cc-pvdz/run_fci.sh new file mode 100644 index 0000000..4df0dd8 --- /dev/null +++ b/benzene/cc-pvdz/run_fci.sh @@ -0,0 +1,22 @@ +#!/bin/bash -x +#SBATCH -N 1 # 1 noeud +#SBATCH -n 1 # 1 processus +#SBATCH -c 36 # 36 coeurs + +INPUT=$1 +source ~/tmpdir/qp2/quantum_package.rc + +set -e +qp set_file $INPUT +qp set determinants n_states 1 +qp set determinants read_wf True +qp set determinants s2_eig False +qp set determinants n_det_max 1e7 +qp run scf > ${INPUT}.scf.out +qp set_frozen_core > ${INPUT}.fc.out +qp run fci > ${INPUT}.fci.out || : +qp run save_natorb > ${INPUT}.natorb.out +qp set determinants n_det_max 1e8 +qp run fci > ${INPUT}.nofci.out + + diff --git a/benzene/cc-pvdz/slurm-485510.out b/benzene/cc-pvdz/slurm-485510.out new file mode 100644 index 0000000..f50830f --- /dev/null +++ b/benzene/cc-pvdz/slurm-485510.out @@ -0,0 +1,15203 @@ ++ INPUT=benzene ++ source /users/p18005/loos/tmpdir/qp2/quantum_package.rc +++ QP_ROOT=/NOT/FOUND +++ case "$(ps -p $$ -ocomm=)" in ++++ ps -p 1555 -ocomm= ++++ dirname '/users/p18005/loos/tmpdir/qp2/quantum_package.rc[0]' +++ QP_ROOT=/users/p18005/loos/tmpdir/qp2 ++++ cd /users/p18005/loos/tmpdir/qp2 ++++ pwd -P +++ export QP_ROOT=/tmpdir/loos/qp2 +++ QP_ROOT=/tmpdir/loos/qp2 +++ WD=/users/p18005/loos/tmpdir/Ec/benzene/cc-pvdz +++ cd /tmpdir/loos/qp2/etc +++ for SCRIPT in '*.rc' +++ source 00.qp_root.rc ++++ export QP_ROOT=/tmpdir/loos/qp2 ++++ QP_ROOT=/tmpdir/loos/qp2 +++ for SCRIPT in '*.rc' +++ source autocomplete.rc +++++ ps -p 1555 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ for SCRIPT in '*.rc' +++ source configure.rc ++++ source /tmpdir/loos/qp2/etc/autocomplete.rc ++++++ ps -p 1555 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ complete -F _configure_Complete configure +++ for SCRIPT in '*.rc' +++ source ezfio.rc ++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio ++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio ++++ source /tmpdir/loos/qp2/etc/autocomplete.rc ++++++ ps -p 1555 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh +++ for SCRIPT in '*.rc' +++ source irpf90.rc ++++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 ++++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 ++++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ source /tmpdir/loos/qp2/etc/autocomplete.rc ++++++ ps -p 1555 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/loos/qp2/external/irpf90-v1.7.6/irpman-completions.bash +++ for SCRIPT in '*.rc' +++ source libraries.rc ++++ QP_LIB= +++ for SCRIPT in '*.rc' +++ source local.rc +++ for SCRIPT in '*.rc' +++ source ninja.rc ++++ export NINJA=/tmpdir/loos/qp2/bin/ninja ++++ NINJA=/tmpdir/loos/qp2/bin/ninja +++ for SCRIPT in '*.rc' +++ source ocaml.rc ++++ [[ -z /tmpdir/loos/qp2/external/opam ]] ++++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh +++ for SCRIPT in '*.rc' +++ source paths.rc ++++ QP_PYTHON= ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ezfio.rc +++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ source /tmpdir/loos/qp2/etc/autocomplete.rc +++++++ ps -p 1555 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source irpf90.rc +++++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 +++++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 +++++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ source /tmpdir/loos/qp2/etc/autocomplete.rc +++++++ ps -p 1555 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/loos/qp2/external/irpf90-v1.7.6/irpman-completions.bash ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ninja.rc +++++ export NINJA=/tmpdir/loos/qp2/bin/ninja +++++ NINJA=/tmpdir/loos/qp2/bin/ninja ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ocaml.rc +++++ [[ -z /tmpdir/loos/qp2/external/opam ]] +++++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile +++++ qp_prepend_export PYTHONPATH /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile +++++ eval 'value_1=${PYTHONPATH}' ++++++ value_1=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: +++++ [[ -z /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ]] +++++ echo /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ++++ export PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ++++ PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: +++++ qp_prepend_export PATH :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml +++++ eval 'value_1=${PATH}' ++++++ value_1=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ [[ -z /tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ]] +++++ echo :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ export PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/loos/qp2/lib +++++ eval 'value_1=${LD_LIBRARY_PATH}' ++++++ value_1=/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib +++++ [[ -z /tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ]] +++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ++++ export LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ++++ LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib +++++ qp_prepend_export LIBRARY_PATH /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64 +++++ eval 'value_1=${LIBRARY_PATH}' ++++++ value_1=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ [[ -z /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]] +++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ export LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/loos/qp2/include +++++ eval 'value_1=${C_INCLUDE_PATH}' ++++++ value_1=/tmpdir/loos/qp2/include: +++++ [[ -z /tmpdir/loos/qp2/include: ]] +++++ echo /tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: ++++ export C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: ++++ C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: +++ for SCRIPT in '*.rc' +++ source qp.rc +++++ ps -p 1555 -ocomm= ++++ [[ slurm_script == \z\s\h ]] ++++ source /tmpdir/loos/qp2/etc/ezfio.rc +++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ source /tmpdir/loos/qp2/etc/autocomplete.rc +++++++ ps -p 1555 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh ++++ complete -F _qp_Complete qp +++ cd /users/p18005/loos/tmpdir/Ec/benzene/cc-pvdz +++ [[ -z /tmpdir/loos/qp2 ]] ++ set -e ++ qp set_file benzene ++ case $1 in ++ [[ -d benzene ]] ++ ezfio set_file benzene ++ case $1 in ++ shift ++ _ezfio_set_file benzene ++ _require_first_argument benzene ++ [[ -z benzene ]] ++ return 0 ++ [[ ! -d benzene ]] ++ export EZFIO_FILE=benzene ++ EZFIO_FILE=benzene ++ _ezfio_info 'Set file benzene' ++ : ++ return 0 ++ qp set determinants n_states 1 ++ case $1 in ++ ezfio set determinants n_states 1 ++ case $1 in ++ shift ++ _ezfio_set determinants n_states 1 ++ _require_ezfio_file ++ [[ -z benzene ]] ++ [[ ! -d benzene ]] ++ _require_first_argument determinants n_states 1 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_states 1 ++ [[ -z n_states ]] ++ [[ -z 1 ]] ++ echo 1 ++ _ezfio_py set determinants n_states ++ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants n_states ++ return 0 ++ qp set determinants read_wf True ++ case $1 in ++ ezfio set determinants read_wf True ++ case $1 in ++ shift ++ _ezfio_set determinants read_wf True ++ _require_ezfio_file ++ [[ -z benzene ]] ++ [[ ! -d benzene ]] ++ _require_first_argument determinants read_wf True ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants read_wf True ++ [[ -z read_wf ]] ++ [[ -z True ]] ++ _ezfio_py set determinants read_wf ++ echo True ++ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants read_wf ++ return 0 ++ qp set determinants s2_eig False ++ case $1 in ++ ezfio set determinants s2_eig False ++ case $1 in ++ shift ++ _ezfio_set determinants s2_eig False ++ _require_ezfio_file ++ [[ -z benzene ]] ++ [[ ! -d benzene ]] ++ _require_first_argument determinants s2_eig False ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants s2_eig False ++ [[ -z s2_eig ]] ++ [[ -z False ]] ++ _ezfio_py set determinants s2_eig ++ echo False ++ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig ++ return 0 ++ qp set determinants n_det_max 1e7 ++ case $1 in ++ ezfio set determinants n_det_max 1e7 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e7 ++ _require_ezfio_file ++ [[ -z benzene ]] ++ [[ ! -d benzene ]] ++ _require_first_argument determinants n_det_max 1e7 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e7 ++ [[ -z n_det_max ]] ++ [[ -z 1e7 ]] ++ echo 1e7 ++ _ezfio_py set determinants n_det_max ++ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run scf ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' benzene +++ qp_run scf benzene + 0.01 % in 1 seconds + + unset COMMAND ++ qp set_frozen_core ++ case $1 in ++ which qp_set_frozen_core ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' benzene +++ qp_set_frozen_core benzene ++ unset COMMAND ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' benzene +++ qp_run fci benzene + 0.01 % in 1 seconds + 50.00 % in 1 seconds + 16.67 % in 1 seconds + 9.09 % in 1 seconds + 4.76 % in 0 seconds + 2.44 % in 0 seconds + 1.23 % in 1 seconds + 0.62 % in 1 seconds + 0.31 % in 1 seconds + 0.16 % in 1 seconds + 0.08 % in 1 seconds + 0.04 % in 1 seconds + 0.02 % in 1 seconds +17.36 % in 11 seconds + 0.01 % in 1 seconds + 8.76 % in 11 seconds + 0.00 % in 0 seconds + 4.01 % in 10 seconds + 0.00 % in 1 seconds + 2.08 % in 11 seconds + 4.34 % in 21 seconds + 6.76 % in 31 seconds + 0.00 % in 1 seconds + 0.89 % in 11 seconds + 1.93 % in 21 seconds + 3.08 % in 31 seconds + 4.22 % in 41 seconds + 5.36 % in 51 seconds + 6.48 % in 61 seconds + 7.68 % in 71 seconds + 8.74 % in 81 seconds + 9.89 % in 91 seconds +10.46 % in 101 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 0.00 % in 1 seconds + 0.38 % in 11 seconds + 0.86 % in 21 seconds + 1.41 % in 31 seconds + 2.01 % in 41 seconds + 2.54 % in 51 seconds + 3.09 % in 61 seconds + 3.60 % in 71 seconds + 4.14 % in 81 seconds + 4.64 % in 91 seconds + 5.14 % in 101 seconds + 5.72 % in 111 seconds + 6.21 % in 121 seconds + 6.75 % in 131 seconds + 7.24 % in 141 seconds + 7.75 % in 151 seconds + 8.28 % in 161 seconds + 8.80 % in 171 seconds + 9.26 % in 181 seconds + 9.75 % in 191 seconds +10.24 % in 201 seconds +10.71 % in 211 seconds +11.20 % in 221 seconds +11.69 % in 231 seconds +12.18 % in 241 seconds +12.68 % in 251 seconds +13.19 % in 261 seconds +13.64 % in 271 seconds +14.11 % in 281 seconds +14.63 % in 291 seconds +15.08 % in 301 seconds +15.50 % in 311 seconds +15.72 % in 321 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 0.00 % in 2 seconds + 0.12 % in 12 seconds + 0.26 % in 22 seconds + 0.56 % in 32 seconds + 0.84 % in 42 seconds + 1.17 % in 52 seconds + 1.45 % in 62 seconds + 1.73 % in 72 seconds + 1.96 % in 82 seconds + 2.23 % in 92 seconds + 2.53 % in 102 seconds + 2.85 % in 112 seconds + 3.12 % in 122 seconds + 3.36 % in 132 seconds + 3.61 % in 142 seconds + 3.89 % in 152 seconds + 4.14 % in 162 seconds + 4.39 % in 172 seconds + 4.71 % in 182 seconds + 5.00 % in 192 seconds + 5.27 % in 202 seconds + 5.50 % in 212 seconds + 5.78 % in 222 seconds + 5.99 % in 232 seconds + 6.20 % in 242 seconds + 6.53 % in 252 seconds + 6.82 % in 262 seconds + 7.00 % in 272 seconds + 7.24 % in 282 seconds + 7.49 % in 292 seconds + 7.77 % in 302 seconds + 7.99 % in 312 seconds + 8.26 % in 322 seconds + 8.51 % in 332 seconds + 8.76 % in 343 seconds + 9.00 % in 353 seconds + 9.25 % in 363 seconds + 9.49 % in 373 seconds + 9.77 % in 383 seconds + 9.96 % in 393 seconds +10.20 % in 403 seconds +10.46 % in 413 seconds +10.70 % in 423 seconds +10.98 % in 433 seconds +11.17 % in 443 seconds +11.41 % in 453 seconds +11.61 % in 463 seconds +11.85 % in 473 seconds +12.07 % in 483 seconds +12.28 % in 493 seconds +12.58 % in 503 seconds +12.73 % in 513 seconds +12.96 % in 523 seconds +13.20 % in 533 seconds +13.38 % in 543 seconds +13.63 % in 553 seconds +13.89 % in 563 seconds +14.15 % in 573 seconds +14.35 % in 583 seconds +14.57 % in 593 seconds +14.82 % in 603 seconds +15.00 % in 613 seconds +15.19 % in 623 seconds +15.40 % in 633 seconds +15.61 % in 643 seconds +15.77 % in 653 seconds +15.94 % in 663 seconds +16.05 % in 677 seconds +16.08 % in 694 seconds + 5.56 % in 2 seconds +55.56 % in 12 seconds + 5.56 % in 1 seconds +55.56 % in 11 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 1 seconds +55.56 % in 11 seconds + 0.00 % in 5 seconds + 0.02 % in 15 seconds + 0.15 % in 25 seconds + 0.31 % in 35 seconds + 0.40 % in 46 seconds + 0.59 % in 56 seconds + 0.76 % in 66 seconds + 0.91 % in 76 seconds + 1.11 % in 86 seconds + 1.22 % in 96 seconds + 1.40 % in 106 seconds + 1.57 % in 116 seconds + 1.76 % in 126 seconds + 1.91 % in 136 seconds + 2.04 % in 146 seconds + 2.22 % in 156 seconds + 2.40 % in 166 seconds + 2.55 % in 176 seconds + 2.72 % in 186 seconds + 2.84 % in 196 seconds + 3.00 % in 206 seconds + 3.16 % in 216 seconds + 3.31 % in 226 seconds + 3.49 % in 236 seconds + 3.65 % in 247 seconds + 3.78 % in 257 seconds + 3.97 % in 267 seconds + 4.09 % in 277 seconds + 4.27 % in 287 seconds + 4.34 % in 297 seconds + 4.55 % in 307 seconds + 4.70 % in 317 seconds + 4.89 % in 327 seconds + 5.02 % in 337 seconds + 5.22 % in 349 seconds + 5.39 % in 359 seconds + 5.54 % in 369 seconds + 5.71 % in 379 seconds + 5.79 % in 389 seconds + 5.96 % in 399 seconds + 6.06 % in 409 seconds + 6.26 % in 419 seconds + 6.40 % in 429 seconds + 6.59 % in 439 seconds + 6.68 % in 449 seconds + 6.84 % in 459 seconds + 6.95 % in 469 seconds + 7.10 % in 479 seconds + 7.29 % in 489 seconds + 7.43 % in 499 seconds + 7.59 % in 509 seconds + 7.74 % in 519 seconds + 7.88 % in 529 seconds + 8.00 % in 539 seconds + 8.13 % in 549 seconds + 8.28 % in 560 seconds + 8.40 % in 570 seconds + 8.55 % in 580 seconds + 8.65 % in 590 seconds + 8.80 % in 600 seconds + 8.93 % in 610 seconds + 9.07 % in 620 seconds + 9.22 % in 630 seconds + 9.36 % in 640 seconds + 9.52 % in 650 seconds + 9.68 % in 660 seconds + 9.81 % in 670 seconds + 9.93 % in 680 seconds +10.09 % in 690 seconds +10.20 % in 700 seconds +10.34 % in 710 seconds +10.50 % in 720 seconds +10.62 % in 730 seconds +10.78 % in 740 seconds +10.90 % in 750 seconds +11.00 % in 760 seconds +11.17 % in 770 seconds +11.27 % in 780 seconds +11.40 % in 790 seconds +11.55 % in 800 seconds +11.71 % in 810 seconds +11.87 % in 820 seconds +11.97 % in 830 seconds +12.08 % in 840 seconds +12.17 % in 851 seconds +12.33 % in 861 seconds +12.42 % in 872 seconds +12.57 % in 882 seconds +12.69 % in 892 seconds +12.84 % in 902 seconds +12.97 % in 912 seconds +13.12 % in 922 seconds +13.28 % in 932 seconds +13.43 % in 942 seconds +13.57 % in 952 seconds +13.65 % in 962 seconds +13.76 % in 972 seconds +13.93 % in 984 seconds +14.06 % in 994 seconds +14.17 % in 1004 seconds +14.30 % in 1014 seconds +14.40 % in 1024 seconds +14.51 % in 1034 seconds +14.61 % in 1044 seconds +14.77 % in 1054 seconds +14.90 % in 1064 seconds +15.06 % in 1074 seconds +15.15 % in 1084 seconds +15.26 % in 1094 seconds +15.38 % in 1104 seconds +15.50 % in 1114 seconds +15.58 % in 1124 seconds +15.64 % in 1134 seconds +15.66 % in 1144 seconds +15.68 % in 1156 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +44.12 % in 22 seconds +85.29 % in 32 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +44.12 % in 22 seconds +82.35 % in 32 seconds + 2.94 % in 1 seconds +11.76 % in 11 seconds +41.18 % in 21 seconds +82.35 % in 31 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +44.12 % in 22 seconds +82.35 % in 32 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +44.12 % in 22 seconds +82.35 % in 32 seconds + 2.94 % in 1 seconds +11.76 % in 11 seconds +41.18 % in 21 seconds +82.35 % in 31 seconds + 2.94 % in 2 seconds +14.71 % in 13 seconds +47.06 % in 23 seconds +91.18 % in 33 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +44.12 % in 22 seconds +85.29 % in 32 seconds + 0.00 % in 10 seconds + 0.01 % in 20 seconds + 0.03 % in 30 seconds + 0.12 % in 43 seconds + 0.23 % in 53 seconds + 0.26 % in 63 seconds + 0.39 % in 73 seconds + 0.42 % in 84 seconds + 0.47 % in 94 seconds + 0.61 % in 104 seconds + 0.69 % in 114 seconds + 0.76 % in 124 seconds + 0.87 % in 134 seconds + 1.01 % in 144 seconds + 1.04 % in 155 seconds + 1.13 % in 165 seconds + 1.28 % 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seconds +11.22 % in 1439 seconds +11.30 % in 1449 seconds +11.36 % in 1459 seconds +11.43 % in 1469 seconds +11.49 % in 1480 seconds +11.56 % in 1491 seconds +11.65 % in 1501 seconds +11.69 % in 1511 seconds +11.75 % in 1521 seconds +11.83 % in 1531 seconds +11.90 % in 1541 seconds +11.98 % in 1551 seconds +12.04 % in 1561 seconds +12.11 % in 1571 seconds +12.20 % in 1581 seconds +12.27 % in 1591 seconds +12.34 % in 1602 seconds +12.42 % in 1613 seconds +12.52 % in 1624 seconds +12.57 % in 1634 seconds +12.66 % in 1645 seconds +12.75 % in 1655 seconds +12.79 % in 1665 seconds +12.87 % in 1675 seconds +12.92 % in 1685 seconds +12.98 % in 1697 seconds +13.09 % in 1707 seconds +13.16 % in 1718 seconds +13.24 % in 1730 seconds +13.32 % in 1740 seconds +13.37 % in 1751 seconds +13.43 % in 1761 seconds +13.48 % in 1771 seconds +13.53 % in 1781 seconds +13.61 % in 1791 seconds +13.67 % in 1801 seconds +13.72 % in 1811 seconds +13.78 % in 1821 seconds +13.86 % in 1831 seconds +13.93 % in 1841 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15 seconds +10.45 % in 26 seconds +19.40 % in 36 seconds +32.84 % in 46 seconds +46.27 % in 56 seconds +62.69 % in 66 seconds +82.09 % in 76 seconds + 1.49 % in 2 seconds + 7.46 % in 15 seconds +10.45 % in 26 seconds +19.40 % in 36 seconds +32.84 % in 46 seconds +46.27 % in 57 seconds +64.18 % in 67 seconds +83.58 % in 77 seconds + 1.49 % in 2 seconds + 7.46 % in 15 seconds +10.45 % in 26 seconds +19.40 % in 36 seconds +32.84 % in 46 seconds +46.27 % in 57 seconds +64.18 % in 67 seconds +83.58 % in 77 seconds + 1.49 % in 2 seconds + 7.46 % in 15 seconds +10.45 % in 27 seconds +20.90 % in 37 seconds +34.33 % in 48 seconds +49.25 % in 58 seconds +65.67 % in 68 seconds +85.07 % in 78 seconds + 1.49 % in 2 seconds + 7.46 % in 15 seconds +10.45 % in 27 seconds +20.90 % in 37 seconds +34.33 % in 47 seconds +47.76 % in 57 seconds +64.18 % in 67 seconds +83.58 % in 77 seconds + 1.49 % in 2 seconds + 7.46 % in 15 seconds +10.45 % in 27 seconds +20.90 % in 37 seconds +34.33 % in 48 seconds +49.25 % in 58 seconds +65.67 % in 68 seconds +85.07 % in 78 seconds + 0.00 % in 14 seconds + 0.00 % in 24 seconds + 0.01 % in 34 seconds + 0.03 % in 45 seconds + 0.06 % in 55 seconds + 0.10 % in 65 seconds + 0.12 % in 75 seconds + 0.20 % in 85 seconds + 0.25 % in 96 seconds + 0.25 % in 110 seconds + 0.31 % in 120 seconds + 0.36 % in 130 seconds + 0.41 % in 140 seconds + 0.43 % in 150 seconds + 0.49 % in 160 seconds + 0.54 % in 170 seconds + 0.58 % in 180 seconds + 0.62 % in 191 seconds + 0.66 % in 201 seconds + 0.69 % in 213 seconds + 0.73 % in 223 seconds + 0.79 % in 233 seconds + 0.85 % in 243 seconds + 0.87 % in 253 seconds + 0.89 % in 263 seconds + 0.97 % in 273 seconds + 1.01 % in 283 seconds + 1.05 % in 293 seconds + 1.08 % in 303 seconds + 1.14 % in 313 seconds + 1.19 % in 323 seconds + 1.23 % in 333 seconds + 1.26 % in 343 seconds + 1.30 % in 353 seconds + 1.36 % in 363 seconds + 1.42 % in 373 seconds + 1.45 % in 383 seconds + 1.47 % in 395 seconds + 1.53 % in 405 seconds + 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seconds + 3.36 % in 840 seconds + 3.39 % in 850 seconds + 3.42 % in 860 seconds + 3.45 % in 870 seconds + 3.51 % in 880 seconds + 3.55 % in 890 seconds + 3.60 % in 900 seconds + 3.63 % in 910 seconds + 3.67 % in 920 seconds + 3.71 % in 930 seconds + 3.74 % in 941 seconds + 3.81 % in 953 seconds + 3.84 % in 964 seconds + 3.88 % in 974 seconds + 3.93 % in 985 seconds + 3.96 % in 997 seconds + 3.99 % in 1007 seconds + 4.03 % in 1017 seconds + 4.08 % in 1027 seconds + 4.11 % in 1037 seconds + 4.16 % in 1048 seconds + 4.20 % in 1058 seconds + 4.23 % in 1068 seconds + 4.30 % in 1078 seconds + 4.35 % in 1088 seconds + 4.39 % in 1098 seconds + 4.41 % in 1110 seconds + 4.48 % in 1120 seconds + 4.52 % in 1130 seconds + 4.56 % in 1140 seconds + 4.60 % in 1150 seconds + 4.66 % in 1160 seconds + 4.71 % in 1171 seconds + 4.74 % in 1182 seconds + 4.78 % in 1192 seconds + 4.83 % in 1202 seconds + 4.85 % in 1212 seconds + 4.90 % in 1222 seconds + 4.95 % in 1232 seconds + 5.00 % in 1244 seconds + 5.02 % in 1254 seconds + 5.08 % in 1264 seconds + 5.13 % in 1276 seconds + 5.17 % in 1287 seconds + 5.23 % in 1297 seconds + 5.26 % in 1307 seconds + 5.30 % in 1317 seconds + 5.35 % in 1327 seconds + 5.39 % in 1337 seconds + 5.42 % in 1347 seconds + 5.46 % in 1357 seconds + 5.49 % in 1369 seconds + 5.53 % in 1379 seconds + 5.58 % in 1390 seconds + 5.60 % in 1401 seconds + 5.65 % in 1411 seconds + 5.68 % in 1422 seconds + 5.72 % in 1432 seconds + 5.75 % in 1442 seconds + 5.79 % in 1452 seconds + 5.83 % in 1462 seconds + 5.87 % in 1472 seconds + 5.90 % in 1482 seconds + 5.96 % in 1492 seconds + 6.00 % in 1502 seconds + 6.03 % in 1513 seconds + 6.07 % in 1523 seconds + 6.14 % in 1533 seconds + 6.17 % in 1543 seconds + 6.20 % in 1553 seconds + 6.24 % in 1563 seconds + 6.31 % in 1574 seconds + 6.36 % in 1584 seconds + 6.38 % in 1596 seconds + 6.41 % in 1606 seconds + 6.46 % in 1617 seconds + 6.49 % in 1627 seconds + 6.51 % in 1638 seconds + 6.56 % in 1648 seconds + 6.61 % in 1658 seconds + 6.64 % in 1669 seconds + 6.68 % in 1679 seconds + 6.72 % in 1689 seconds + 6.74 % in 1700 seconds + 6.78 % in 1710 seconds + 6.82 % in 1720 seconds + 6.87 % in 1730 seconds + 6.89 % in 1740 seconds + 6.94 % in 1750 seconds + 6.98 % in 1760 seconds + 7.02 % in 1770 seconds + 7.07 % in 1780 seconds + 7.11 % in 1791 seconds + 7.15 % in 1801 seconds + 7.19 % in 1811 seconds + 7.21 % in 1821 seconds + 7.24 % in 1831 seconds + 7.28 % in 1842 seconds + 7.33 % in 1852 seconds + 7.36 % in 1862 seconds + 7.40 % in 1872 seconds + 7.43 % in 1882 seconds + 7.47 % in 1892 seconds + 7.50 % in 1902 seconds + 7.54 % in 1912 seconds + 7.60 % in 1924 seconds + 7.64 % in 1934 seconds + 7.66 % in 1944 seconds + 7.71 % in 1954 seconds + 7.74 % in 1964 seconds + 7.78 % in 1974 seconds + 7.83 % in 1985 seconds + 7.85 % in 1995 seconds + 7.88 % in 2005 seconds + 7.92 % in 2015 seconds + 7.96 % in 2025 seconds + 8.01 % in 2035 seconds + 8.05 % in 2046 seconds + 8.08 % in 2057 seconds + 8.10 % in 2067 seconds + 8.15 % in 2077 seconds + 8.18 % in 2087 seconds + 8.21 % in 2097 seconds + 8.24 % in 2107 seconds + 8.28 % in 2118 seconds + 8.30 % in 2128 seconds + 8.35 % in 2138 seconds + 8.38 % in 2148 seconds + 8.43 % in 2158 seconds + 8.46 % in 2168 seconds + 8.50 % in 2181 seconds + 8.53 % in 2191 seconds + 8.56 % in 2201 seconds + 8.62 % in 2211 seconds + 8.66 % in 2221 seconds + 8.69 % in 2231 seconds + 8.73 % in 2241 seconds + 8.76 % in 2251 seconds + 8.79 % in 2261 seconds + 8.81 % in 2271 seconds + 8.87 % in 2281 seconds + 8.92 % in 2291 seconds + 8.96 % in 2305 seconds + 9.01 % in 2315 seconds + 9.06 % in 2325 seconds + 9.08 % in 2335 seconds + 9.11 % in 2345 seconds + 9.15 % in 2355 seconds + 9.22 % in 2365 seconds + 9.24 % in 2375 seconds + 9.26 % in 2385 seconds + 9.31 % in 2395 seconds + 9.36 % in 2405 seconds + 9.39 % in 2416 seconds + 9.42 % in 2426 seconds + 9.47 % in 2436 seconds + 9.49 % in 2447 seconds + 9.52 % in 2457 seconds + 9.57 % in 2467 seconds + 9.62 % in 2478 seconds + 9.64 % in 2489 seconds + 9.68 % in 2499 seconds + 9.73 % in 2509 seconds + 9.77 % in 2521 seconds + 9.80 % in 2531 seconds + 9.83 % in 2541 seconds + 9.85 % in 2551 seconds + 9.89 % in 2561 seconds + 9.94 % in 2571 seconds + 9.96 % in 2581 seconds +10.00 % in 2591 seconds +10.04 % in 2601 seconds +10.08 % in 2611 seconds +10.13 % in 2621 seconds +10.16 % in 2633 seconds +10.19 % in 2643 seconds +10.22 % in 2654 seconds +10.25 % in 2664 seconds +10.29 % in 2674 seconds +10.31 % in 2684 seconds +10.34 % in 2695 seconds +10.38 % in 2705 seconds +10.41 % in 2718 seconds +10.44 % in 2728 seconds +10.48 % in 2738 seconds +10.52 % in 2748 seconds +10.56 % in 2758 seconds +10.60 % in 2768 seconds +10.63 % in 2778 seconds +10.66 % in 2788 seconds +10.72 % in 2799 seconds +10.77 % in 2809 seconds +10.82 % in 2819 seconds +10.85 % in 2829 seconds +10.89 % in 2839 seconds +10.92 % in 2849 seconds +10.94 % in 2859 seconds +10.97 % in 2869 seconds +11.01 % in 2879 seconds +11.04 % in 2889 seconds +11.07 % in 2901 seconds +11.09 % in 2911 seconds +11.12 % in 2921 seconds +11.17 % in 2931 seconds +11.20 % in 2941 seconds +11.22 % in 2952 seconds +11.29 % in 2962 seconds +11.32 % in 2972 seconds +11.35 % in 2982 seconds +11.38 % in 2992 seconds +11.41 % in 3002 seconds +11.43 % in 3012 seconds +11.45 % in 3022 seconds +11.50 % in 3032 seconds +11.53 % in 3042 seconds +11.56 % in 3053 seconds +11.59 % in 3063 seconds +11.63 % in 3073 seconds +11.67 % in 3083 seconds +11.72 % in 3094 seconds +11.77 % in 3104 seconds +11.80 % in 3114 seconds +11.83 % in 3124 seconds +11.89 % in 3135 seconds +11.92 % in 3146 seconds +11.95 % in 3156 seconds +11.99 % in 3166 seconds +12.04 % in 3176 seconds +12.06 % in 3186 seconds +12.11 % in 3196 seconds +12.14 % in 3206 seconds +12.17 % in 3217 seconds +12.22 % in 3227 seconds +12.25 % in 3237 seconds +12.27 % in 3247 seconds +12.31 % in 3258 seconds +12.34 % in 3269 seconds +12.36 % in 3279 seconds +12.40 % in 3290 seconds +12.44 % in 3300 seconds +12.47 % in 3313 seconds +12.51 % in 3323 seconds +12.54 % in 3333 seconds +12.58 % in 3343 seconds +12.61 % in 3358 seconds +12.68 % in 3368 seconds +12.71 % in 3378 seconds +12.73 % in 3395 seconds +12.73 % in 3405 seconds +12.74 % in 3415 seconds +12.75 % in 3426 seconds +12.75 % in 3443 seconds +12.76 % in 3454 seconds +12.76 % in 3471 seconds +12.77 % in 3501 seconds + 0.75 % in 4 seconds + 3.76 % in 16 seconds + 6.77 % in 30 seconds + 7.52 % in 42 seconds + 8.27 % in 54 seconds + 9.02 % in 67 seconds + 9.77 % in 79 seconds +13.53 % in 91 seconds +17.29 % in 103 seconds +22.56 % in 113 seconds +26.32 % in 123 seconds +30.83 % in 133 seconds +35.34 % in 143 seconds +39.85 % in 153 seconds +44.36 % in 163 seconds +50.38 % in 173 seconds +56.39 % in 183 seconds +62.41 % in 193 seconds +68.42 % in 204 seconds +75.19 % in 214 seconds +81.95 % in 224 seconds +89.47 % in 234 seconds +96.24 % in 244 seconds + 0.75 % in 3 seconds + 3.01 % in 13 seconds + 6.02 % in 25 seconds + 7.52 % in 43 seconds + 8.27 % in 55 seconds + 9.02 % in 68 seconds + 9.77 % in 80 seconds +12.78 % in 90 seconds +16.54 % in 101 seconds +20.30 % in 111 seconds +25.56 % in 122 seconds +30.08 % in 132 seconds +34.59 % in 143 seconds +39.85 % in 153 seconds +44.36 % in 164 seconds +50.38 % in 174 seconds +56.39 % in 184 seconds +62.41 % in 194 seconds +68.42 % in 206 seconds +75.94 % in 217 seconds +84.21 % in 227 seconds +90.98 % in 237 seconds +97.74 % in 247 seconds + 0.75 % in 3 seconds + 3.01 % in 13 seconds + 6.02 % in 25 seconds + 7.52 % in 43 seconds + 8.27 % in 55 seconds + 9.02 % in 68 seconds + 9.77 % in 81 seconds +13.53 % in 93 seconds +17.29 % in 104 seconds +21.80 % in 114 seconds +27.07 % in 125 seconds +31.58 % in 135 seconds +36.09 % in 146 seconds +41.35 % in 156 seconds +46.62 % in 166 seconds +52.63 % in 177 seconds +58.65 % in 188 seconds +64.66 % in 199 seconds +71.43 % in 210 seconds +78.95 % in 220 seconds +85.71 % in 230 seconds +92.48 % in 240 seconds + 0.75 % in 3 seconds + 3.01 % in 13 seconds + 6.02 % in 24 seconds + 7.52 % in 42 seconds + 8.27 % in 55 seconds + 9.02 % in 68 seconds + 9.77 % in 80 seconds +13.53 % in 90 seconds +16.54 % in 100 seconds +20.30 % in 110 seconds +24.81 % in 120 seconds +29.32 % in 130 seconds +33.83 % in 141 seconds +39.10 % in 153 seconds +44.36 % in 164 seconds +50.38 % in 174 seconds +56.39 % in 184 seconds +62.41 % in 194 seconds +68.42 % in 206 seconds +75.94 % in 217 seconds +83.46 % in 227 seconds +90.23 % in 237 seconds +96.99 % in 247 seconds + 0.75 % in 3 seconds + 3.01 % in 13 seconds + 6.02 % in 25 seconds + 7.52 % in 43 seconds + 8.27 % in 54 seconds + 9.02 % in 67 seconds + 9.77 % in 80 seconds +12.78 % in 90 seconds +16.54 % in 101 seconds +21.05 % in 113 seconds +26.32 % in 124 seconds +30.83 % in 134 seconds +35.34 % in 144 seconds +40.60 % in 155 seconds +45.11 % in 165 seconds +51.88 % in 175 seconds +57.89 % in 186 seconds +63.91 % in 197 seconds +69.92 % in 207 seconds +75.94 % in 217 seconds +84.21 % in 227 seconds +90.98 % in 237 seconds +97.74 % in 247 seconds + 0.75 % in 3 seconds + 3.01 % in 13 seconds + 6.02 % in 24 seconds + 7.52 % in 42 seconds + 8.27 % in 55 seconds + 9.02 % in 67 seconds + 9.77 % in 80 seconds +13.53 % in 92 seconds +17.29 % in 103 seconds +21.80 % in 113 seconds +26.32 % in 123 seconds +30.83 % in 133 seconds +35.34 % in 143 seconds +40.60 % in 154 seconds +45.11 % in 164 seconds +51.13 % in 174 seconds +57.14 % in 184 seconds +62.41 % in 194 seconds +68.42 % in 205 seconds +75.94 % in 216 seconds +83.46 % in 226 seconds +90.23 % in 236 seconds +97.74 % in 246 seconds + 0.75 % in 4 seconds + 3.76 % in 16 seconds + 6.02 % in 26 seconds + 7.52 % in 44 seconds + 8.27 % in 56 seconds + 9.02 % in 69 seconds + 9.77 % in 81 seconds +13.53 % in 93 seconds +17.29 % in 104 seconds +21.05 % in 114 seconds +26.32 % in 124 seconds +30.83 % in 134 seconds +35.34 % in 144 seconds +40.60 % in 155 seconds +45.11 % in 165 seconds +51.88 % in 175 seconds +57.89 % in 186 seconds +63.16 % in 196 seconds +68.42 % in 206 seconds +75.19 % in 216 seconds +82.71 % in 226 seconds +89.47 % in 236 seconds +96.99 % in 246 seconds + 0.00 % in 24 seconds + 0.00 % in 34 seconds + 0.00 % in 46 seconds + 0.01 % in 56 seconds + 0.02 % in 66 seconds + 0.02 % in 76 seconds + 0.03 % in 87 seconds + 0.04 % in 97 seconds + 0.06 % in 107 seconds + 0.07 % in 117 seconds + 0.09 % in 127 seconds + 0.10 % in 139 seconds + 0.12 % in 149 seconds + 0.15 % in 159 seconds + 0.16 % in 173 seconds + 0.17 % in 183 seconds + 0.21 % in 193 seconds + 0.24 % in 205 seconds + 0.25 % in 215 seconds + 0.26 % in 226 seconds + 0.26 % in 236 seconds + 0.28 % in 246 seconds + 0.30 % in 256 seconds + 0.31 % in 266 seconds + 0.34 % in 276 seconds + 0.35 % in 286 seconds + 0.36 % in 297 seconds + 0.39 % in 307 seconds + 0.40 % in 317 seconds + 0.43 % in 329 seconds + 0.46 % in 339 seconds + 0.47 % in 351 seconds + 0.47 % in 362 seconds + 0.48 % in 372 seconds + 0.51 % in 382 seconds + 0.52 % in 392 seconds + 0.53 % in 403 seconds + 0.56 % in 413 seconds + 0.58 % in 423 seconds + 0.59 % in 433 seconds + 0.61 % in 443 seconds + 0.64 % in 453 seconds + 0.65 % in 463 seconds + 0.67 % in 473 seconds + 0.69 % in 483 seconds + 0.69 % in 495 seconds + 0.70 % in 506 seconds + 0.72 % in 516 seconds + 0.74 % in 526 seconds + 0.75 % in 536 seconds + 0.77 % in 546 seconds + 0.79 % in 556 seconds + 0.81 % in 566 seconds + 0.83 % in 577 seconds + 0.85 % in 587 seconds + 0.88 % in 597 seconds + 0.89 % in 608 seconds + 0.90 % in 619 seconds + 0.91 % in 629 seconds + 0.93 % in 639 seconds + 0.94 % in 649 seconds + 0.96 % in 659 seconds + 0.98 % in 669 seconds + 1.00 % in 679 seconds + 1.02 % in 689 seconds + 1.04 % in 699 seconds + 1.06 % in 709 seconds + 1.08 % in 719 seconds + 1.10 % in 730 seconds + 1.10 % in 741 seconds + 1.11 % in 752 seconds + 1.13 % in 762 seconds + 1.15 % in 772 seconds + 1.16 % in 782 seconds + 1.19 % in 792 seconds + 1.20 % in 802 seconds + 1.22 % in 812 seconds + 1.24 % in 822 seconds + 1.26 % in 835 seconds + 1.28 % in 845 seconds + 1.30 % in 855 seconds + 1.31 % in 865 seconds + 1.32 % in 875 seconds + 1.34 % in 885 seconds + 1.36 % in 895 seconds + 1.38 % in 905 seconds + 1.40 % in 915 seconds + 1.41 % in 925 seconds + 1.43 % in 935 seconds + 1.45 % in 945 seconds + 1.47 % in 955 seconds + 1.49 % in 966 seconds + 1.50 % in 976 seconds + 1.51 % in 986 seconds + 1.53 % in 997 seconds + 1.55 % in 1007 seconds + 1.57 % in 1017 seconds + 1.59 % in 1028 seconds + 1.61 % in 1040 seconds + 1.62 % in 1050 seconds + 1.65 % in 1060 seconds + 1.68 % in 1070 seconds + 1.69 % in 1080 seconds + 1.70 % in 1090 seconds + 1.71 % in 1100 seconds + 1.72 % in 1110 seconds + 1.74 % in 1120 seconds + 1.76 % in 1130 seconds + 1.78 % in 1140 seconds + 1.80 % in 1151 seconds + 1.81 % in 1161 seconds + 1.83 % in 1171 seconds + 1.86 % in 1181 seconds + 1.88 % in 1191 seconds + 1.89 % in 1201 seconds + 1.91 % in 1211 seconds + 1.93 % in 1221 seconds + 1.95 % in 1232 seconds + 1.96 % in 1244 seconds + 1.97 % in 1254 seconds + 1.98 % in 1264 seconds + 2.00 % in 1274 seconds + 2.02 % in 1284 seconds + 2.03 % in 1294 seconds + 2.05 % in 1304 seconds + 2.06 % in 1314 seconds + 2.07 % in 1325 seconds + 2.08 % in 1335 seconds + 2.10 % in 1345 seconds + 2.12 % in 1356 seconds + 2.14 % in 1366 seconds + 2.15 % in 1376 seconds + 2.17 % in 1387 seconds + 2.19 % in 1397 seconds + 2.21 % in 1407 seconds + 2.24 % in 1417 seconds + 2.25 % in 1427 seconds + 2.26 % in 1437 seconds + 2.27 % in 1447 seconds + 2.29 % in 1457 seconds + 2.31 % in 1467 seconds + 2.32 % in 1478 seconds + 2.34 % in 1489 seconds + 2.37 % in 1499 seconds + 2.39 % in 1509 seconds + 2.41 % in 1519 seconds + 2.43 % in 1530 seconds + 2.43 % in 1541 seconds + 2.44 % in 1551 seconds + 2.46 % in 1561 seconds + 2.48 % in 1571 seconds + 2.50 % in 1581 seconds + 2.52 % in 1591 seconds + 2.54 % in 1601 seconds + 2.55 % in 1614 seconds + 2.57 % in 1624 seconds + 2.61 % in 1634 seconds + 2.62 % in 1644 seconds + 2.62 % in 1654 seconds + 2.64 % in 1664 seconds + 2.65 % in 1674 seconds + 2.67 % in 1684 seconds + 2.69 % in 1694 seconds + 2.71 % in 1704 seconds + 2.73 % in 1714 seconds + 2.74 % in 1724 seconds + 2.77 % in 1734 seconds + 2.79 % in 1744 seconds + 2.80 % in 1758 seconds + 2.81 % in 1769 seconds + 2.84 % in 1779 seconds + 2.86 % in 1789 seconds + 2.86 % in 1799 seconds + 2.88 % in 1809 seconds + 2.90 % in 1819 seconds + 2.91 % in 1829 seconds + 2.92 % in 1839 seconds + 2.93 % in 1849 seconds + 2.96 % in 1859 seconds + 2.97 % in 1869 seconds + 2.99 % in 1879 seconds + 3.00 % in 1890 seconds + 3.01 % in 1900 seconds + 3.03 % in 1910 seconds + 3.06 % in 1920 seconds + 3.08 % in 1930 seconds + 3.09 % in 1941 seconds + 3.11 % in 1952 seconds + 3.12 % in 1962 seconds + 3.14 % in 1973 seconds + 3.16 % in 1983 seconds + 3.17 % in 1993 seconds + 3.20 % in 2003 seconds + 3.22 % in 2013 seconds + 3.23 % in 2023 seconds + 3.25 % in 2033 seconds + 3.27 % in 2043 seconds + 3.29 % in 2053 seconds + 3.30 % in 2063 seconds + 3.32 % in 2073 seconds + 3.34 % in 2083 seconds + 3.35 % in 2093 seconds + 3.36 % in 2104 seconds + 3.38 % in 2114 seconds + 3.41 % in 2125 seconds + 3.43 % in 2136 seconds + 3.45 % in 2146 seconds + 3.46 % in 2156 seconds + 3.48 % in 2167 seconds + 3.48 % in 2179 seconds + 3.50 % in 2189 seconds + 3.52 % in 2199 seconds + 3.53 % in 2209 seconds + 3.54 % in 2219 seconds + 3.55 % in 2229 seconds + 3.56 % in 2239 seconds + 3.58 % in 2249 seconds + 3.59 % in 2259 seconds + 3.62 % in 2269 seconds + 3.64 % in 2279 seconds + 3.65 % in 2289 seconds + 3.67 % in 2300 seconds + 3.68 % in 2310 seconds + 3.70 % in 2321 seconds + 3.72 % in 2331 seconds + 3.74 % in 2341 seconds + 3.75 % in 2352 seconds + 3.77 % in 2362 seconds + 3.78 % in 2375 seconds + 3.80 % in 2385 seconds + 3.82 % in 2395 seconds + 3.84 % in 2405 seconds + 3.84 % in 2415 seconds + 3.87 % in 2425 seconds + 3.89 % in 2435 seconds + 3.90 % in 2445 seconds + 3.92 % in 2455 seconds + 3.93 % in 2465 seconds + 3.95 % in 2475 seconds + 3.97 % in 2485 seconds + 3.99 % in 2495 seconds + 4.01 % in 2506 seconds + 4.02 % in 2517 seconds + 4.03 % in 2528 seconds + 4.05 % in 2538 seconds + 4.06 % in 2548 seconds + 4.07 % in 2558 seconds + 4.08 % in 2568 seconds + 4.09 % in 2578 seconds + 4.10 % in 2588 seconds + 4.12 % in 2598 seconds + 4.14 % in 2608 seconds + 4.14 % in 2618 seconds + 4.16 % in 2628 seconds + 4.18 % in 2638 seconds + 4.20 % in 2648 seconds + 4.22 % in 2658 seconds + 4.23 % in 2668 seconds + 4.25 % in 2678 seconds + 4.26 % in 2688 seconds + 4.28 % in 2698 seconds + 4.30 % in 2708 seconds + 4.32 % in 2718 seconds + 4.34 % in 2728 seconds + 4.35 % in 2738 seconds + 4.37 % in 2748 seconds + 4.39 % in 2758 seconds + 4.41 % in 2768 seconds + 4.43 % in 2778 seconds + 4.44 % in 2788 seconds + 4.46 % in 2798 seconds + 4.48 % in 2809 seconds + 4.50 % in 2819 seconds + 4.51 % in 2829 seconds + 4.53 % in 2839 seconds + 4.55 % in 2849 seconds + 4.57 % in 2859 seconds + 4.58 % in 2869 seconds + 4.61 % 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+10.63 % in 18735 seconds +10.64 % in 18745 seconds +10.64 % in 18755 seconds +10.64 % in 18766 seconds +10.65 % in 18777 seconds +10.65 % in 18787 seconds +10.66 % in 18797 seconds +10.66 % in 18808 seconds +10.66 % in 18818 seconds +10.67 % in 18828 seconds +10.67 % in 18838 seconds +10.67 % in 18848 seconds +10.68 % in 18858 seconds +10.69 % in 18868 seconds +10.69 % in 18878 seconds +10.69 % in 18888 seconds +10.70 % in 18898 seconds +10.70 % in 18908 seconds +10.71 % in 18918 seconds +10.72 % in 18929 seconds +10.72 % in 18939 seconds +10.72 % in 18950 seconds +10.73 % in 18960 seconds +10.73 % in 18970 seconds +10.74 % in 18980 seconds +10.74 % in 18990 seconds +10.75 % in 19000 seconds +10.75 % in 19010 seconds +10.76 % in 19020 seconds +10.76 % in 19030 seconds +10.77 % in 19040 seconds +10.78 % in 19050 seconds +10.79 % in 19061 seconds +10.79 % in 19072 seconds +10.79 % in 19082 seconds +10.80 % in 19092 seconds +10.80 % in 19103 seconds +10.81 % in 19144 seconds +10.82 % in 19154 seconds +10.82 % in 19164 seconds +10.83 % in 19175 seconds +10.83 % in 19191 seconds +10.83 % in 19250 seconds + + unset COMMAND ++ qp run save_natorb ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' benzene +++ qp_run save_natorb benzene ++ unset COMMAND ++ qp set determinants n_det_max 1e8 ++ case $1 in ++ ezfio set determinants n_det_max 1e8 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e8 ++ _require_ezfio_file ++ [[ -z benzene ]] ++ [[ ! -d benzene ]] ++ _require_first_argument determinants n_det_max 1e8 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e8 ++ [[ -z n_det_max ]] ++ [[ -z 1e8 ]] ++ _ezfio_py set determinants n_det_max ++ echo 1e8 ++ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' benzene +++ qp_run fci benzene + 0.01 % in 1 seconds + 50.00 % in 1 seconds + 16.67 % in 0 seconds + 9.09 % in 0 seconds + 4.76 % in 0 seconds + 2.44 % in 1 seconds + 1.23 % in 1 seconds + 0.62 % in 1 seconds + 0.31 % in 1 seconds + 0.16 % in 1 seconds + 0.08 % in 1 seconds + 0.04 % in 1 seconds + 0.02 % in 0 seconds +15.23 % in 10 seconds + 0.01 % in 0 seconds + 7.86 % in 10 seconds + 0.00 % in 0 seconds + 3.56 % in 10 seconds + 7.64 % in 20 seconds + 0.00 % in 1 seconds + 2.02 % in 11 seconds + 4.15 % in 21 seconds + 6.40 % in 31 seconds + 8.54 % in 41 seconds +10.79 % in 51 seconds +12.90 % in 61 seconds + 0.00 % in 0 seconds + 0.75 % in 10 seconds + 1.83 % in 20 seconds + 3.07 % in 30 seconds + 4.14 % in 40 seconds + 5.24 % in 50 seconds + 6.32 % in 60 seconds + 7.50 % in 70 seconds + 8.53 % in 80 seconds + 9.60 % in 90 seconds +10.67 % in 100 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 0.00 % in 1 seconds + 0.34 % in 11 seconds + 0.82 % in 21 seconds + 1.42 % in 31 seconds + 1.99 % in 41 seconds + 2.62 % in 51 seconds + 3.12 % in 61 seconds + 3.63 % in 71 seconds + 4.19 % in 81 seconds + 4.70 % in 91 seconds + 5.22 % in 101 seconds + 5.81 % in 111 seconds + 6.28 % in 121 seconds + 6.80 % in 131 seconds + 7.29 % in 141 seconds + 7.80 % in 151 seconds + 8.28 % in 161 seconds + 8.73 % in 171 seconds + 9.14 % in 181 seconds + 9.60 % in 191 seconds + 9.99 % in 201 seconds +10.36 % in 211 seconds +10.46 % in 223 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 0.00 % in 2 seconds + 0.15 % in 12 seconds + 0.35 % in 22 seconds + 0.72 % in 32 seconds + 1.06 % in 42 seconds + 1.41 % in 52 seconds + 1.69 % in 62 seconds + 2.07 % in 72 seconds + 2.37 % in 82 seconds + 2.61 % in 92 seconds + 2.91 % in 102 seconds + 3.19 % in 112 seconds + 3.45 % in 122 seconds + 3.81 % in 132 seconds + 4.01 % in 142 seconds + 4.27 % in 152 seconds + 4.53 % in 162 seconds + 4.85 % in 172 seconds + 5.18 % in 182 seconds + 5.44 % in 192 seconds + 5.72 % in 202 seconds + 5.92 % in 212 seconds + 6.15 % in 222 seconds + 6.43 % in 232 seconds + 6.70 % in 242 seconds + 6.92 % in 253 seconds + 7.16 % in 263 seconds + 7.37 % in 273 seconds + 7.59 % in 283 seconds + 7.76 % in 293 seconds + 8.00 % in 303 seconds + 8.20 % in 313 seconds + 8.41 % in 323 seconds + 8.61 % in 333 seconds + 8.80 % in 343 seconds + 8.95 % in 353 seconds + 9.16 % in 363 seconds + 9.38 % in 373 seconds + 9.55 % in 383 seconds + 9.65 % in 393 seconds + 9.72 % in 403 seconds + 9.74 % in 413 seconds + 9.75 % in 428 seconds + 5.56 % in 1 seconds +72.22 % in 11 seconds + 5.56 % in 1 seconds +66.67 % in 11 seconds + 5.56 % in 1 seconds +66.67 % in 11 seconds + 5.56 % in 1 seconds +66.67 % in 11 seconds + 5.56 % in 1 seconds +72.22 % in 11 seconds + 5.56 % in 1 seconds +66.67 % in 11 seconds + 5.56 % in 1 seconds +72.22 % in 11 seconds + 5.56 % in 1 seconds +72.22 % in 11 seconds + 5.56 % in 1 seconds +72.22 % in 11 seconds + 5.56 % in 1 seconds +66.67 % in 11 seconds + 5.56 % in 1 seconds +66.67 % in 11 seconds + 5.56 % in 1 seconds +66.67 % in 11 seconds + 5.56 % in 1 seconds +66.67 % in 11 seconds + 0.00 % in 4 seconds + 0.01 % in 14 seconds + 0.14 % in 24 seconds + 0.28 % in 34 seconds + 0.50 % in 50 seconds + 0.74 % in 60 seconds + 0.96 % in 70 seconds + 1.08 % in 80 seconds + 1.28 % in 90 seconds + 1.48 % in 100 seconds + 1.69 % in 110 seconds + 1.84 % in 120 seconds + 2.01 % in 130 seconds + 2.21 % in 140 seconds + 2.32 % in 150 seconds + 2.50 % in 160 seconds + 2.59 % in 170 seconds + 2.83 % in 180 seconds + 2.93 % in 190 seconds + 3.08 % in 200 seconds + 3.22 % in 210 seconds + 3.42 % in 220 seconds + 3.56 % in 230 seconds + 3.73 % in 240 seconds + 3.78 % in 250 seconds + 3.90 % in 260 seconds + 4.05 % in 270 seconds + 4.17 % in 280 seconds + 4.37 % in 290 seconds + 4.57 % in 300 seconds + 4.74 % in 311 seconds + 4.85 % in 321 seconds + 5.01 % in 331 seconds + 5.19 % in 342 seconds + 5.37 % in 352 seconds + 5.48 % in 362 seconds + 5.58 % in 372 seconds + 5.68 % in 382 seconds + 5.82 % in 392 seconds + 5.98 % in 402 seconds + 6.14 % in 412 seconds + 6.25 % in 422 seconds + 6.40 % in 432 seconds + 6.46 % in 442 seconds + 6.56 % in 452 seconds + 6.66 % in 462 seconds + 6.80 % in 472 seconds + 6.90 % in 482 seconds + 7.01 % in 492 seconds + 7.08 % in 502 seconds + 7.18 % in 512 seconds + 7.32 % in 522 seconds + 7.40 % in 533 seconds + 7.53 % in 543 seconds + 7.63 % in 553 seconds + 7.73 % in 564 seconds + 7.82 % in 574 seconds + 7.91 % in 584 seconds + 8.03 % in 594 seconds + 8.12 % in 604 seconds + 8.22 % in 614 seconds + 8.35 % in 624 seconds + 8.45 % in 634 seconds + 8.49 % in 645 seconds + 8.55 % in 655 seconds + 8.58 % in 667 seconds + 8.61 % in 679 seconds + 8.64 % in 689 seconds + 8.65 % in 723 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +47.06 % in 22 seconds +85.29 % in 32 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +50.00 % in 22 seconds +88.24 % in 32 seconds + 2.94 % in 2 seconds +14.71 % in 12 seconds +50.00 % in 22 seconds +88.24 % in 32 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +47.06 % in 22 seconds +85.29 % in 32 seconds + 2.94 % in 1 seconds +11.76 % in 11 seconds +47.06 % in 21 seconds +85.29 % in 31 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +47.06 % in 22 seconds +85.29 % in 32 seconds + 2.94 % in 1 seconds +11.76 % in 11 seconds +47.06 % in 21 seconds +85.29 % in 31 seconds + 2.94 % in 2 seconds +14.71 % in 12 seconds +50.00 % in 22 seconds +88.24 % in 32 seconds + 2.94 % in 1 seconds +11.76 % in 11 seconds +47.06 % in 21 seconds +85.29 % in 31 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +47.06 % in 22 seconds +85.29 % in 32 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +47.06 % in 22 seconds +85.29 % in 32 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +47.06 % in 22 seconds +88.24 % in 32 seconds + 0.00 % in 9 seconds + 0.01 % in 20 seconds + 0.04 % in 30 seconds + 0.14 % in 40 seconds + 0.26 % in 50 seconds + 0.29 % in 64 seconds + 0.48 % in 74 seconds + 0.51 % in 84 seconds + 0.52 % in 94 seconds + 0.63 % in 104 seconds + 0.79 % in 114 seconds + 0.86 % in 124 seconds + 0.91 % in 134 seconds + 1.13 % in 144 seconds + 1.22 % in 155 seconds + 1.24 % in 165 seconds + 1.33 % in 175 seconds + 1.47 % in 185 seconds + 1.56 % in 195 seconds + 1.60 % in 205 seconds + 1.74 % in 215 seconds + 1.86 % in 225 seconds + 1.91 % in 235 seconds + 1.95 % in 245 seconds + 2.14 % in 257 seconds + 2.18 % in 269 seconds + 2.28 % in 279 seconds + 2.40 % in 289 seconds + 2.47 % in 299 seconds + 2.52 % in 309 seconds + 2.58 % in 319 seconds + 2.73 % in 329 seconds + 2.77 % in 339 seconds + 2.81 % in 349 seconds + 2.92 % in 359 seconds + 2.98 % in 369 seconds + 3.03 % in 379 seconds + 3.10 % in 389 seconds + 3.20 % in 399 seconds + 3.28 % in 410 seconds + 3.34 % in 420 seconds + 3.43 % in 430 seconds + 3.50 % in 440 seconds + 3.57 % in 450 seconds + 3.66 % in 461 seconds + 3.72 % in 471 seconds + 3.79 % in 481 seconds + 3.87 % in 492 seconds + 3.95 % in 502 seconds + 4.03 % in 512 seconds + 4.08 % in 522 seconds + 4.13 % in 532 seconds + 4.20 % in 542 seconds + 4.27 % in 552 seconds + 4.38 % in 562 seconds + 4.45 % in 572 seconds + 4.54 % in 582 seconds + 4.65 % in 593 seconds + 4.72 % in 603 seconds + 4.81 % in 613 seconds + 4.88 % in 625 seconds + 4.96 % in 635 seconds + 5.05 % in 646 seconds + 5.12 % in 656 seconds + 5.14 % in 667 seconds + 5.21 % in 677 seconds + 5.27 % in 687 seconds + 5.32 % in 698 seconds + 5.36 % in 708 seconds + 5.42 % in 719 seconds + 5.47 % in 729 seconds + 5.53 % in 739 seconds + 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in 35 seconds +29.85 % in 45 seconds +44.78 % in 55 seconds +62.69 % in 65 seconds +77.61 % in 75 seconds +95.52 % in 85 seconds + 1.49 % in 4 seconds + 4.48 % in 15 seconds + 7.46 % in 26 seconds +17.91 % in 36 seconds +31.34 % in 46 seconds +47.76 % in 56 seconds +64.18 % in 66 seconds +80.60 % in 76 seconds +97.01 % in 86 seconds + 1.49 % in 3 seconds + 4.48 % in 14 seconds + 7.46 % in 25 seconds +17.91 % in 35 seconds +29.85 % in 45 seconds +47.76 % in 55 seconds +64.18 % in 65 seconds +80.60 % in 75 seconds +97.01 % in 85 seconds + 1.49 % in 3 seconds + 4.48 % in 14 seconds + 7.46 % in 25 seconds +17.91 % in 35 seconds +32.84 % in 46 seconds +50.75 % in 56 seconds +67.16 % in 66 seconds +83.58 % in 76 seconds + 1.49 % in 3 seconds + 4.48 % in 14 seconds + 7.46 % in 26 seconds +17.91 % in 36 seconds +29.85 % in 46 seconds +47.76 % in 56 seconds +64.18 % in 66 seconds +80.60 % in 76 seconds +95.52 % in 86 seconds + 1.49 % in 3 seconds + 4.48 % in 14 seconds + 7.46 % in 24 seconds 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benzene + + +Task server running : tcp://172.28.1.41:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001232 s ] [ CPU TIME: 0.056014 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.020348 s ] [ CPU TIME: 0.057020 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023114 s ] [ CPU TIME: 0.057865 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.026793 s ] [ CPU TIME: 0.058756 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.027416 s ] [ CPU TIME: 0.059198 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.148965 s ] [ CPU TIME: 1.486439 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019501 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.156462 s ] [ CPU TIME: 1.842340 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.163534 s ] [ CPU TIME: 2.226218 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.168165 s ] [ CPU TIME: 2.522617 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.173999 s ] [ CPU TIME: 2.915185 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.181869 s ] [ CPU TIME: 3.465447 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.184716 s ] [ CPU TIME: 3.664776 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.187771 s ] [ CPU TIME: 3.878472 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.190724 s ] [ CPU TIME: 4.085193 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.736881 0.000000 +C 6.000000 -0.638158 0.368441 0.000000 +C 6.000000 -0.638158 -0.368441 0.000000 +C 6.000000 0.000000 -0.736881 0.000000 +C 6.000000 0.638158 -0.368441 0.000000 +C 6.000000 0.638158 0.368441 0.000000 +H 1.000000 -1.133348 0.654339 0.000000 +H 1.000000 -1.133348 -0.654339 0.000000 +H 1.000000 0.000000 -1.308677 0.000000 +H 1.000000 1.133348 -0.654339 0.000000 +H 1.000000 1.133348 0.654339 0.000000 +H 1.000000 0.000000 1.308677 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.203710 s ] [ CPU TIME: 5.017125 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021164 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.234911 s ] [ CPU TIME: 7.248191 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022667 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.237635 s ] [ CPU TIME: 7.442749 s ] <<<<< .. + +* mo_num 264 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.360549 s ] [ CPU TIME: 16.136818 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.361342 s ] [ CPU TIME: 16.192944 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.362126 s ] [ CPU TIME: 16.248123 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.378755 s ] [ CPU TIME: 17.408285 s ] <<<<< .. + + AO map initialized : 1019283825 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.047382 GB ] [ VIRT MEM : 5.079540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.397491 s ] [ CPU TIME: 18.716187 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.047382 GB ] [ VIRT MEM : 5.079540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.398488 s ] [ CPU TIME: 18.785943 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 6155.62860298157 MB + Number of AO integrals : 516392532 + cpu time : 8753.35238400000 s + wall time : 130.420612096786 s ( x 67.1163265013972 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 5.422318 GB ] [ VIRT MEM : 11.677208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.838461 s ] [ CPU TIME: 8916.998046 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 5.428787 GB ] [ VIRT MEM : 11.695393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.857174 s ] [ CPU TIME: 8918.339609 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.428787 GB ] [ VIRT MEM : 11.695393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.857693 s ] [ CPU TIME: 8918.377234 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 5.435802 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.485287 s ] [ CPU TIME: 8949.740552 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.435802 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.485654 s ] [ CPU TIME: 8949.767654 s ] <<<<< .. + +* Nuclear repulsion energy 385.2770194060182 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 5.439949 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.537662 s ] [ CPU TIME: 9097.137614 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.440163 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.546399 s ] [ CPU TIME: 9097.764972 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.553152 s ] [ CPU TIME: 9098.249775 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.553957 s ] [ CPU TIME: 9098.307433 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.554754 s ] [ CPU TIME: 9098.364000 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.720520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.555162 s ] [ CPU TIME: 9098.393786 s ] <<<<< .. + + Energy of the guess = -135.486896379862 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -201.3656437466 -65.8787473667 2.0191165594 0.0000000000 1 + 2 -210.7735740142 -9.4079302676 2.1117475229 0.5000000000 0 + 3 -216.8879894253 -6.1144154111 0.3336950498 0.2500000000 1 + 4 -217.2344841672 -0.3464947419 0.1336559630 0.1250000000 0 + 5 -217.2896592658 -0.0551750986 0.0638718536 0.0625000000 1 + 6 -217.3006920855 -0.0110328197 0.0351021211 0.0312500000 0 diff --git a/benzene/cc-pvtz/benzene.xyz b/benzene/cc-pvtz/benzene.xyz new file mode 100644 index 0000000..08d5f47 --- /dev/null +++ b/benzene/cc-pvtz/benzene.xyz @@ -0,0 +1,14 @@ +12 + +C 0.00000000 1.39250319 0.00000000 +C -1.20594314 0.69625160 0.00000000 +C -1.20594314 -0.69625160 0.00000000 +C 0.00000000 -1.39250319 0.00000000 +C 1.20594314 -0.69625160 0.00000000 +C 1.20594314 0.69625160 0.00000000 +H -2.14171677 1.23652075 0.00000000 +H -2.14171677 -1.23652075 0.00000000 +H 0.00000000 -2.47304151 0.00000000 +H 2.14171677 -1.23652075 0.00000000 +H 2.14171677 1.23652075 0.00000000 +H 0.00000000 2.47304151 0.00000000 diff --git a/benzene/cc-pvtz/run_fci.sh b/benzene/cc-pvtz/run_fci.sh new file mode 100644 index 0000000..4df0dd8 --- /dev/null +++ b/benzene/cc-pvtz/run_fci.sh @@ -0,0 +1,22 @@ +#!/bin/bash -x +#SBATCH -N 1 # 1 noeud +#SBATCH -n 1 # 1 processus +#SBATCH -c 36 # 36 coeurs + +INPUT=$1 +source ~/tmpdir/qp2/quantum_package.rc + +set -e +qp set_file $INPUT +qp set determinants n_states 1 +qp set determinants read_wf True +qp set determinants s2_eig False +qp set determinants n_det_max 1e7 +qp run scf > ${INPUT}.scf.out +qp set_frozen_core > ${INPUT}.fc.out +qp run fci > ${INPUT}.fci.out || : +qp run save_natorb > ${INPUT}.natorb.out +qp set determinants n_det_max 1e8 +qp run fci > ${INPUT}.nofci.out + + diff --git a/benzene/cc-pvtz/slurm-486690.out b/benzene/cc-pvtz/slurm-486690.out new file mode 100644 index 0000000..c76a58e --- /dev/null +++ b/benzene/cc-pvtz/slurm-486690.out @@ -0,0 +1,270 @@ ++ INPUT=benzene ++ source /users/p18005/loos/tmpdir/qp2/quantum_package.rc +++ QP_ROOT=/NOT/FOUND +++ case "$(ps -p $$ -ocomm=)" in ++++ ps -p 51535 -ocomm= ++++ dirname '/users/p18005/loos/tmpdir/qp2/quantum_package.rc[0]' +++ QP_ROOT=/users/p18005/loos/tmpdir/qp2 ++++ cd /users/p18005/loos/tmpdir/qp2 ++++ pwd -P +++ export QP_ROOT=/tmpdir/loos/qp2 +++ QP_ROOT=/tmpdir/loos/qp2 +++ WD=/users/p18005/loos/tmpdir/Ec/benzene/cc-pvtz +++ cd /tmpdir/loos/qp2/etc +++ for SCRIPT in '*.rc' +++ source 00.qp_root.rc ++++ export QP_ROOT=/tmpdir/loos/qp2 ++++ QP_ROOT=/tmpdir/loos/qp2 +++ for SCRIPT in '*.rc' +++ source autocomplete.rc +++++ ps -p 51535 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ for SCRIPT in '*.rc' +++ source configure.rc ++++ source /tmpdir/loos/qp2/etc/autocomplete.rc ++++++ ps -p 51535 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ complete -F _configure_Complete configure +++ for SCRIPT in '*.rc' +++ source ezfio.rc ++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio ++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio ++++ source /tmpdir/loos/qp2/etc/autocomplete.rc ++++++ ps -p 51535 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh +++ for SCRIPT in '*.rc' +++ source irpf90.rc ++++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 ++++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 ++++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ source /tmpdir/loos/qp2/etc/autocomplete.rc ++++++ ps -p 51535 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/loos/qp2/external/irpf90-v1.7.6/irpman-completions.bash +++ for SCRIPT in '*.rc' +++ source libraries.rc ++++ QP_LIB= +++ for SCRIPT in '*.rc' +++ source local.rc +++ for SCRIPT in '*.rc' +++ source ninja.rc ++++ export NINJA=/tmpdir/loos/qp2/bin/ninja ++++ NINJA=/tmpdir/loos/qp2/bin/ninja +++ for SCRIPT in '*.rc' +++ source ocaml.rc ++++ [[ -z /tmpdir/loos/qp2/external/opam ]] ++++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh +++ for SCRIPT in '*.rc' +++ source paths.rc ++++ QP_PYTHON= ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ezfio.rc +++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ source /tmpdir/loos/qp2/etc/autocomplete.rc +++++++ ps -p 51535 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source irpf90.rc +++++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 +++++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 +++++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ source /tmpdir/loos/qp2/etc/autocomplete.rc +++++++ ps -p 51535 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/loos/qp2/external/irpf90-v1.7.6/irpman-completions.bash ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ninja.rc +++++ export NINJA=/tmpdir/loos/qp2/bin/ninja +++++ NINJA=/tmpdir/loos/qp2/bin/ninja ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ocaml.rc +++++ [[ -z /tmpdir/loos/qp2/external/opam ]] +++++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile +++++ qp_prepend_export PYTHONPATH /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile +++++ eval 'value_1=${PYTHONPATH}' ++++++ value_1=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: +++++ [[ -z /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ]] +++++ echo /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ++++ export PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ++++ PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: +++++ qp_prepend_export PATH :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml +++++ eval 'value_1=${PATH}' ++++++ value_1=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ [[ -z /tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ]] +++++ echo :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ export PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/loos/qp2/lib +++++ eval 'value_1=${LD_LIBRARY_PATH}' ++++++ value_1=/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib +++++ [[ -z /tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ]] +++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ++++ export LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ++++ LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib +++++ qp_prepend_export LIBRARY_PATH /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64 +++++ eval 'value_1=${LIBRARY_PATH}' ++++++ value_1=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ [[ -z /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]] +++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ export LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/loos/qp2/include +++++ eval 'value_1=${C_INCLUDE_PATH}' ++++++ value_1=/tmpdir/loos/qp2/include: +++++ [[ -z /tmpdir/loos/qp2/include: ]] +++++ echo /tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: ++++ export C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: ++++ C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: +++ for SCRIPT in '*.rc' +++ source qp.rc +++++ ps -p 51535 -ocomm= ++++ [[ slurm_script == \z\s\h ]] ++++ source /tmpdir/loos/qp2/etc/ezfio.rc +++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ source /tmpdir/loos/qp2/etc/autocomplete.rc +++++++ ps -p 51535 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh ++++ complete -F _qp_Complete qp +++ cd /users/p18005/loos/tmpdir/Ec/benzene/cc-pvtz +++ [[ -z /tmpdir/loos/qp2 ]] ++ set -e ++ qp set_file benzene ++ case $1 in ++ [[ -d benzene ]] ++ ezfio set_file benzene ++ case $1 in ++ shift ++ _ezfio_set_file benzene ++ _require_first_argument benzene ++ [[ -z benzene ]] ++ return 0 ++ [[ ! -d benzene ]] ++ export EZFIO_FILE=benzene ++ EZFIO_FILE=benzene ++ _ezfio_info 'Set file benzene' ++ : ++ return 0 ++ qp set determinants n_states 1 ++ case $1 in ++ ezfio set determinants n_states 1 ++ case $1 in ++ shift ++ _ezfio_set determinants n_states 1 ++ _require_ezfio_file ++ [[ -z benzene ]] ++ [[ ! -d benzene ]] ++ _require_first_argument determinants n_states 1 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_states 1 ++ [[ -z n_states ]] ++ [[ -z 1 ]] ++ echo 1 ++ _ezfio_py set determinants n_states ++ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants n_states ++ return 0 ++ qp set determinants read_wf True ++ case $1 in ++ ezfio set determinants read_wf True ++ case $1 in ++ shift ++ _ezfio_set determinants read_wf True ++ _require_ezfio_file ++ [[ -z benzene ]] ++ [[ ! -d benzene ]] ++ _require_first_argument determinants read_wf True ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants read_wf True ++ [[ -z read_wf ]] ++ [[ -z True ]] ++ _ezfio_py set determinants read_wf ++ echo True ++ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants read_wf ++ return 0 ++ qp set determinants s2_eig False ++ case $1 in ++ ezfio set determinants s2_eig False ++ case $1 in ++ shift ++ _ezfio_set determinants s2_eig False ++ _require_ezfio_file ++ [[ -z benzene ]] ++ [[ ! -d benzene ]] ++ _require_first_argument determinants s2_eig False ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants s2_eig False ++ [[ -z s2_eig ]] ++ [[ -z False ]] ++ _ezfio_py set determinants s2_eig ++ echo False ++ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig ++ return 0 ++ qp set determinants n_det_max 1e7 ++ case $1 in ++ ezfio set determinants n_det_max 1e7 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e7 ++ _require_ezfio_file ++ [[ -z benzene ]] ++ [[ ! -d benzene ]] ++ _require_first_argument determinants n_det_max 1e7 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e7 ++ [[ -z n_det_max ]] ++ [[ -z 1e7 ]] ++ echo 1e7 ++ _ezfio_py set determinants n_det_max ++ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run scf ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' benzene +++ qp_run scf benzene + 0.00 % in 4 seconds +22.52 % in 14 seconds +33.67 % in 24 seconds +39.80 % in 34 seconds +47.55 % in 44 seconds +54.91 % in 54 seconds +61.82 % in 64 seconds +68.51 % in 74 seconds +74.51 % in 84 seconds +80.43 % in 94 seconds +86.19 % in 104 seconds +90.93 % in 114 seconds +96.81 % in 124 seconds + \ No newline at end of file diff --git a/furan/cc-pvdz/furan.fc.out b/furan/cc-pvdz/furan.fc.out new file mode 100644 index 0000000..3da87f3 --- /dev/null +++ b/furan/cc-pvdz/furan.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4, 5) +Inactive +Active : (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) +Virtual +Deleted diff --git a/furan/cc-pvdz/furan.fci.out b/furan/cc-pvdz/furan.fci.out new file mode 100644 index 0000000..5f8f53e --- /dev/null +++ b/furan/cc-pvdz/furan.fci.out @@ -0,0 +1,4384 @@ +Date: 16/10/2020 10:01:35 +=============== +Quantum Package +=============== + +Git Commit: Fixed NaN bug in DIIS +Git Date : Wed Sep 2 18:48:45 2020 +0200 +Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 +EZFIO Dir : furan + + +Task server running : tcp://172.28.1.54:41279 +* mo_num 90 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046396 s ] [ CPU TIME: 2.533755 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049478 s ] [ CPU TIME: 2.694621 s ] <<<<< .. + +* N_int 2 + MO map initialized: 8386560 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057629 s ] [ CPU TIME: 3.119681 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061445 s ] [ CPU TIME: 3.322294 s ] <<<<< .. + + AO map initialized : 10399080 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070671 s ] [ CPU TIME: 3.807708 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.074143 s ] [ CPU TIME: 4.021755 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019794 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.079006 s ] [ CPU TIME: 4.304228 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019836 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083030 s ] [ CPU TIME: 4.540795 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020023 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087371 s ] [ CPU TIME: 4.822811 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020023 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088901 s ] [ CPU TIME: 4.924692 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020737 GB ] [ VIRT MEM : 5.054878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.172130 s ] [ CPU TIME: 8.884574 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021389 GB ] [ VIRT MEM : 5.054878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.175056 s ] [ CPU TIME: 8.897497 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021698 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.180757 s ] [ CPU TIME: 8.942995 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021709 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.230263 s ] [ CPU TIME: 12.286288 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 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 64.4195499420166 MB + Number of AO integrals : 5464954 + cpu time : 227.329645000000 s + wall time : 3.61722397804260 s ( x 62.8464386999379 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.096664 GB ] [ VIRT MEM : 5.199654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.742050 s ] [ CPU TIME: 232.589230 s ] <<<<< .. + + Buffers : 25.31765 MB / core + 6.315790 % in 3.33726215362549 s 85.1023788452148 MB + Molecular integrals provided: + Size of MO map 85.5114669799805 MB + Number of MO integrals: 4395879 + cpu time : 273.937620000000 s + wall time : 4.11823511123657 s ( x 66.5182080674713 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.604668 GB ] [ VIRT MEM : 5.777901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.827677 s ] [ CPU TIME: 506.407265 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.604668 GB ] [ VIRT MEM : 5.777901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.829739 s ] [ CPU TIME: 506.551797 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.605392 GB ] [ VIRT MEM : 5.781811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.852979 s ] [ CPU TIME: 508.176125 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.605392 GB ] [ VIRT MEM : 5.781811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.853785 s ] [ CPU TIME: 508.233085 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.608410 GB ] [ VIRT MEM : 5.781811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.870163 s ] [ CPU TIME: 509.381789 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.608543 GB ] [ VIRT MEM : 5.781811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.917342 s ] [ CPU TIME: 512.658252 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.608543 GB ] [ VIRT MEM : 5.781811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.918167 s ] [ CPU TIME: 512.716605 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.608543 GB ] [ VIRT MEM : 5.784798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.919298 s ] [ CPU TIME: 512.796015 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.620758 GB ] [ VIRT MEM : 5.808258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.921930 s ] [ CPU TIME: 512.976236 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.620758 GB ] [ VIRT MEM : 5.808258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.922723 s ] [ CPU TIME: 513.031559 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.620758 GB ] [ VIRT MEM : 5.808258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.925356 s ] [ CPU TIME: 513.215645 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.620758 GB ] [ VIRT MEM : 5.808258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.926147 s ] [ CPU TIME: 513.271522 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.214436 GB ] [ VIRT MEM : 7.694130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.343043 s ] [ CPU TIME: 539.713417 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.214436 GB ] [ VIRT MEM : 7.694130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.386189 s ] [ CPU TIME: 540.446268 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.217953 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.416872 s ] [ CPU TIME: 541.589383 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.217953 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.418316 s ] [ CPU TIME: 541.689713 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.218349 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.425463 s ] [ CPU TIME: 542.158932 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.218517 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.437784 s ] [ CPU TIME: 543.019882 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.218517 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.443799 s ] [ CPU TIME: 543.443078 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.218517 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.444614 s ] [ CPU TIME: 543.500570 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.218517 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.445916 s ] [ CPU TIME: 543.591837 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.218517 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.447344 s ] [ CPU TIME: 543.692078 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.218517 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.447702 s ] [ CPU TIME: 543.717618 s ] <<<<< .. + +* Nuclear repulsion energy 161.1082297787890 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.218517 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.448928 s ] [ CPU TIME: 543.803388 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.224144 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.458183 s ] [ CPU TIME: 544.455740 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.224144 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.459002 s ] [ CPU TIME: 544.513487 s ] <<<<< .. + +* Target maximum memory (GB) 170 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.224144 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.461265 s ] [ CPU TIME: 544.671977 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.224537 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.486300 s ] [ CPU TIME: 546.414727 s ] <<<<< .. + +* Energy of state 1 -228.6433125728248 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.224770 GB ] [ VIRT MEM : 7.765099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.716091 s ] [ CPU TIME: 562.692261 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.224770 GB ] [ VIRT MEM : 7.765099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.717024 s ] [ CPU TIME: 562.759078 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.224770 GB ] [ VIRT MEM : 7.768085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.718022 s ] [ CPU TIME: 562.830439 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.224770 GB ] [ VIRT MEM : 7.768085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.718404 s ] [ CPU TIME: 562.858013 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.224770 GB ] [ VIRT MEM : 7.768085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.718783 s ] [ CPU TIME: 562.885290 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6433125728248 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* 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 inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.227818 GB ] [ VIRT MEM : 7.778812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.745899 s ] [ CPU TIME: 564.215118 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.227852 GB ] [ VIRT MEM : 7.778816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.170581 s ] [ CPU TIME: 577.288330 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.227852 GB ] [ VIRT MEM : 7.778816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.176311 s ] [ CPU TIME: 577.677445 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.227909 GB ] [ VIRT MEM : 7.778820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.238616 s ] [ CPU TIME: 582.031908 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1242659348928162E-11 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.64331257 +# PT2 -0.87322740 0.00000000 +# rPT2 -0.61753541 0.00000000 +# +# E+PT2 -229.51653998 0.00000000 +# E+rPT2 -229.26084799 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -228.643312572825 + Variance = 2.47476490306156 + PT norm = 0.643468997752667 + PT2 = -0.873227403032028 + rPT2 = -0.617535413290740 + E+PT2 = -229.516539975857 +/- 0.000000000000000E+000 + E+rPT2 = -229.260847986115 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.227909 GB ] [ VIRT MEM : 7.778820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.240746 s ] [ CPU TIME: 582.182774 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 = 161.108229778789 + Ven = -857.667333228470 + Vee = 239.450131422342 + Vecp = 0.000000000000000E+000 + T = 228.465659454514 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.228508 GB ] [ VIRT MEM : 7.778820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.289990 s ] [ CPU TIME: 585.664068 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.228508 GB ] [ VIRT MEM : 7.778820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.312881 s ] [ CPU TIME: 587.278178 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.228508 GB ] [ VIRT MEM : 7.778820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.316611 s ] [ CPU TIME: 587.535724 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.228745 GB ] [ VIRT MEM : 7.778820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.341428 s ] [ CPU TIME: 589.275913 s ] <<<<< .. + +* Energy of state 1 -228.6640226966189 +* S^2 of state 1 0.1438041501501605E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.228909 GB ] [ VIRT MEM : 7.778820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.851850 s ] [ CPU TIME: 606.331880 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.228909 GB ] [ VIRT MEM : 7.778820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.852236 s ] [ CPU TIME: 606.359852 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6640226966189 + +.. >>>>> [ RES MEM : 1.232933 GB ] [ VIRT MEM : 7.781807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.858753 s ] [ CPU TIME: 606.820812 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.232933 GB ] [ VIRT MEM : 7.781807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.859175 s ] [ CPU TIME: 606.850795 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4436166398227215E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -229.4889993410 0.00 2.4399929236 0.3526309778 0.2799 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.235489 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.157316 s ] [ CPU TIME: 621.640012 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.235489 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.157702 s ] [ CPU TIME: 621.667851 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3284113716208872E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.66402270 +# PT2 -0.82497664 0.00000000 +# rPT2 -0.60990518 0.00000000 +# +# E+PT2 -229.48899934 0.00000000 +# E+rPT2 -229.27392788 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 1.438041501501605E-002 + E = -228.664022696619 + Variance = 2.43999292363844 + PT norm = 0.593827397354118 + PT2 = -0.824976644404597 + rPT2 = -0.609905183242875 + E+PT2 = -229.488999341024 +/- 0.000000000000000E+000 + E+rPT2 = -229.273927879862 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.620221939194 + Vee = 239.372185641437 + Vecp = 0.000000000000000E+000 + T = 228.475783822349 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6175 -230.31943961 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.235626 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.240101 s ] [ CPU TIME: 627.434151 s ] <<<<< .. + +* Energy of state 1 -228.6741277005544 +* S^2 of state 1 0.2060221067056002E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 8 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.235798 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.303686 s ] [ CPU TIME: 631.933336 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.235798 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.304059 s ] [ CPU TIME: 631.960366 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6741277005544 + +.. >>>>> [ RES MEM : 1.235798 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.307648 s ] [ CPU TIME: 632.217708 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.235798 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.308041 s ] [ CPU TIME: 632.246022 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4490318521857261E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -229.4779239692 0.00 2.4203333510 0.3296922010 0.2827 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.236248 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.640811 s ] [ CPU TIME: 649.847381 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.236248 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.641252 s ] [ CPU TIME: 649.878598 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4850384268565890E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.67412770 +# PT2 -0.80379627 0.00000000 +# rPT2 -0.60449799 0.00000000 +# +# E+PT2 -229.47792397 0.00000000 +# E+rPT2 -229.27862569 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 2.060221067056002E-002 + E = -228.674127700554 + Variance = 2.42033335096118 + PT norm = 0.574188297495055 + PT2 = -0.803796268619258 + rPT2 = -0.604497994367935 + E+PT2 = -229.477923969174 +/- 0.000000000000000E+000 + E+rPT2 = -229.278625694922 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.587162696356 + Vee = 239.327858387762 + Vecp = 0.000000000000000E+000 + T = 228.476946829250 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6099 -229.80381907 + -0.6175 -230.11791340 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.236290 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.823371 s ] [ CPU TIME: 662.750537 s ] <<<<< .. + +* Energy of state 1 -228.6830281107570 +* S^2 of state 1 0.1490054075181730E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 12 +* Number of unique alpha determinants 12 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.236389 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.908334 s ] [ CPU TIME: 668.752813 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.236389 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.908726 s ] [ CPU TIME: 668.780907 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6830281107570 + +.. >>>>> [ RES MEM : 1.236389 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.912515 s ] [ CPU TIME: 669.048918 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.236389 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.912915 s ] [ CPU TIME: 669.077423 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4598622769117355E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -229.4691103550 0.00 2.4000559708 0.3153312086 0.3240 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.236607 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.252645 s ] [ CPU TIME: 686.060732 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.236607 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.253051 s ] [ CPU TIME: 686.087766 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6231391782173218E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.68302811 +# PT2 -0.78608224 0.00000000 +# rPT2 -0.59763065 0.00000000 +# +# E+PT2 -229.46911035 0.00000000 +# E+rPT2 -229.28065876 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.490054075181730E-002 + E = -228.683028110757 + Variance = 2.40005597076760 + PT norm = 0.561543594588488 + PT2 = -0.786082244208271 + rPT2 = -0.597630649265133 + E+PT2 = -229.469110354965 +/- 0.000000000000000E+000 + E+rPT2 = -229.280658760022 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.648308308480 + Vee = 239.351877836567 + Vecp = 0.000000000000000E+000 + T = 228.505172582367 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6045 -229.45758623 + -0.6099 -229.60222369 + -0.6175 -229.87836237 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.237316 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.315223 s ] [ CPU TIME: 690.239151 s ] <<<<< .. + +* Energy of state 1 -228.6929788021972 +* S^2 of state 1 0.8282589855615724E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 21 +* Number of unique alpha determinants 21 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.237370 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.394035 s ] [ CPU TIME: 695.749212 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.237370 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.394418 s ] [ CPU TIME: 695.777136 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6929788021972 + +.. >>>>> [ RES MEM : 1.237370 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.398134 s ] [ CPU TIME: 696.043357 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.237370 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.398513 s ] [ CPU TIME: 696.070984 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4815231263637543E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -229.4602903899 0.00 2.3699649696 0.3018939679 0.4318 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.238277 GB ] [ VIRT MEM : 7.784218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.848662 s ] [ CPU TIME: 720.736856 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.238277 GB ] [ VIRT MEM : 7.784218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.849059 s ] [ CPU TIME: 720.762238 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7771918248386123E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.69297880 +# PT2 -0.76731159 0.00000000 +# rPT2 -0.58938101 0.00000000 +# +# E+PT2 -229.46029039 0.00000000 +# E+rPT2 -229.28235982 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 8.282589855615724E-003 + E = -228.692978802197 + Variance = 2.36996496960817 + PT norm = 0.549448785484845 + PT2 = -0.767311587735775 + rPT2 = -0.589381014638774 + E+PT2 = -229.460290389933 +/- 0.000000000000000E+000 + E+rPT2 = -229.282359816836 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.707298816785 + Vee = 239.369493882070 + Vecp = 0.000000000000000E+000 + T = 228.536596353729 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5976 -229.40388891 + -0.6045 -229.42724943 + -0.6099 -229.51113623 + -0.6175 -229.70911289 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.238953 GB ] [ VIRT MEM : 7.796101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.912167 s ] [ CPU TIME: 725.138200 s ] <<<<< .. + +* Energy of state 1 -228.7057098067415 +* S^2 of state 1 0.7085832769650997E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 38 +* Number of unique alpha determinants 39 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.239117 GB ] [ VIRT MEM : 7.796101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.046198 s ] [ CPU TIME: 734.467647 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.239117 GB ] [ VIRT MEM : 7.796101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.046583 s ] [ CPU TIME: 734.495330 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7057098067415 + +.. >>>>> [ RES MEM : 1.239117 GB ] [ VIRT MEM : 7.796101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.050622 s ] [ CPU TIME: 734.780855 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.239117 GB ] [ VIRT MEM : 7.796101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.051015 s ] [ CPU TIME: 734.808703 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5248448252677918E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 78 -229.4500873911 0.00 2.3349998431 0.2871460978 0.6611 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.239735 GB ] [ VIRT MEM : 7.796101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.779944 s ] [ CPU TIME: 781.368123 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.239735 GB ] [ VIRT MEM : 7.796101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.780300 s ] [ CPU TIME: 781.394553 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9738709959689316E-01 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.70570981 +# PT2 -0.74437758 0.00000000 +# rPT2 -0.57831631 0.00000000 +# +# E+PT2 -229.45008739 0.00000000 +# E+rPT2 -229.28402612 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 7.085832769650997E-003 + E = -228.705709806742 + Variance = 2.33499984307771 + PT norm = 0.535860147582665 + PT2 = -0.744377584374361 + rPT2 = -0.578316312084198 + E+PT2 = -229.450087391116 +/- 0.000000000000000E+000 + E+rPT2 = -229.284026118826 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.690653301776 + Vee = 239.334526724446 + Vecp = 0.000000000000000E+000 + T = 228.542186991799 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5894 -229.37111835 + -0.5976 -229.38416786 + -0.6045 -229.40160805 + -0.6099 -229.45341396 + -0.6175 -229.58741352 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.240879 GB ] [ VIRT MEM : 7.796169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.948389 s ] [ CPU TIME: 793.294048 s ] <<<<< .. + +* Energy of state 1 -228.7226598661935 +* S^2 of state 1 0.1746196143257961E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 65 +* Number of unique alpha determinants 65 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.240932 GB ] [ VIRT MEM : 7.796169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.998080 s ] [ CPU TIME: 796.721429 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.240932 GB ] [ VIRT MEM : 7.796169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.998467 s ] [ CPU TIME: 796.749562 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7226598661935 + +.. >>>>> [ RES MEM : 1.240932 GB ] [ VIRT MEM : 7.796169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.002508 s ] [ CPU TIME: 797.039229 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.240932 GB ] [ VIRT MEM : 7.796169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.002900 s ] [ CPU TIME: 797.067414 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6114882230758667E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 151 -229.4359679269 0.433E-02 2.2805477638 0.2691781649 1.0238 + 154 -229.4385759789 0.00 2.2817271898 0.2701271863 1.0245 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.241135 GB ] [ VIRT MEM : 7.796169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.043805 s ] [ CPU TIME: 865.807004 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.241135 GB ] [ VIRT MEM : 7.796169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.044211 s ] [ CPU TIME: 865.834235 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1234008714388924 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.72265987 +# PT2 -0.71591611 0.00000000 +# rPT2 -0.56365703 0.00000000 +# +# E+PT2 -229.43857598 0.00000000 +# E+rPT2 -229.28631689 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.746196143257961E-002 + E = -228.722659866194 + Variance = 2.28172718980739 + PT norm = 0.519737612937630 + PT2 = -0.715916112682267 + rPT2 = -0.563657026164924 + E+PT2 = -229.438575978876 +/- 0.000000000000000E+000 + E+rPT2 = -229.286316892358 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.689325983979 + Vee = 239.305130737464 + Vecp = 0.000000000000000E+000 + T = 228.553305601532 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5783 -229.37439830 + -0.5894 -229.37308559 + -0.5976 -229.37874681 + -0.6045 -229.38921554 + -0.6099 -229.42096397 + -0.6175 -229.50821837 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.248867 GB ] [ VIRT MEM : 7.801785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.164262 s ] [ CPU TIME: 874.045776 s ] <<<<< .. + +* Energy of state 1 -228.7465246405221 +* S^2 of state 1 0.2451875786628286E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 114 +* Number of unique alpha determinants 114 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.249012 GB ] [ VIRT MEM : 7.801785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.730088 s ] [ CPU TIME: 890.618029 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.249012 GB ] [ VIRT MEM : 7.801785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.730474 s ] [ CPU TIME: 890.646211 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7465246405221 + +.. >>>>> [ RES MEM : 1.249012 GB ] [ VIRT MEM : 7.801785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.734358 s ] [ CPU TIME: 890.924405 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.249012 GB ] [ VIRT MEM : 7.801785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.734739 s ] [ CPU TIME: 890.952207 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7847750186920166E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 139 -229.4201278706 0.452E-02 2.2109791004 0.2461086226 1.1037 + 313 -229.4244916154 0.00 2.2167787647 0.2476479216 1.7837 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.249222 GB ] [ VIRT MEM : 7.801785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.535850 s ] [ CPU TIME: 1013.896852 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.249222 GB ] [ VIRT MEM : 7.801785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.536269 s ] [ CPU TIME: 1013.925197 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1596207378175967 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.74652464 +# PT2 -0.67796697 0.00000000 +# rPT2 -0.54339607 0.00000000 +# +# E+PT2 -229.42449162 0.00000000 +# E+rPT2 -229.28992071 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.451875786628286E-002 + E = -228.746524640522 + Variance = 2.21677876466055 + PT norm = 0.497642363159712 + PT2 = -0.677966974845170 + rPT2 = -0.543396067994615 + E+PT2 = -229.424491615367 +/- 0.000000000000000E+000 + E+rPT2 = -229.289920708517 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.688392485272 + Vee = 239.266681516169 + Vecp = 0.000000000000000E+000 + T = 228.566956549792 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5637 -229.38657455 + -0.5783 -229.38189896 + -0.5894 -229.37920904 + -0.5976 -229.38085168 + -0.6045 -229.38626544 + -0.6099 -229.40505846 + -0.6175 -229.45979907 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.260345 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.780035 s ] [ CPU TIME: 1031.013810 s ] <<<<< .. + +* Energy of state 1 -228.7790123594240 +* S^2 of state 1 0.2695251798544281E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 210 +* Number of unique alpha determinants 209 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.260345 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.080047 s ] [ CPU TIME: 1051.984244 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.260345 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.080434 s ] [ CPU TIME: 1052.012648 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7790123594240 + +.. >>>>> [ RES MEM : 1.260345 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.084464 s ] [ CPU TIME: 1052.301257 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.260345 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.084855 s ] [ CPU TIME: 1052.329099 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1131348609924316E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.2609532511 0.169 2.0397192446 0.1559289223 1.0456 + 423 -229.4060213950 0.295E-02 2.1254153678 0.2191621553 2.0473 + 629 -229.4095157800 0.00 2.1260498929 0.2211037001 2.8432 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.257984 GB ] [ VIRT MEM : 7.933216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.945605 s ] [ CPU TIME: 1248.602343 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.257984 GB ] [ VIRT MEM : 7.933216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.946005 s ] [ CPU TIME: 1248.628662 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2081161376924718 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.77901236 +# PT2 -0.63050342 0.00000000 +# rPT2 -0.51633896 0.00000000 +# +# E+PT2 -229.40951578 0.00000000 +# E+rPT2 -229.29535132 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.695251798544281E-002 + E = -228.779012359424 + Variance = 2.12604989294353 + PT norm = 0.470216652271294 + PT2 = -0.630503420601967 + rPT2 = -0.516338964957816 + E+PT2 = -229.409515780026 +/- 0.000000000000000E+000 + E+rPT2 = -229.295351324382 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.804898910233 + Vee = 239.294678716057 + Vecp = 0.000000000000000E+000 + T = 228.622978055963 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5434 -229.39898543 + -0.5637 -229.39413543 + -0.5783 -229.38991953 + -0.5894 -229.38692523 + -0.5976 -229.38663252 + -0.6045 -229.38899949 + -0.6099 -229.39983428 + =========== =================== + +* Number of unique alpha determinants 369 +* Number of unique beta determinants 369 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.258446 GB ] [ VIRT MEM : 7.933216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.026268 s ] [ CPU TIME: 1254.022048 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.258446 GB ] [ VIRT MEM : 7.933216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.027214 s ] [ CPU TIME: 1254.089015 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.258446 GB ] [ VIRT MEM : 7.933216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.028399 s ] [ CPU TIME: 1254.172358 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.258446 GB ] [ VIRT MEM : 7.933216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.029177 s ] [ CPU TIME: 1254.227203 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.258446 GB ] [ VIRT MEM : 7.933216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.029539 s ] [ CPU TIME: 1254.253137 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2912200987339020E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -228.7790580866 0.026970 0.191E-01 + 2 -228.8190129489 0.033296 0.147E-02 + 3 -228.8193992213 0.032324 0.454E-04 + 4 -228.8194402672 0.032701 0.121E-05 + 5 -228.8194414889 0.032687 0.364E-07 + 6 -228.8194415371 0.032682 0.112E-08 + 7 -228.8194415385 0.032683 0.165E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.259853 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.087556 s ] [ CPU TIME: 1258.344389 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.259853 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.087984 s ] [ CPU TIME: 1258.374902 s ] <<<<< .. + +* Energy of state 1 -228.8194415385257 +* S^2 of state 1 0.3268339586089249E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.260056 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.194465 s ] [ CPU TIME: 1265.248491 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.260056 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.194874 s ] [ CPU TIME: 1265.276936 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 55 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.8194415385257 + +.. >>>>> [ RES MEM : 1.260056 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.205751 s ] [ CPU TIME: 1266.045352 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.260056 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.206156 s ] [ CPU TIME: 1266.074288 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 55 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1824656724929809E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3947402603 0.530E-03 2.0108636566 0.1927670400 1.7859 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.260422 GB ] [ VIRT MEM : 7.965313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.374361 s ] [ CPU TIME: 1414.714734 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.260422 GB ] [ VIRT MEM : 7.965313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.374747 s ] [ CPU TIME: 1414.740381 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 55 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2674803724982973 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.81944154 +# PT2 -0.57534101 0.00031609 +# rPT2 -0.48234539 0.00026499 +# +# E+PT2 -229.39478255 0.00031609 +# E+rPT2 -229.30178693 0.00026499 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.268339586089249E-002 + E = -228.819441538526 + Variance = 2.01126651193134 + PT norm = 0.439088617320768 + PT2 = -0.575341007984251 + rPT2 = -0.482345389095482 + E+PT2 = -229.394782546510 +/- 3.160854513423012E-004 + E+rPT2 = -229.301786927621 +/- 2.649947733593443E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.694608858776 + Vee = 239.155827333700 + Vecp = 0.000000000000000E+000 + T = 228.611110207761 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5163 -229.39310370 + -0.5434 -229.39548704 + -0.5637 -229.39414941 + -0.5783 -229.39193224 + -0.5894 -229.38995630 + -0.5976 -229.38942643 + -0.6045 -229.39057021 + =========== =================== + +* Number of unique alpha determinants 606 +* Number of unique beta determinants 606 + +.. >>>>> [ RES MEM : 1.260548 GB ] [ VIRT MEM : 7.965313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.444325 s ] [ CPU TIME: 1419.291399 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5309876054525375E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -228.8195949998 0.032836 0.219E-01 + 2 -228.8690692376 0.040369 0.174E-02 + 3 -228.8696439863 0.039427 0.544E-04 + 4 -228.8696975200 0.040054 0.183E-05 + 5 -228.8696992887 0.040055 0.667E-07 + 6 -228.8696993572 0.040056 0.232E-08 + 7 -228.8696993600 0.040056 0.680E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.263760 GB ] [ VIRT MEM : 7.965313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.480620 s ] [ CPU TIME: 1421.835653 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.263760 GB ] [ VIRT MEM : 7.965313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.481032 s ] [ CPU TIME: 1421.865113 s ] <<<<< .. + +* Energy of state 1 -228.8696993599526 +* S^2 of state 1 0.4005597256815014E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.263763 GB ] [ VIRT MEM : 7.965313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.639702 s ] [ CPU TIME: 1431.548444 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.263763 GB ] [ VIRT MEM : 7.965313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.640103 s ] [ CPU TIME: 1431.577174 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 71 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.8696993599526 + +.. >>>>> [ RES MEM : 1.263763 GB ] [ VIRT MEM : 7.965313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.648906 s ] [ CPU TIME: 1432.198339 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.263763 GB ] [ VIRT MEM : 7.965313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.649295 s ] [ CPU TIME: 1432.226304 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 71 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3210998773574829E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3809200108 0.818E-03 1.8693716636 0.1619517103 3.0508 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.279892 GB ] [ VIRT MEM : 7.965332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.089254 s ] [ CPU TIME: 1667.891057 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.279892 GB ] [ VIRT MEM : 7.965332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.089663 s ] [ CPU TIME: 1667.919099 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 71 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3397782937444863 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.86969936 +# PT2 -0.51111224 0.00023407 +# rPT2 -0.43989117 0.00020145 +# +# E+PT2 -229.38081160 0.00023407 +# E+rPT2 -229.30959053 0.00020145 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.005597256815014E-002 + E = -228.869699359953 + Variance = 1.86905513556102 + PT norm = 0.402375581588674 + PT2 = -0.511112236528189 + rPT2 = -0.439891169105015 + E+PT2 = -229.380811596481 +/- 2.340701928187631E-004 + E+rPT2 = -229.309590529058 +/- 2.014536209719629E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.689719643529 + Vee = 239.075459156346 + Vecp = 0.000000000000000E+000 + T = 228.636331348441 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4823 -229.39044787 + -0.5163 -229.39151162 + -0.5434 -229.39311430 + -0.5637 -229.39290336 + -0.5783 -229.39184762 + -0.5894 -229.39069820 + -0.5976 -229.39030844 + =========== =================== + +* Number of unique alpha determinants 1003 +* Number of unique beta determinants 1003 + +.. >>>>> [ RES MEM : 1.280556 GB ] [ VIRT MEM : 7.965332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.164532 s ] [ CPU TIME: 1672.983198 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9877756237983704E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -228.8697240389 0.040050 0.240E-01 + 2 -228.9296623808 0.045180 0.148E-02 + 3 -228.9302435622 0.043848 0.474E-04 + 4 -228.9303003077 0.044326 0.904E-06 + 5 -228.9303016679 0.044365 0.344E-07 + 6 -228.9303017167 0.044364 0.114E-08 + 7 -228.9303017184 0.044365 0.426E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.287258 GB ] [ VIRT MEM : 7.965332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.345998 s ] [ CPU TIME: 1685.780080 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.287258 GB ] [ VIRT MEM : 7.965332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.346404 s ] [ CPU TIME: 1685.809494 s ] <<<<< .. + +* Energy of state 1 -228.9303017183593 +* S^2 of state 1 0.4436483203707356E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.287300 GB ] [ VIRT MEM : 7.965332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.555720 s ] [ CPU TIME: 1697.563421 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.287300 GB ] [ VIRT MEM : 7.965332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.556129 s ] [ CPU TIME: 1697.592178 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 88 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.9303017183593 + +.. >>>>> [ RES MEM : 1.288021 GB ] [ VIRT MEM : 7.965332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.564081 s ] [ CPU TIME: 1698.146116 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.288021 GB ] [ VIRT MEM : 7.965332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.564494 s ] [ CPU TIME: 1698.175347 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 88 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5983638167381287E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3706455192 0.121E-02 1.7044274918 0.1305761606 5.9260 + 20 -229.3702995538 0.296E-03 1.7013713341 0.1305035044 6.9427 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.342125 GB ] [ VIRT MEM : 8.020260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.892589 s ] [ CPU TIME: 2210.146816 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.342125 GB ] [ VIRT MEM : 8.020260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.892999 s ] [ CPU TIME: 2210.175964 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 88 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4244614468492219 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.93030172 +# PT2 -0.43991418 0.00027657 +# rPT2 -0.38913621 0.00024464 +# +# E+PT2 -229.37021590 0.00027657 +# E+rPT2 -229.31943793 0.00024464 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.436483203707356E-002 + E = -228.930301718359 + Variance = 1.70077939499999 + PT norm = 0.361232531270436 + PT2 = -0.439914179199107 + rPT2 = -0.389136207345640 + E+PT2 = -229.370215897558 +/- 2.765657011682861E-004 + E+rPT2 = -229.319437925705 +/- 2.446425533053900E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.714222056287 + Vee = 238.995062065680 + Vecp = 0.000000000000000E+000 + T = 228.680628493459 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4399 -229.39493751 + -0.4823 -229.39311542 + -0.5163 -229.39286206 + -0.5434 -229.39342828 + -0.5637 -229.39325789 + -0.5783 -229.39258806 + -0.5894 -229.39181494 + =========== =================== + +* Number of unique alpha determinants 1692 +* Number of unique beta determinants 1693 + +.. >>>>> [ RES MEM : 1.342842 GB ] [ VIRT MEM : 8.020260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.991654 s ] [ CPU TIME: 2217.041465 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1870628446340561E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -228.9303083869 0.044361 0.255E-01 + 2 -228.9990800827 0.044991 0.154E-02 + 3 -228.9998038433 0.043289 0.550E-04 + 4 -228.9998731035 0.043580 0.123E-05 + 5 -228.9998751077 0.043589 0.656E-07 + 6 -228.9998751864 0.043584 0.228E-08 + 7 -228.9998751899 0.043585 0.739E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.353302 GB ] [ VIRT MEM : 8.029438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.148330 s ] [ CPU TIME: 2228.134810 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.349728 GB ] [ VIRT MEM : 8.020943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.149305 s ] [ CPU TIME: 2228.206042 s ] <<<<< .. + +* Energy of state 1 -228.9998751898763 +* S^2 of state 1 0.4358457882779359E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.353657 GB ] [ VIRT MEM : 8.020943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.463404 s ] [ CPU TIME: 2244.289214 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.353657 GB ] [ VIRT MEM : 8.020943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.463829 s ] [ CPU TIME: 2244.319051 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -228.9998751898763 + +.. >>>>> [ RES MEM : 1.346111 GB ] [ VIRT MEM : 8.008541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.473405 s ] [ CPU TIME: 2244.992099 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.346111 GB ] [ VIRT MEM : 8.008541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.473818 s ] [ CPU TIME: 2245.021252 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 10668 +* Number of fragmented tasks 428 +* Number of threads for PT2 72 +* Memory (Gb) 0.1153252899646759 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3643372441 0.209E-02 1.5089193470 0.0999261333 5.8341 + 12 -229.3647816018 0.554E-03 1.5158966807 0.0998789448 7.1806 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.486187 GB ] [ VIRT MEM : 8.149548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.478775 s ] [ CPU TIME: 2809.434284 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.486187 GB ] [ VIRT MEM : 8.149548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.479223 s ] [ CPU TIME: 2809.466067 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5180954401010645 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.99987519 +# PT2 -0.36477095 0.00048924 +# rPT2 -0.33165540 0.00044482 +# +# E+PT2 -229.36464614 0.00048924 +# E+rPT2 -229.33153059 0.00044482 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.358457882779359E-002 + E = -228.999875189876 + Variance = 1.51524195557824 + PT norm = 0.315989368234610 + PT2 = -0.364770954496495 + rPT2 = -0.331655401200788 + E+PT2 = -229.364646144373 +/- 4.892350750589561E-004 + E+rPT2 = -229.331530591077 +/- 4.448201072482446E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.652117632168 + Vee = 238.843143105768 + Vecp = 0.000000000000000E+000 + T = 228.700869557735 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3891 -229.40130341 + -0.4399 -229.39867743 + -0.4823 -229.39668360 + -0.5163 -229.39577587 + -0.5434 -229.39562324 + -0.5637 -229.39524479 + -0.5783 -229.39463687 + =========== =================== + +* Number of unique alpha determinants 2942 +* Number of unique beta determinants 2940 + +.. >>>>> [ RES MEM : 1.486412 GB ] [ VIRT MEM : 8.145641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.604992 s ] [ CPU TIME: 2818.279792 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3597634658217430E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -228.9998791653 0.043588 0.247E-01 + 2 -229.0738908328 0.039891 0.140E-02 + 3 -229.0746551332 0.038294 0.500E-04 + 4 -229.0747288490 0.038333 0.105E-05 + 5 -229.0747308638 0.038312 0.581E-07 + 6 -229.0747309556 0.038304 0.251E-08 + 7 -229.0747309596 0.038305 0.993E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.507565 GB ] [ VIRT MEM : 8.168793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.958149 s ] [ CPU TIME: 2843.554173 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.500267 GB ] [ VIRT MEM : 8.154922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.959660 s ] [ CPU TIME: 2843.663342 s ] <<<<< .. + +* Energy of state 1 -229.0747309596426 +* S^2 of state 1 0.3830503968790076E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.494232 GB ] [ VIRT MEM : 8.145641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.350267 s ] [ CPU TIME: 2862.441556 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 1.494232 GB ] [ VIRT MEM : 8.145641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.350707 s ] [ CPU TIME: 2862.473251 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -229.0747309596426 + +.. >>>>> [ RES MEM : 1.493050 GB ] [ VIRT MEM : 8.141735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.361742 s ] [ CPU TIME: 2863.254455 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 1.493050 GB ] [ VIRT MEM : 8.141735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.362192 s ] [ CPU TIME: 2863.286597 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21704 +* Number of fragmented tasks 612 +* Number of threads for PT2 72 +* Memory (Gb) 0.2262656152248383 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3636197247 0.985E-03 1.3018169762 0.0722596488 7.6625 + 8 -229.3630008888 0.407E-03 1.3000961040 0.0721320392 9.3861 + 14 -229.3629843361 0.324E-03 1.2978402086 0.0721979751 10.8034 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.714508 GB ] [ VIRT MEM : 8.332577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.570269 s ] [ CPU TIME: 3658.779678 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 1.714508 GB ] [ VIRT MEM : 8.332577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.570704 s ] [ CPU TIME: 3658.811133 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6160815558383561 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.07473096 +# PT2 -0.28825338 0.00032429 +# rPT2 -0.26884343 0.00030246 +# +# E+PT2 -229.36298434 0.00032429 +# E+rPT2 -229.34357439 0.00030246 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 3.830503968790076E-002 + E = -229.074730959643 + Variance = 1.29784020862388 + PT norm = 0.268696808909607 + PT2 = -0.288253376429608 + rPT2 = -0.268843425485698 + E+PT2 = -229.362984336072 +/- 3.242928826704427E-004 + E+rPT2 = -229.343574385128 +/- 3.024561603324149E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.716158537945 + Vee = 238.766964642303 + Vecp = 0.000000000000000E+000 + T = 228.766233157211 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3317 -229.39512339 + -0.3891 -229.39765832 + -0.4399 -229.39744820 + -0.4823 -229.39663141 + -0.5163 -229.39611185 + -0.5434 -229.39597575 + -0.5637 -229.39570288 + =========== =================== + +* Number of unique alpha determinants 5313 +* Number of unique beta determinants 5315 + +.. >>>>> [ RES MEM : 1.715248 GB ] [ VIRT MEM : 8.332577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.783122 s ] [ CPU TIME: 3673.872592 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7014720141887665E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.0747378051 0.038298 0.215E-01 + 2 -229.1473234475 0.029268 0.109E-02 + 3 -229.1480328469 0.028050 0.496E-04 + 4 -229.1481084436 0.028015 0.111E-05 + 5 -229.1481106558 0.027981 0.690E-07 + 6 -229.1481107687 0.027970 0.223E-08 + 7 -229.1481107733 0.027969 0.763E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.748669 GB ] [ VIRT MEM : 8.376583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.792373 s ] [ CPU TIME: 3746.350843 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.733997 GB ] [ VIRT MEM : 8.348743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.794826 s ] [ CPU TIME: 3746.526981 s ] <<<<< .. + +* Energy of state 1 -229.1481107732866 +* S^2 of state 1 0.2796910731205345E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.724186 GB ] [ VIRT MEM : 8.334011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.440040 s ] [ CPU TIME: 3777.174832 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 1.724186 GB ] [ VIRT MEM : 8.334011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.440533 s ] [ CPU TIME: 3777.210727 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -229.1481107732866 + +.. >>>>> [ RES MEM : 1.728817 GB ] [ VIRT MEM : 8.338917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.457444 s ] [ CPU TIME: 3778.424581 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 1.728817 GB ] [ VIRT MEM : 8.338917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.457932 s ] [ CPU TIME: 3778.459693 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 55955 +* Number of fragmented tasks 12424 +* Number of threads for PT2 72 +* Memory (Gb) 0.4481462657451630 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3665276766 0.117E-02 1.0707741337 0.0498041307 9.4992 + 7 -229.3680131546 0.829E-03 1.0807885730 0.0500819641 10.6958 + 8 -229.3679963016 0.781E-03 1.0821922690 0.0500495146 13.9047 + 13 -229.3678502274 0.439E-03 1.0835647595 0.0499400518 15.3678 + 15 -229.3677161487 0.430E-03 1.0844132820 0.0498936830 17.1753 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.066982 GB ] [ VIRT MEM : 8.630585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.944730 s ] [ CPU TIME: 5013.692163 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.066982 GB ] [ VIRT MEM : 8.630585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.945233 s ] [ CPU TIME: 5013.728209 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7070365793229978 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.14811077 +# PT2 -0.21959679 0.00037828 +# rPT2 -0.20916514 0.00036031 +# +# E+PT2 -229.36770756 0.00037828 +# E+rPT2 -229.35727592 0.00036031 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 2.796910731205345E-002 + E = -229.148110773287 + Variance = 1.08543556210892 + PT norm = 0.223322111926445 + PT2 = -0.219596787667348 + rPT2 = -0.209165143479174 + E+PT2 = -229.367707560954 +/- 3.782763612377011E-004 + E+rPT2 = -229.357275916766 +/- 3.603068615599247E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.823770799410 + Vee = 238.710532993970 + Vecp = 0.000000000000000E+000 + T = 228.856897253365 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2688 -229.40529812 + -0.3317 -229.40080922 + -0.3891 -229.40037346 + -0.4399 -229.39963616 + -0.4823 -229.39876696 + -0.5163 -229.39815877 + -0.5434 -229.39785938 + =========== =================== + +* Number of unique alpha determinants 10413 +* Number of unique beta determinants 10415 + +.. >>>>> [ RES MEM : 2.069847 GB ] [ VIRT MEM : 8.630585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.573620 s ] [ CPU TIME: 5058.649876 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1395346820354462 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.1481124580 0.027970 0.166E-01 + 2 -229.2100961241 0.015280 0.702E-03 + 3 -229.2106487810 0.014622 0.445E-04 + 4 -229.2107163420 0.014547 0.104E-05 + 5 -229.2107184869 0.014514 0.735E-07 + 6 -229.2107186131 0.014504 0.342E-08 + 7 -229.2107186196 0.014502 0.146E-09 + 8 -229.2107186199 0.014502 0.578E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.140373 GB ] [ VIRT MEM : 8.743977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.985458 s ] [ CPU TIME: 5375.508200 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.107407 GB ] [ VIRT MEM : 8.688305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.990448 s ] [ CPU TIME: 5375.867120 s ] <<<<< .. + +* Energy of state 1 -229.2107186198862 +* S^2 of state 1 0.1450247399741950E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.075397 GB ] [ VIRT MEM : 8.651192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.046443 s ] [ CPU TIME: 5421.047807 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.075397 GB ] [ VIRT MEM : 8.651192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.047065 s ] [ CPU TIME: 5421.092590 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -229.2107186198862 + +.. >>>>> [ RES MEM : 2.084614 GB ] [ VIRT MEM : 8.660980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.075380 s ] [ CPU TIME: 5423.125769 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.084614 GB ] [ VIRT MEM : 8.660980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.075971 s ] [ CPU TIME: 5423.168457 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 126510 +* Number of fragmented tasks 18929 +* Number of threads for PT2 72 +* Memory (Gb) 0.8919075667858124 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3737357689 0.704E-03 0.8940825496 0.0331886274 12.8863 + 5 -229.3740230563 0.441E-03 0.8912776415 0.0334409696 18.0983 + 9 -229.3734765591 0.385E-03 0.8940888968 0.0331705256 21.9832 + 12 -229.3739610324 0.421E-03 0.8964168169 0.0332647201 24.5692 + 13 -229.3738996557 0.399E-03 0.8942131442 0.0332927856 26.6742 + 14 -229.3739478281 0.372E-03 0.8949230057 0.0333053013 27.8462 + 17 -229.3740938798 0.330E-03 0.8958323491 0.0333293822 29.0062 + 18 -229.3741112781 0.354E-03 0.8961075426 0.0333253621 30.2742 + 19 -229.3739104272 0.392E-03 0.8950387077 0.0332744190 32.8473 + 21 -229.3736908403 0.387E-03 0.8929201333 0.0332570096 33.9829 + 23 -229.3737747142 0.379E-03 0.8945417669 0.0332366869 35.9892 + 24 -229.3738816178 0.378E-03 0.8954762110 0.0332552262 37.4494 + 27 -229.3737082195 0.347E-03 0.8926911388 0.0332610258 41.7512 + 29 -229.3739052805 0.351E-03 0.8933979267 0.0333106648 43.4072 + 30 -229.3739693556 0.345E-03 0.8935586437 0.0333267871 45.4062 + 32 -229.3739139729 0.358E-03 0.8922844553 0.0333352471 47.1948 + 33 -229.3739968724 0.357E-03 0.8920499551 0.0333668864 48.8395 + 34 -229.3739168907 0.352E-03 0.8914561910 0.0333542735 51.6019 + 37 -229.3738347250 0.334E-03 0.8909416639 0.0333449828 54.0328 + 40 -229.3739812245 0.317E-03 0.8914883047 0.0333761596 55.6311 + 41 -229.3740010438 0.310E-03 0.8912439041 0.0333878638 58.9044 + 43 -229.3740683771 0.303E-03 0.8913007592 0.0334104500 59.9099 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.786148 GB ] [ VIRT MEM : 9.257942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.342123 s ] [ CPU TIME: 9708.487199 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.786148 GB ] [ VIRT MEM : 9.257942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.342703 s ] [ CPU TIME: 9708.528142 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7821169749079289 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.21071862 +# PT2 -0.16334976 0.00030327 +# rPT2 -0.15806861 0.00029346 +# +# E+PT2 -229.37406838 0.00030327 +# E+rPT2 -229.36878723 0.00029346 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.450247399741950E-002 + E = -229.210718619886 + Variance = 0.891300759183873 + PT norm = 0.182785256413501 + PT2 = -0.163349757227779 + rPT2 = -0.158068613718549 + E+PT2 = -229.374068377114 +/- 3.032658371591478E-004 + E+rPT2 = -229.368787233605 +/- 2.934611675063432E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.880265769117 + Vee = 238.650493120959 + Vecp = 0.000000000000000E+000 + T = 228.910824249482 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2092 -229.40439783 + -0.2688 -229.40481555 + -0.3317 -229.40251638 + -0.3891 -229.40183997 + -0.4399 -229.40110571 + -0.4823 -229.40032955 + -0.5163 -229.39975048 + =========== =================== + +* Number of unique beta determinants 22332 +* Number of unique alpha determinants 22340 + +.. >>>>> [ RES MEM : 2.784622 GB ] [ VIRT MEM : 9.247471 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.680732 s ] [ CPU TIME: 9868.983722 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2834055610001087 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2107194668 0.014502 0.988E-02 + 2 -229.2509761401 0.004410 0.254E-03 + 3 -229.2512810768 0.004193 0.362E-04 + 4 -229.2513190358 0.004168 0.113E-05 + 5 -229.2513212009 0.004163 0.935E-07 + 6 -229.2513213675 0.004160 0.446E-08 + 7 -229.2513213762 0.004160 0.273E-09 + 8 -229.2513213767 0.004160 0.137E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.923389 GB ] [ VIRT MEM : 9.451584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.534674 s ] [ CPU TIME: 10999.764199 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.857586 GB ] [ VIRT MEM : 9.340736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.543604 s ] [ CPU TIME: 11000.406554 s ] <<<<< .. + +* Energy of state 1 -229.2513213766741 +* S^2 of state 1 0.4160448225988476E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.788342 GB ] [ VIRT MEM : 9.267002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.540841 s ] [ CPU TIME: 11065.355513 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 2.788342 GB ] [ VIRT MEM : 9.267002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.541633 s ] [ CPU TIME: 11065.413633 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -229.2513213766741 + +.. >>>>> [ RES MEM : 2.802631 GB ] [ VIRT MEM : 9.281544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.596083 s ] [ CPU TIME: 11069.323422 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 2.802631 GB ] [ VIRT MEM : 9.281544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.596856 s ] [ CPU TIME: 11069.379111 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 255527 +* Number of fragmented tasks 24877 +* Number of threads for PT2 72 +* Memory (Gb) 1.779430168867111 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3800116226 0.106E-02 0.7737714987 0.0239484433 23.2439 + 5 -229.3793410800 0.108E-02 0.7638201972 0.0238580434 28.0358 + 7 -229.3773965173 0.150E-02 0.7465993279 0.0235967973 37.4010 + 8 -229.3775968645 0.131E-02 0.7470504946 0.0236033792 38.6988 + 10 -229.3780766367 0.981E-03 0.7491017119 0.0236944571 40.6518 + 12 -229.3777180671 0.844E-03 0.7450061953 0.0236672838 47.2120 + 14 -229.3781226939 0.769E-03 0.7473305766 0.0237591204 49.8390 + 15 -229.3782210478 0.722E-03 0.7486456927 0.0237671677 51.3033 + 16 -229.3782367031 0.594E-03 0.7485266524 0.0237690971 54.2378 + 18 -229.3782712266 0.566E-03 0.7483913613 0.0237979267 57.3668 + 19 -229.3783409841 0.540E-03 0.7496802097 0.0237952604 59.5408 + 20 -229.3784719262 0.529E-03 0.7510742408 0.0238104410 62.6618 + 21 -229.3782627802 0.545E-03 0.7489612904 0.0238024924 64.1588 + 22 -229.3782785034 0.507E-03 0.7488017596 0.0238113367 71.1428 + 26 -229.3780699636 0.450E-03 0.7459816372 0.0238063045 73.0872 + 27 -229.3780295724 0.435E-03 0.7450899934 0.0238148641 78.0196 + 28 -229.3781951289 0.451E-03 0.7464055934 0.0238351599 79.5078 + 29 -229.3782816892 0.471E-03 0.7473456686 0.0238397033 82.4758 + 30 -229.3783123790 0.455E-03 0.7467169146 0.0238624458 85.3593 + 31 -229.3782644858 0.443E-03 0.7464075753 0.0238549156 87.5985 + 32 -229.3781188838 0.453E-03 0.7452225864 0.0238354928 91.8188 + 34 -229.3782252353 0.415E-03 0.7462051310 0.0238432095 95.1448 + 36 -229.3783687459 0.414E-03 0.7474083752 0.0238567591 99.9206 + 40 -229.3784221847 0.410E-03 0.7478662996 0.0238649529 105.3418 + 41 -229.3784559947 0.395E-03 0.7487987607 0.0238473939 106.9128 + 42 -229.3784303447 0.387E-03 0.7487739891 0.0238424076 109.4388 + 43 -229.3783891946 0.380E-03 0.7483469829 0.0238411363 112.3618 + 44 -229.3783880714 0.371E-03 0.7481442699 0.0238441332 113.4374 + 46 -229.3784145053 0.377E-03 0.7490606346 0.0238366537 116.3801 + 47 -229.3783225421 0.380E-03 0.7480839782 0.0238290812 117.5928 + 48 -229.3783310408 0.373E-03 0.7479682783 0.0238345785 120.4519 + 50 -229.3784196121 0.368E-03 0.7486542907 0.0238441891 126.1048 + 51 -229.3783214630 0.374E-03 0.7477437600 0.0238336751 127.4508 + 54 -229.3781504937 0.371E-03 0.7468929765 0.0237959525 128.7928 + 55 -229.3781588049 0.364E-03 0.7469241827 0.0237961758 130.9951 + 56 -229.3782854117 0.351E-03 0.7488013584 0.0237952564 132.1020 + 58 -229.3783820150 0.353E-03 0.7493081462 0.0238156128 137.3578 + 61 -229.3785183558 0.346E-03 0.7509304483 0.0238248025 139.9969 + 63 -229.3784660110 0.318E-03 0.7504194852 0.0238204629 151.6298 + 71 -229.3783260214 0.290E-03 0.7484790645 0.0238156495 152.7238 + 73 -229.3784595926 0.297E-03 0.7493829662 0.0238383849 153.9028 + 74 -229.3784481343 0.293E-03 0.7494620023 0.0238327251 156.9504 + 76 -229.3784373428 0.286E-03 0.7491755159 0.0238350450 158.5168 + 77 -229.3784113287 0.283E-03 0.7488465564 0.0238344532 164.8446 + 83 -229.3784757232 0.270E-03 0.7497641525 0.0238384538 167.6268 + 84 -229.3785010345 0.268E-03 0.7499610481 0.0238435627 169.8646 + 85 -229.3785532731 0.270E-03 0.7502481204 0.0238528691 171.1918 + 86 -229.3785317513 0.267E-03 0.7499433294 0.0238524073 173.5378 + 87 -229.3785601578 0.266E-03 0.7503723815 0.0238524569 175.3921 + 89 -229.3785155045 0.252E-03 0.7501989680 0.0238427569 177.0388 + 92 -229.3785415067 0.245E-03 0.7503158455 0.0238470525 180.5605 + 93 -229.3785373228 0.242E-03 0.7501923432 0.0238484316 181.5760 + 94 -229.3785626445 0.241E-03 0.7504146678 0.0238522038 183.4318 + 95 -229.3785227726 0.228E-03 0.7500434970 0.0238491023 187.5964 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.335083 GB ] [ VIRT MEM : 9.601795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 351.336600 s ] [ CPU TIME: 24680.150285 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.335083 GB ] [ VIRT MEM : 9.601795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 351.337415 s ] [ CPU TIME: 24680.208491 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8303591213184017 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.25132138 +# PT2 -0.12717743 0.00021806 +# rPT2 -0.12421511 0.00021298 +# +# E+PT2 -229.37849881 0.00021806 +# E+rPT2 -229.37553648 0.00021298 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 4.160448225988476E-003 + E = -229.251321376674 + Variance = 0.749695495315708 + PT norm = 0.154429072934158 + PT2 = -0.127177431701596 + rPT2 = -0.124215107756642 + E+PT2 = -229.378498808376 +/- 2.180562137448212E-004 + E+rPT2 = -229.375536484431 +/- 2.129770646011427E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.933947802596 + Vee = 238.625515916672 + Vecp = 0.000000000000000E+000 + T = 228.948880730461 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1581 -229.40030080 + -0.2092 -229.40254912 + -0.2688 -229.40351596 + -0.3317 -229.40236065 + -0.3891 -229.40192646 + -0.4399 -229.40139344 + -0.4823 -229.40079911 + =========== =================== + +* Number of unique beta determinants 46528 +* Number of unique alpha determinants 46573 + +.. >>>>> [ RES MEM : 3.409676 GB ] [ VIRT MEM : 9.674770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 357.585801 s ] [ CPU TIME: 25128.440276 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5722787603735924 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2513214340 0.004160 0.348E-02 + 2 -229.2656388827 0.001338 0.457E-03 + 3 -229.2661272838 0.001364 0.472E-04 + 4 -229.2662520160 0.001487 0.184E-04 + 5 -229.2662750492 0.001537 0.524E-06 + 6 -229.2662763472 0.001540 0.540E-07 + 7 -229.2662764530 0.001538 0.339E-08 + 8 -229.2662764603 0.001537 0.252E-09 + 9 -229.2662764608 0.001537 0.182E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.299648 GB ] [ VIRT MEM : 9.595142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 411.114102 s ] [ CPU TIME: 28927.260896 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.006691 GB ] [ VIRT MEM : 9.227455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 411.157320 s ] [ CPU TIME: 28930.365319 s ] <<<<< .. + +* Energy of state 1 -229.2662764607880 +* S^2 of state 1 0.1536827558717629E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.985359 GB ] [ VIRT MEM : 9.201714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.752556 s ] [ CPU TIME: 29009.655124 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 2.985359 GB ] [ VIRT MEM : 9.201714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.753743 s ] [ CPU TIME: 29009.740785 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -229.2662764607880 + +.. >>>>> [ RES MEM : 3.022121 GB ] [ VIRT MEM : 9.239388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.879758 s ] [ CPU TIME: 29018.727213 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 3.022121 GB ] [ VIRT MEM : 9.239388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.880906 s ] [ CPU TIME: 29018.810065 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 475880 +* Number of fragmented tasks 27495 +* Number of threads for PT2 72 +* Memory (Gb) 3.554475373029709 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3771024734 0.120E-02 0.6602615361 0.0202687172 39.4239 + 4 -229.3772444294 0.823E-03 0.6657282281 0.0201898451 50.4940 + 6 -229.3770252960 0.813E-03 0.6653049127 0.0201466824 62.6825 + 7 -229.3773260675 0.750E-03 0.6725710370 0.0201082082 69.6349 + 10 -229.3792862449 0.119E-02 0.6874527564 0.0203569762 72.9389 + 11 -229.3790978695 0.109E-02 0.6864355435 0.0203273563 82.7347 + 12 -229.3793344102 0.103E-02 0.6882263275 0.0203536987 86.6099 + 13 -229.3794673629 0.871E-03 0.6881805877 0.0203885595 95.7202 + 16 -229.3799951490 0.836E-03 0.6904103155 0.0205003930 99.3880 + 17 -229.3800924877 0.791E-03 0.6900118644 0.0205442413 106.6252 + 19 -229.3798385922 0.728E-03 0.6896324918 0.0204621670 111.4319 + 20 -229.3795869843 0.736E-03 0.6876862010 0.0204310645 112.6881 + 21 -229.3796159527 0.700E-03 0.6879846557 0.0204338870 120.0362 + 22 -229.3797462204 0.680E-03 0.6885569954 0.0204588001 127.2926 + 25 -229.3797114935 0.602E-03 0.6893224933 0.0204236788 130.0790 + 27 -229.3796683251 0.630E-03 0.6882098549 0.0204370589 143.3419 + 28 -229.3797858079 0.618E-03 0.6893027590 0.0204475799 147.2072 + 29 -229.3798201854 0.597E-03 0.6897143775 0.0204481797 154.5842 + 31 -229.3799171476 0.655E-03 0.6898277854 0.0204761613 157.4769 + 32 -229.3798864509 0.635E-03 0.6899569805 0.0204668739 158.6769 + 33 -229.3799151999 0.616E-03 0.6899827192 0.0204795101 164.9075 + 34 -229.3798873814 0.598E-03 0.6899044719 0.0204754493 174.1889 + 35 -229.3798903070 0.575E-03 0.6893622843 0.0204878042 178.5576 + 37 -229.3798587503 0.560E-03 0.6898156706 0.0204708096 184.4639 + 39 -229.3800208169 0.544E-03 0.6904357993 0.0205114401 186.8569 + 40 -229.3800931599 0.535E-03 0.6912233721 0.0205192908 188.4307 + 41 -229.3803027316 0.563E-03 0.6929133698 0.0205483989 192.2169 + 42 -229.3803000108 0.545E-03 0.6925127655 0.0205548819 197.0159 + 43 -229.3805053941 0.571E-03 0.6942250072 0.0205798007 202.0239 + 44 -229.3805879886 0.564E-03 0.6952315115 0.0205870104 207.6298 + 45 -229.3806949489 0.561E-03 0.6960307548 0.0206016385 209.0909 + 48 -229.3806861061 0.575E-03 0.6960152020 0.0206024378 219.4386 + 50 -229.3806953078 0.554E-03 0.6955068415 0.0206156802 224.8953 + 52 -229.3806476996 0.538E-03 0.6952062550 0.0206056420 226.9869 + 53 -229.3806355191 0.528E-03 0.6951086100 0.0206031849 233.5730 + 54 -229.3806574391 0.518E-03 0.6950137222 0.0206138321 237.5001 + 55 -229.3807102846 0.511E-03 0.6957193075 0.0206119864 241.4159 + 58 -229.3806062764 0.466E-03 0.6946280261 0.0206018373 245.1929 + 61 -229.3806945917 0.452E-03 0.6955359712 0.0206080054 250.9685 + 62 -229.3806993881 0.445E-03 0.6956015693 0.0206076190 253.1659 + 64 -229.3807389468 0.445E-03 0.6962057419 0.0206081825 258.9038 + 67 -229.3806787423 0.436E-03 0.6961643993 0.0205914619 261.0143 + 68 -229.3806614870 0.430E-03 0.6960504082 0.0205874243 264.8524 + 70 -229.3807687387 0.421E-03 0.6969614491 0.0206016567 271.2323 + 71 -229.3807598990 0.415E-03 0.6968685541 0.0206008050 274.7632 + 74 -229.3806707577 0.402E-03 0.6964534679 0.0205817401 279.4649 + 76 -229.3807150309 0.394E-03 0.6965721907 0.0205934661 284.1854 + 78 -229.3807022662 0.389E-03 0.6966272465 0.0205871918 285.8189 + 79 -229.3807115854 0.384E-03 0.6965903629 0.0205905522 290.0327 + 80 -229.3806129067 0.392E-03 0.6955868902 0.0205825250 295.7599 + 82 -229.3804456408 0.375E-03 0.6942241055 0.0205613941 299.5503 + 85 -229.3804021304 0.364E-03 0.6938012513 0.0205594110 305.8811 + 86 -229.3803768327 0.361E-03 0.6936609652 0.0205558019 308.7838 + 89 -229.3803793125 0.357E-03 0.6936720489 0.0205584631 315.5293 + 91 -229.3803374458 0.342E-03 0.6933918306 0.0205536977 317.8759 + 92 -229.3804215182 0.349E-03 0.6943427725 0.0205610242 327.1829 + 93 -229.3804468813 0.346E-03 0.6943885683 0.0205672194 328.5929 + 97 -229.3804230458 0.337E-03 0.6946391866 0.0205553707 334.6482 + 100 -229.3805170908 0.336E-03 0.6948240120 0.0205791272 337.8399 + 103 -229.3806278694 0.320E-03 0.6955156921 0.0205975938 343.0259 + 104 -229.3806471913 0.318E-03 0.6957002378 0.0205994274 347.4285 + 109 -229.3805702722 0.307E-03 0.6952398493 0.0205869237 356.2493 + 110 -229.3805555900 0.304E-03 0.6949938508 0.0205875820 358.3289 + 112 -229.3806017756 0.301E-03 0.6952766072 0.0205947561 359.8019 + 113 -229.3805751464 0.299E-03 0.6951286638 0.0205895844 364.8269 + 114 -229.3805466019 0.286E-03 0.6949318996 0.0205830130 368.2219 + 118 -229.3805108675 0.279E-03 0.6945658835 0.0205784744 370.6213 + 119 -229.3805322316 0.277E-03 0.6946360827 0.0205832391 371.6217 + 120 -229.3804998944 0.277E-03 0.6943478776 0.0205786490 376.2167 + 121 -229.3805210718 0.276E-03 0.6944999322 0.0205824381 377.9900 + 122 -229.3805367138 0.274E-03 0.6948299258 0.0205804939 381.7231 + 123 -229.3805154881 0.272E-03 0.6946178028 0.0205788532 387.5559 + 126 -229.3805587220 0.268E-03 0.6947948403 0.0205891289 390.6843 + 128 -229.3806367850 0.276E-03 0.6957436609 0.0205929457 396.9024 + 129 -229.3806368092 0.267E-03 0.6963168276 0.0205833564 400.7609 + 131 -229.3806098083 0.263E-03 0.6960023229 0.0205806796 404.2549 + 136 -229.3806606441 0.257E-03 0.6966340123 0.0205858466 405.9809 + 137 -229.3806730360 0.256E-03 0.6967170082 0.0205875393 410.1249 + 138 -229.3807030627 0.256E-03 0.6969363529 0.0205915622 417.2854 + 142 -229.3807268374 0.245E-03 0.6969458244 0.0205976091 423.5729 + 143 -229.3807213778 0.243E-03 0.6968936865 0.0205969130 428.3760 + 147 -229.3807320474 0.240E-03 0.6972516039 0.0205928766 435.4392 + 148 -229.3807529831 0.239E-03 0.6973504704 0.0205976800 437.2389 + 149 -229.3807694860 0.238E-03 0.6974707171 0.0205997807 440.9249 + 152 -229.3807657505 0.232E-03 0.6970778607 0.0206051159 445.4533 + 154 -229.3807552776 0.229E-03 0.6969473461 0.0206041783 447.0396 + 155 -229.3807217852 0.230E-03 0.6966836567 0.0205994669 450.7581 + 156 -229.3807020747 0.229E-03 0.6965138772 0.0205966023 458.0645 + 159 -229.3807233594 0.228E-03 0.6967332600 0.0205998669 459.9020 + 160 -229.3807232020 0.226E-03 0.6967557056 0.0205994523 462.3321 + 162 -229.3807011360 0.225E-03 0.6964493636 0.0205990676 467.3322 + 165 -229.3806999117 0.224E-03 0.6964404352 0.0205986013 474.0129 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.911709 GB ] [ VIRT MEM : 9.732433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 890.185383 s ] [ CPU TIME: 63019.244690 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 3.911709 GB ] [ VIRT MEM : 9.732433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 890.186541 s ] [ CPU TIME: 63019.327118 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8474735507031336 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.26627646 +# PT2 -0.11442967 0.00021720 +# rPT2 -0.11211969 0.00021282 +# +# E+PT2 -229.38070613 0.00021720 +# E+rPT2 -229.37839615 0.00021282 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 1.536827558717629E-003 + E = -229.266276460788 + Variance = 0.696346956294948 + PT norm = 0.143536953813641 + PT2 = -0.114429673644021 + rPT2 = -0.112119687738320 + E+PT2 = -229.380706134432 +/- 2.172029936538151E-004 + E+rPT2 = -229.378396148526 +/- 2.128183280505788E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.945214162341 + Vee = 238.607339156162 + Vecp = 0.000000000000000E+000 + T = 228.963368766603 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1242 -229.40490409 + -0.1581 -229.40145517 + -0.2092 -229.40260157 + -0.2688 -229.40333469 + -0.3317 -229.40247309 + -0.3891 -229.40211053 + -0.4399 -229.40166287 + =========== =================== + +* Number of unique beta determinants 85465 +* Number of unique alpha determinants 88522 + +.. >>>>> [ RES MEM : 4.077904 GB ] [ VIRT MEM : 9.862644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 903.204405 s ] [ CPU TIME: 63952.755642 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.130772929638624 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2662764803 0.001537 0.974E-03 + 2 -229.2703956471 0.001646 0.279E-03 + 3 -229.2706816698 0.001805 0.483E-04 + 4 -229.2708276228 0.001960 0.217E-04 + 5 -229.2708629325 0.002000 0.144E-05 + 6 -229.2708674377 0.001991 0.258E-06 + 7 -229.2708679792 0.001980 0.241E-07 + 8 -229.2708680364 0.001970 0.249E-08 + 9 -229.2708680423 0.001967 0.236E-09 + 10 -229.2708680428 0.001966 0.170E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.507534 GB ] [ VIRT MEM : 10.408699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1026.415348 s ] [ CPU TIME: 72616.731631 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.892330 GB ] [ VIRT MEM : 9.674801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1026.492885 s ] [ CPU TIME: 72622.298681 s ] <<<<< .. + +* Energy of state 1 -229.2708680428086 +* S^2 of state 1 0.1966209755621800E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.888897 GB ] [ VIRT MEM : 9.668777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1033.562934 s ] [ CPU TIME: 72742.017439 s ] <<<<< .. + +* Number of generators 655350 + +.. >>>>> [ RES MEM : 3.888897 GB ] [ VIRT MEM : 9.668777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1033.564850 s ] [ CPU TIME: 72742.153081 s ] <<<<< .. + +* Number of selectors 655350 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -229.2708680428086 + +.. >>>>> [ RES MEM : 3.965374 GB ] [ VIRT MEM : 9.745579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1033.889486 s ] [ CPU TIME: 72765.132819 s ] <<<<< .. + +* Number of generators 655350 + +.. >>>>> [ RES MEM : 3.965374 GB ] [ VIRT MEM : 9.745579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1033.891392 s ] [ CPU TIME: 72765.268274 s ] <<<<< .. + +* Number of selectors 655350 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 936307 +* Number of fragmented tasks 28719 +* Number of threads for PT2 72 +* Memory (Gb) 7.104602286592126 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3847357186 0.205E-02 0.6912442761 0.0203860150 76.5968 + 4 -229.3828916760 0.256E-02 0.6827596971 0.0200394479 94.1813 + 5 -229.3830967426 0.195E-02 0.6881271036 0.0200007485 101.4493 + 6 -229.3829661162 0.157E-02 0.6897991435 0.0198860209 112.4363 + 7 -229.3823860505 0.145E-02 0.6866792691 0.0197530649 121.2703 + 8 -229.3825115506 0.123E-02 0.6867966679 0.0197881640 125.6688 + 9 -229.3823620642 0.109E-02 0.6846667368 0.0197995009 136.7324 + 10 -229.3818556400 0.110E-02 0.6820049708 0.0196986849 144.3150 + 12 -229.3818908607 0.941E-03 0.6830672129 0.0196949284 160.9963 + 13 -229.3816454472 0.951E-03 0.6819476175 0.0196414164 170.6723 + 14 -229.3815533856 0.884E-03 0.6819096367 0.0196166546 178.5253 + 15 -229.3817420272 0.844E-03 0.6825357484 0.0196667828 185.3193 + 17 -229.3817820524 0.772E-03 0.6829080835 0.0196796135 187.1963 + 18 -229.3818685106 0.732E-03 0.6840979774 0.0196806349 197.2341 + 19 -229.3815190156 0.795E-03 0.6814922132 0.0196427084 205.0643 + 20 -229.3816575786 0.767E-03 0.6817620900 0.0196802063 210.2703 + 21 -229.3817567836 0.736E-03 0.6827539701 0.0196807721 214.8505 + 22 -229.3816449571 0.710E-03 0.6819815116 0.0196587681 226.0203 + 24 -229.3814833589 0.694E-03 0.6804814445 0.0196420737 237.8173 + 26 -229.3814406908 0.645E-03 0.6797611449 0.0196385457 240.7224 + 27 -229.3815780653 0.610E-03 0.6821715132 0.0196354440 254.8313 + 28 -229.3815213967 0.590E-03 0.6811140788 0.0196425270 256.8721 + 29 -229.3816629114 0.587E-03 0.6829574662 0.0196505193 263.7604 + 30 -229.3818083583 0.586E-03 0.6842809068 0.0196627107 272.2353 + 31 -229.3819330995 0.580E-03 0.6848230558 0.0196881329 282.5690 + 32 -229.3819968393 0.565E-03 0.6857092677 0.0196935598 284.6053 + 33 -229.3819773188 0.548E-03 0.6852295162 0.0196957558 294.1063 + 35 -229.3820566158 0.509E-03 0.6857492895 0.0197135042 315.1563 + 40 -229.3821809314 0.507E-03 0.6851467915 0.0197665495 324.1851 + 41 -229.3822733265 0.488E-03 0.6865349299 0.0197639894 332.9353 + 42 -229.3821774777 0.486E-03 0.6857817529 0.0197507633 343.5474 + 43 -229.3821452152 0.475E-03 0.6858653043 0.0197402383 351.1949 + 44 -229.3821020138 0.466E-03 0.6851917305 0.0197416975 355.5173 + 45 -229.3820930188 0.456E-03 0.6851948549 0.0197391755 359.9786 + 46 -229.3820651988 0.447E-03 0.6847986817 0.0197390442 361.2114 + 47 -229.3821577408 0.439E-03 0.6853802684 0.0197613116 370.7417 + 48 -229.3822099534 0.433E-03 0.6855921420 0.0197721168 372.9143 + 49 -229.3822685213 0.428E-03 0.6858255651 0.0197839650 380.1103 + 50 -229.3823247150 0.423E-03 0.6863812097 0.0197898922 395.7434 + 53 -229.3822673479 0.402E-03 0.6862410514 0.0197758649 398.7341 + 54 -229.3822846585 0.395E-03 0.6861219925 0.0197824490 420.8093 + 59 -229.3824589571 0.357E-03 0.6882249153 0.0197874273 423.8511 + 60 -229.3823826573 0.360E-03 0.6874025183 0.0197823921 426.1814 + 61 -229.3824262632 0.356E-03 0.6877374513 0.0197858454 428.1705 + 62 -229.3824858698 0.356E-03 0.6881539426 0.0197958915 430.3229 + 63 -229.3825563775 0.357E-03 0.6884890443 0.0198087859 438.6253 + 64 -229.3825236860 0.353E-03 0.6883638299 0.0198021674 443.4953 + 67 -229.3825200924 0.333E-03 0.6883377704 0.0198015608 445.1713 + 68 -229.3825223721 0.328E-03 0.6880388542 0.0198090772 447.9413 + 69 -229.3824703845 0.327E-03 0.6875391163 0.0198050920 463.0214 + 72 -229.3824354960 0.319E-03 0.6869821865 0.0198060824 464.9764 + 73 -229.3824328789 0.314E-03 0.6871121871 0.0198048911 466.7683 + 74 -229.3824256746 0.301E-03 0.6873293589 0.0197946584 489.0683 + 78 -229.3823602758 0.293E-03 0.6875502513 0.0197708991 505.0453 + 80 -229.3823106425 0.289E-03 0.6872097730 0.0197618625 510.7403 + 84 -229.3824295398 0.287E-03 0.6878092536 0.0197840677 518.1218 + 86 -229.3823038333 0.269E-03 0.6867719895 0.0197723341 520.5115 + 87 -229.3823169359 0.266E-03 0.6870430008 0.0197719317 543.1687 + 91 -229.3823827522 0.259E-03 0.6872430193 0.0197873576 545.0993 + 92 -229.3823648149 0.256E-03 0.6871827914 0.0197841771 549.9003 + 93 -229.3823403386 0.264E-03 0.6868675991 0.0197818591 552.9850 + 96 -229.3823383633 0.256E-03 0.6869282712 0.0197789740 557.0944 + 97 -229.3823804524 0.257E-03 0.6873828243 0.0197831599 567.8266 + 100 -229.3823481651 0.256E-03 0.6872215311 0.0197783677 570.7133 + 103 -229.3823609493 0.251E-03 0.6874771199 0.0197771771 593.0213 + 107 -229.3823705911 0.242E-03 0.6880226035 0.0197698333 603.2833 + 110 -229.3822719915 0.244E-03 0.6874630972 0.0197501717 604.4563 + 111 -229.3822216826 0.247E-03 0.6870432989 0.0197446287 608.8859 + 114 -229.3821108055 0.251E-03 0.6861282212 0.0197325216 625.7543 + 119 -229.3821232896 0.242E-03 0.6862325274 0.0197354242 629.4023 + 120 -229.3820834949 0.244E-03 0.6859306299 0.0197296924 642.2233 + 123 -229.3820306898 0.244E-03 0.6854364864 0.0197241342 656.6979 + 124 -229.3820555180 0.244E-03 0.6856017813 0.0197276735 658.5464 + 125 -229.3820549539 0.242E-03 0.6855963877 0.0197269923 664.7013 + 129 -229.3820303345 0.227E-03 0.6854659477 0.0197256432 671.3533 + 131 -229.3820385499 0.224E-03 0.6856597432 0.0197231781 676.4333 + 132 -229.3820490340 0.222E-03 0.6856922887 0.0197255414 681.9243 + 135 -229.3820820672 0.219E-03 0.6861433599 0.0197273422 683.9128 + 136 -229.3820721802 0.218E-03 0.6860312017 0.0197260062 691.8093 + 137 -229.3820583805 0.217E-03 0.6860904483 0.0197209023 701.0975 + 139 -229.3820511841 0.214E-03 0.6861712042 0.0197165283 709.5153 + 142 -229.3821456845 0.210E-03 0.6862569110 0.0197426075 711.0732 + 143 -229.3821340040 0.209E-03 0.6862129025 0.0197398930 717.0054 + 145 -229.3821178012 0.206E-03 0.6861643280 0.0197364913 721.2673 + 146 -229.3821286904 0.205E-03 0.6863275809 0.0197363488 723.4001 + 148 -229.3821056185 0.203E-03 0.6860232397 0.0197364465 728.2997 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.827099 GB ] [ VIRT MEM : 9.628731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1764.855444 s ] [ CPU TIME: 125011.437975 s ] <<<<< .. + +* Number of generators 655350 + +.. >>>>> [ RES MEM : 3.827099 GB ] [ VIRT MEM : 9.628731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1764.857334 s ] [ CPU TIME: 125011.572348 s ] <<<<< .. + +* Number of selectors 655350 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8519159732527057 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.27086804 +# PT2 -0.11123758 0.00020287 +# rPT2 -0.10908463 0.00019894 +# +# E+PT2 -229.38210562 0.00020287 +# E+rPT2 -229.37995268 0.00019894 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 1.966209755621800E-003 + E = -229.270868042809 + Variance = 0.686023239701479 + PT norm = 0.140486463625113 + PT2 = -0.111237575676088 + rPT2 = -0.109084632663705 + E+PT2 = -229.382105618485 +/- 2.028692866587142E-004 + E+rPT2 = -229.379952675472 +/- 1.989428615232846E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.952011635295 + Vee = 238.599218877480 + Vecp = 0.000000000000000E+000 + T = 228.973694936217 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1121 -229.43589669 + -0.1242 -229.40974816 + -0.1581 -229.40323482 + -0.2092 -229.40340722 + -0.2688 -229.40379615 + -0.3317 -229.40295159 + -0.3891 -229.40256608 + =========== =================== + +* Number of unique beta determinants 161958 +* Number of unique alpha determinants 168977 + +.. >>>>> [ RES MEM : 3.793060 GB ] [ VIRT MEM : 9.722748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1794.252707 s ] [ CPU TIME: 127095.308360 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.237590111792088 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2708680432 0.001966 0.463E-03 + 2 -229.2728963523 0.002303 0.525E-04 + 3 -229.2729504118 0.002382 0.754E-05 + 4 -229.2729670968 0.002494 0.217E-05 + 5 -229.2729708088 0.002549 0.134E-06 + 6 -229.2729711530 0.002566 0.324E-07 + 7 -229.2729712224 0.002572 0.349E-08 + 8 -229.2729712314 0.002572 0.596E-09 + 9 -229.2729712327 0.002571 0.774E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.709026 GB ] [ VIRT MEM : 10.922741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2045.770732 s ] [ CPU TIME: 144591.351548 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.537319 GB ] [ VIRT MEM : 9.456421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2045.903771 s ] [ CPU TIME: 144596.129249 s ] <<<<< .. + +* Energy of state 1 -229.2729712327446 +* S^2 of state 1 0.2571132372919633E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.544544 GB ] [ VIRT MEM : 9.461315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2060.049248 s ] [ CPU TIME: 144806.595672 s ] <<<<< .. + +* Number of generators 1310709 + +.. >>>>> [ RES MEM : 3.544544 GB ] [ VIRT MEM : 9.461315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2060.052660 s ] [ CPU TIME: 144806.841018 s ] <<<<< .. + +* Number of selectors 1310709 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -229.2729712327446 + +.. >>>>> [ RES MEM : 3.647934 GB ] [ VIRT MEM : 9.567558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2060.750346 s ] [ CPU TIME: 144855.876117 s ] <<<<< .. + +* Number of generators 1310709 + +.. >>>>> [ RES MEM : 3.647934 GB ] [ VIRT MEM : 9.567558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2060.753673 s ] [ CPU TIME: 144856.115465 s ] <<<<< .. + +* Number of selectors 1310709 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1768644 +* Number of fragmented tasks 29156 +* Number of threads for PT2 72 +* Memory (Gb) 14.20485662829131 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3815242850 0.233E-02 0.6658894261 0.0192849947 163.4977 + 4 -229.3803453552 0.207E-02 0.6585107922 0.0190654794 184.1697 + 6 -229.3807567235 0.152E-02 0.6611791401 0.0191136258 219.3367 + 7 -229.3814222469 0.145E-02 0.6660403532 0.0192041415 259.2677 + 8 -229.3815707699 0.123E-02 0.6669408023 0.0192389247 262.4967 + 10 -229.3817529892 0.982E-03 0.6669950710 0.0193192938 273.2637 + 11 -229.3822188351 0.100E-02 0.6737002975 0.0193219217 278.3937 + 12 -229.3821989968 0.912E-03 0.6731860840 0.0193268022 306.6837 + 13 -229.3822387524 0.838E-03 0.6736579392 0.0193339413 321.5827 + 14 -229.3827848819 0.954E-03 0.6793176279 0.0193816714 325.6683 + 15 -229.3824957630 0.935E-03 0.6769111116 0.0193364264 344.4009 + 17 -229.3824050489 0.801E-03 0.6752259097 0.0193542317 361.7707 + 18 -229.3821935316 0.784E-03 0.6745778812 0.0193113354 371.5107 + 19 -229.3822875888 0.747E-03 0.6754443584 0.0193225173 378.0437 + 20 -229.3824686805 0.732E-03 0.6767886734 0.0193500362 404.7844 + 22 -229.3823887697 0.662E-03 0.6776723928 0.0193094928 424.4318 + 23 -229.3826062933 0.669E-03 0.6796330821 0.0193283893 427.9247 + 24 -229.3827760342 0.663E-03 0.6805714230 0.0193582665 432.7357 + 26 -229.3824408215 0.656E-03 0.6772460998 0.0193283526 437.6757 + 27 -229.3825134647 0.635E-03 0.6774876339 0.0193441235 495.0557 + 28 -229.3827334174 0.651E-03 0.6793492253 0.0193705054 517.1037 + 30 -229.3826652734 0.628E-03 0.6783868031 0.0193740042 520.8717 + 31 -229.3826329771 0.608E-03 0.6782751684 0.0193697243 533.8947 + 32 -229.3827595131 0.576E-03 0.6784699345 0.0194109682 554.2847 + 33 -229.3828084883 0.561E-03 0.6789601793 0.0194130864 562.8667 + 34 -229.3828508044 0.545E-03 0.6789164933 0.0194286001 581.1397 + 35 -229.3830476096 0.565E-03 0.6810941821 0.0194447038 589.3348 + 39 -229.3834497091 0.548E-03 0.6848851326 0.0194945732 607.0822 + 40 -229.3835609881 0.535E-03 0.6863722750 0.0194939735 618.5138 + 41 -229.3835383130 0.522E-03 0.6860392828 0.0194915062 636.3437 + 42 -229.3836661125 0.525E-03 0.6866177090 0.0195199349 644.0637 + 43 -229.3835957471 0.518E-03 0.6858811726 0.0195115920 645.9197 + 44 -229.3837241007 0.522E-03 0.6877056047 0.0195132242 668.7377 + 45 -229.3837695135 0.512E-03 0.6879027655 0.0195226702 686.4618 + 47 -229.3836058410 0.517E-03 0.6872631239 0.0194796442 693.1148 + 48 -229.3836658967 0.510E-03 0.6876425120 0.0194893563 706.3707 + 50 -229.3835497091 0.496E-03 0.6865536976 0.0194775357 733.1834 + 52 -229.3835306212 0.482E-03 0.6864269775 0.0194731985 749.7137 + 54 -229.3834145861 0.483E-03 0.6850520719 0.0194681304 754.7843 + 56 -229.3831961198 0.480E-03 0.6830519988 0.0194438162 766.6778 + 58 -229.3831503302 0.466E-03 0.6829957359 0.0194306104 781.5667 + 60 -229.3832543787 0.458E-03 0.6832478871 0.0194530647 789.1239 + 62 -229.3832034503 0.441E-03 0.6826626402 0.0194448427 806.7535 + 63 -229.3832250298 0.434E-03 0.6826281225 0.0194539727 832.0843 + 67 -229.3831942179 0.415E-03 0.6824389538 0.0194477064 833.3715 + 68 -229.3831751741 0.409E-03 0.6824855271 0.0194411398 847.6797 + 69 -229.3831154920 0.407E-03 0.6819141318 0.0194372537 869.4877 + 72 -229.3831032962 0.394E-03 0.6819863967 0.0194343436 880.9889 + 74 -229.3831335457 0.386E-03 0.6823741184 0.0194351675 886.5207 + 77 -229.3831390277 0.376E-03 0.6822632149 0.0194388123 921.2496 + 80 -229.3831391908 0.354E-03 0.6819661649 0.0194466961 942.3897 + 84 -229.3831081454 0.346E-03 0.6818322686 0.0194379162 976.6309 + 87 -229.3831016605 0.340E-03 0.6820405713 0.0194324308 1004.5182 + 91 -229.3831465015 0.347E-03 0.6824274184 0.0194378573 1016.5197 + 93 -229.3830986569 0.347E-03 0.6820632476 0.0194321097 1022.2097 + 95 -229.3830661116 0.341E-03 0.6817091325 0.0194283310 1025.0087 + 96 -229.3830392253 0.339E-03 0.6816674052 0.0194211148 1031.7337 + 100 -229.3829137319 0.318E-03 0.6805119150 0.0194091729 1050.1579 + 103 -229.3828387940 0.312E-03 0.6800542691 0.0193938392 1059.6747 + 104 -229.3828075598 0.311E-03 0.6798110599 0.0193881733 1083.5007 + 105 -229.3828456399 0.310E-03 0.6801006942 0.0193933257 1108.6337 + 111 -229.3828524306 0.294E-03 0.6802624168 0.0193908219 1112.8228 + 113 -229.3828144196 0.291E-03 0.6799869759 0.0193870325 1127.4937 + 114 -229.3828059020 0.288E-03 0.6798509031 0.0193866156 1138.6727 + 120 -229.3827997746 0.281E-03 0.6800927990 0.0193816362 1156.7147 + 121 -229.3828218439 0.279E-03 0.6801816232 0.0193862135 1187.6329 + 123 -229.3828286989 0.275E-03 0.6799676772 0.0193946911 1198.1667 + 124 -229.3829066582 0.270E-03 0.6803413779 0.0194104541 1204.0957 + 125 -229.3829356794 0.270E-03 0.6805431744 0.0194143977 1221.7396 + 126 -229.3828990847 0.270E-03 0.6802570577 0.0194088866 1232.8467 + 137 -229.3828325564 0.252E-03 0.6799440479 0.0193961136 1270.9517 + 139 -229.3827959611 0.258E-03 0.6795201886 0.0193952721 1279.8987 + 141 -229.3828120100 0.255E-03 0.6794652385 0.0194009204 1289.5957 + 142 -229.3828328680 0.254E-03 0.6796707108 0.0194028548 1313.2617 + 147 -229.3828410666 0.243E-03 0.6795272206 0.0194068909 1341.9049 + 151 -229.3828800075 0.239E-03 0.6797362626 0.0194149797 1359.1337 + 153 -229.3828892243 0.238E-03 0.6798750796 0.0194149413 1376.6299 + 156 -229.3828253094 0.236E-03 0.6794812067 0.0194048490 1381.3177 + 157 -229.3828243082 0.235E-03 0.6795038658 0.0194041721 1410.3957 + 161 -229.3828390306 0.231E-03 0.6794969376 0.0194081149 1415.3647 + 163 -229.3827925907 0.219E-03 0.6791275857 0.0194021095 1429.2589 + 164 -229.3828051766 0.218E-03 0.6791398648 0.0194055627 1435.3083 + 167 -229.3828141223 0.216E-03 0.6795135668 0.0194016062 1440.8300 + 169 -229.3828141495 0.214E-03 0.6794681434 0.0194024436 1480.4473 + 175 -229.3828191635 0.211E-03 0.6796800191 0.0194007818 1481.8194 + 180 -229.3828294591 0.207E-03 0.6799592338 0.0193994008 1505.1995 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.388836 GB ] [ VIRT MEM : 10.316635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3571.666637 s ] [ CPU TIME: 252728.659914 s ] <<<<< .. + +* Number of generators 1310709 + +.. >>>>> [ RES MEM : 4.388836 GB ] [ VIRT MEM : 10.316635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3571.669984 s ] [ CPU TIME: 252728.900656 s ] <<<<< .. + +* Number of selectors 1310709 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8538623570383981 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.27297123 +# PT2 -0.10985585 0.00020556 +# rPT2 -0.10776542 0.00020165 +# +# E+PT2 -229.38282709 0.00020556 +# E+rPT2 -229.38073665 0.00020165 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.571132372919633E-003 + E = -229.272971232745 + Variance = 0.680006153201407 + PT norm = 0.139276825158042 + PT2 = -0.109855853586259 + rPT2 = -0.107765416372626 + E+PT2 = -229.382827086331 +/- 2.055610313432050E-004 + E+rPT2 = -229.380736649117 +/- 2.016494288608185E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.951864016234 + Vee = 238.593012841810 + Vecp = 0.000000000000000E+000 + T = 228.977650162890 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1091 -229.44477865 + -0.1121 -229.43816662 + -0.1242 -229.41267424 + -0.1581 -229.40455741 + -0.2092 -229.40412001 + -0.2688 -229.40426882 + -0.3317 -229.40340735 + =========== =================== + +* Number of unique beta determinants 315045 +* Number of unique alpha determinants 330934 + +.. >>>>> [ RES MEM : 4.799576 GB ] [ VIRT MEM : 11.013268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3640.548298 s ] [ CPU TIME: 257599.087086 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.454317476600409 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2729712334 0.002571 0.199E-03 + 2 -229.2739267051 0.002903 0.654E-05 + 3 -229.2739349425 0.002935 0.115E-05 + 4 -229.2739365719 0.002971 0.132E-06 + 5 -229.2739369144 0.002999 0.290E-07 + 6 -229.2739369621 0.003006 0.251E-08 + 7 -229.2739369673 0.003009 0.406E-09 + 8 -229.2739369681 0.003010 0.675E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.769642 GB ] [ VIRT MEM : 13.676777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4170.731613 s ] [ CPU TIME: 294639.169157 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.543182 GB ] [ VIRT MEM : 10.745613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4170.974118 s ] [ CPU TIME: 294645.228060 s ] <<<<< .. + +* Energy of state 1 -229.2739369681365 +* S^2 of state 1 0.3009588973637995E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.535301 GB ] [ VIRT MEM : 10.680874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4199.380172 s ] [ CPU TIME: 295013.189065 s ] <<<<< .. + +* Number of generators 2621394 + +.. >>>>> [ RES MEM : 4.535301 GB ] [ VIRT MEM : 10.680874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4199.386314 s ] [ CPU TIME: 295013.630516 s ] <<<<< .. + +* Number of selectors 2621394 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -229.2739369681365 + +.. >>>>> [ RES MEM : 4.857197 GB ] [ VIRT MEM : 11.003166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4201.020033 s ] [ CPU TIME: 295114.273695 s ] <<<<< .. + +* Number of generators 2621394 + +.. >>>>> [ RES MEM : 4.857197 GB ] [ VIRT MEM : 11.003166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4201.026076 s ] [ CPU TIME: 295114.708246 s ] <<<<< .. + +* Number of selectors 2621394 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 3398654 +* Number of fragmented tasks 29258 +* Number of threads for PT2 72 +* Memory (Gb) 18.30065234892070 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3856158103 0.253E-02 0.6837807149 0.0198308434 317.1755 + 5 -229.3851248965 0.206E-02 0.6818775967 0.0197507561 351.9379 + 6 -229.3851973327 0.166E-02 0.6854834562 0.0196838418 430.9505 + 7 -229.3842951009 0.168E-02 0.6765685088 0.0196021977 461.0120 + 8 -229.3842766266 0.141E-02 0.6748321746 0.0196282000 492.8327 + 9 -229.3840560562 0.126E-02 0.6719959729 0.0196331308 570.7301 + 12 -229.3833110460 0.106E-02 0.6671371075 0.0195269693 629.4520 + 13 -229.3830697455 0.101E-02 0.6658323522 0.0194820505 684.5874 + 15 -229.3829647937 0.871E-03 0.6655641202 0.0194594143 688.4340 + 16 -229.3829527189 0.814E-03 0.6647831329 0.0194722808 697.0640 + 17 -229.3830553162 0.744E-03 0.6675733924 0.0194293436 727.7832 + 18 -229.3829963351 0.704E-03 0.6664921426 0.0194309860 763.6486 + 19 -229.3830155321 0.665E-03 0.6671537033 0.0194264669 858.2969 + 20 -229.3826594163 0.727E-03 0.6650216779 0.0193594235 881.0109 + 22 -229.3827074609 0.677E-03 0.6652964486 0.0193712269 911.0917 + 23 -229.3824982726 0.650E-03 0.6644186327 0.0193240410 912.2121 + 24 -229.3824903798 0.622E-03 0.6650131053 0.0193060343 926.9878 + 25 -229.3827239809 0.641E-03 0.6664837835 0.0193382258 946.4426 + 26 -229.3826400379 0.622E-03 0.6661570834 0.0193162791 956.7240 + 27 -229.3826020957 0.599E-03 0.6655130400 0.0193193850 1025.8539 + 28 -229.3824835722 0.589E-03 0.6644617027 0.0193068761 1037.0180 + 29 -229.3825964999 0.580E-03 0.6649464762 0.0193272499 1089.1660 + 30 -229.3825647769 0.561E-03 0.6645414751 0.0193322497 1096.0730 + 31 -229.3825050329 0.546E-03 0.6644657580 0.0193100874 1182.3232 + 34 -229.3829033887 0.551E-03 0.6689578043 0.0193422664 1236.0140 + 35 -229.3828077188 0.544E-03 0.6684607558 0.0193198012 1240.3751 + 36 -229.3829018103 0.537E-03 0.6695514853 0.0193290588 1262.3865 + 37 -229.3828493931 0.525E-03 0.6688208388 0.0193280270 1286.7860 + 39 -229.3829993575 0.524E-03 0.6696254980 0.0193589716 1309.5087 + 40 -229.3830368220 0.509E-03 0.6698588418 0.0193660402 1345.2399 + 41 -229.3829923230 0.499E-03 0.6700414158 0.0193489515 1354.0700 + 42 -229.3829014834 0.495E-03 0.6696666182 0.0193262169 1409.1045 + 43 -229.3828102022 0.492E-03 0.6692124111 0.0193083569 1433.3209 + 44 -229.3827815165 0.482E-03 0.6691738614 0.0193005629 1442.5809 + 45 -229.3827735167 0.471E-03 0.6692134447 0.0192982964 1469.3244 + 47 -229.3828260668 0.430E-03 0.6698713378 0.0192988005 1499.7171 + 48 -229.3827396719 0.429E-03 0.6690785398 0.0192914749 1509.5099 + 49 -229.3826354767 0.433E-03 0.6682001470 0.0192779760 1559.1804 + 50 -229.3826422270 0.425E-03 0.6681200365 0.0192809638 1572.1272 + 51 -229.3826240812 0.417E-03 0.6681905712 0.0192751898 1582.6369 + 52 -229.3826729312 0.411E-03 0.6689873441 0.0192744231 1613.2301 + 53 -229.3825853716 0.413E-03 0.6683357831 0.0192614172 1634.0659 + 54 -229.3826983584 0.418E-03 0.6686729142 0.0192864301 1659.4499 + 55 -229.3826825999 0.410E-03 0.6688220873 0.0192755794 1666.3419 + 58 -229.3826803479 0.392E-03 0.6692424798 0.0192654197 1701.5739 + 60 -229.3827092121 0.380E-03 0.6696892458 0.0192640997 1733.2089 + 61 -229.3826982399 0.374E-03 0.6698158403 0.0192594521 1737.4416 + 63 -229.3827767549 0.371E-03 0.6701249512 0.0192780116 1745.4249 + 65 -229.3827616260 0.361E-03 0.6700323998 0.0192745856 1790.5548 + 68 -229.3827835782 0.343E-03 0.6707671760 0.0192654664 1798.6449 + 69 -229.3827355167 0.341E-03 0.6705052487 0.0192553980 1866.1276 + 71 -229.3827583248 0.333E-03 0.6708357179 0.0192532248 1873.9389 + 73 -229.3827515619 0.322E-03 0.6707019547 0.0192542082 1892.2040 + 74 -229.3827579476 0.318E-03 0.6713315959 0.0192456683 1919.2666 + 76 -229.3827183147 0.311E-03 0.6707798881 0.0192450482 1934.0769 + 77 -229.3827382724 0.308E-03 0.6710483407 0.0192459102 1959.0959 + 78 -229.3827923027 0.308E-03 0.6713186086 0.0192543665 1992.6064 + 80 -229.3827336383 0.307E-03 0.6709779260 0.0192438126 2001.9680 + 81 -229.3826645142 0.311E-03 0.6703832312 0.0192348827 2032.0109 + 82 -229.3826363800 0.308E-03 0.6700461210 0.0192337574 2035.1426 + 84 -229.3826863387 0.302E-03 0.6702473389 0.0192479571 2049.6049 + 85 -229.3827353824 0.303E-03 0.6706588362 0.0192544990 2102.5647 + 87 -229.3828135342 0.302E-03 0.6712627160 0.0192657492 2130.8416 + 90 -229.3828018738 0.309E-03 0.6708231233 0.0192718953 2141.1882 + 91 -229.3828616560 0.311E-03 0.6713838522 0.0192776939 2158.2201 + 92 -229.3828965173 0.310E-03 0.6719035205 0.0192784934 2179.1851 + 93 -229.3828859950 0.307E-03 0.6718790393 0.0192774485 2215.9159 + 96 -229.3828032984 0.304E-03 0.6714120631 0.0192630004 2248.5173 + 100 -229.3826965528 0.297E-03 0.6704225655 0.0192507573 2267.9008 + 103 -229.3827424462 0.292E-03 0.6711835515 0.0192508534 2321.6882 + 105 -229.3827194985 0.289E-03 0.6707667962 0.0192517050 2342.5250 + 107 -229.3826972342 0.286E-03 0.6705262142 0.0192517387 2364.2550 + 110 -229.3826384459 0.282E-03 0.6700597875 0.0192437790 2420.3997 + 114 -229.3826845528 0.267E-03 0.6706220535 0.0192433932 2439.7942 + 115 -229.3826457322 0.268E-03 0.6704242996 0.0192366011 2471.9759 + 120 -229.3826230877 0.264E-03 0.6704586737 0.0192290924 2515.4541 + 122 -229.3826614480 0.271E-03 0.6711073738 0.0192283775 2539.1679 + 123 -229.3826913695 0.271E-03 0.6713505639 0.0192320690 2577.3930 + 124 -229.3826714904 0.269E-03 0.6712415351 0.0192283093 2597.7659 + 126 -229.3826324353 0.259E-03 0.6713764941 0.0192122502 2609.4738 + 128 -229.3826845991 0.258E-03 0.6720826184 0.0192142172 2668.6929 + 131 -229.3826872470 0.252E-03 0.6720014023 0.0192181840 2687.7501 + 134 -229.3826210248 0.250E-03 0.6714308554 0.0192096551 2698.0360 + 135 -229.3826069083 0.248E-03 0.6713394428 0.0192072565 2718.2109 + 137 -229.3826238479 0.245E-03 0.6714191328 0.0192101986 2747.5613 + 138 -229.3825500226 0.240E-03 0.6711150558 0.0191945942 2784.0519 + 142 -229.3825495868 0.234E-03 0.6710435643 0.0191959449 2812.8819 + 144 -229.3825358019 0.231E-03 0.6709666080 0.0191934560 2829.7724 + 146 -229.3825626506 0.227E-03 0.6714239414 0.0191942229 2841.0567 + 147 -229.3825554457 0.226E-03 0.6713896387 0.0191925736 2892.6320 + 149 -229.3825934629 0.225E-03 0.6718213065 0.0191954539 2901.5150 + 153 -229.3826167502 0.220E-03 0.6722542187 0.0191943318 2922.5335 + 154 -229.3826073911 0.219E-03 0.6721438076 0.0191939142 2968.8380 + 156 -229.3826072953 0.218E-03 0.6722636441 0.0191913985 2984.7996 + 158 -229.3826068747 0.215E-03 0.6721135713 0.0191934571 2996.2059 + 159 -229.3825904188 0.214E-03 0.6720663612 0.0191901802 3007.2635 + 160 -229.3825815558 0.213E-03 0.6719563348 0.0191897750 3023.1379 + 162 -229.3825937732 0.199E-03 0.6722890154 0.0191869389 3030.5932 + 163 -229.3825841338 0.198E-03 0.6723117483 0.0191832379 3047.3829 + 165 -229.3825476629 0.198E-03 0.6719332522 0.0191799744 3063.7265 + 168 -229.3825285082 0.195E-03 0.6718734214 0.0191750975 3092.3376 + 169 -229.3825275467 0.194E-03 0.6717614360 0.0191770217 3101.2573 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.419476 GB ] [ VIRT MEM : 11.870895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7313.175024 s ] [ CPU TIME: 515560.915301 s ] <<<<< .. + +* Number of generators 2621394 + +.. >>>>> [ RES MEM : 5.419476 GB ] [ VIRT MEM : 11.870895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7313.181086 s ] [ CPU TIME: 515561.351075 s ] <<<<< .. + +* Number of selectors 2621394 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8554499183578165 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.27393697 +# PT2 -0.10860369 0.00019291 +# rPT2 -0.10656008 0.00018928 +# +# E+PT2 -229.38254066 0.00019291 +# E+rPT2 -229.38049704 0.00018928 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.009588973637995E-003 + E = -229.273936968136 + Variance = 0.671902249712991 + PT norm = 0.138484804817962 + PT2 = -0.108603688944592 + rPT2 = -0.106560075431374 + E+PT2 = -229.382540657081 +/- 1.929148074235996E-004 + E+rPT2 = -229.380497043568 +/- 1.892846976991322E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.953160197693 + Vee = 238.591118057507 + Vecp = 0.000000000000000E+000 + T = 228.979875393261 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1078 -229.35931434 + -0.1091 -229.40428200 + -0.1121 -229.42544134 + -0.1242 -229.41210579 + -0.1581 -229.40478478 + -0.2092 -229.40426862 + -0.2688 -229.40436651 + =========== =================== + +* Number of unique beta determinants 592108 +* Number of unique alpha determinants 611668 + +.. >>>>> [ RES MEM : 5.336723 GB ] [ VIRT MEM : 11.994423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7504.054743 s ] [ CPU TIME: 528862.885056 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 8.760211784392595 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2739369683 0.003010 0.213E-03 + 2 -229.2749788976 0.003327 0.659E-05 + 3 -229.2749872060 0.003337 0.110E-05 + 4 -229.2749888335 0.003353 0.134E-06 + 5 -229.2749892051 0.003367 0.317E-07 + 6 -229.2749892698 0.003369 0.660E-08 + 7 -229.2749892820 0.003371 0.117E-08 + 8 -229.2749892859 0.003371 0.288E-09 + 9 -229.2749892867 0.003371 0.407E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.440861 GB ] [ VIRT MEM : 18.277954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9177.400602 s ] [ CPU TIME: 645360.573797 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.597317 GB ] [ VIRT MEM : 12.260361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9177.880992 s ] [ CPU TIME: 645367.529966 s ] <<<<< .. + +* Energy of state 1 -229.2749892866546 +* S^2 of state 1 0.3371055665245199E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.228451 GB ] [ VIRT MEM : 11.885296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9235.447794 s ] [ CPU TIME: 646055.438881 s ] <<<<< .. + +* Number of generators 5242717 + +.. >>>>> [ RES MEM : 5.228451 GB ] [ VIRT MEM : 11.885296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9235.459589 s ] [ CPU TIME: 646056.286310 s ] <<<<< .. + +* Number of selectors 5242717 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -229.2749892866546 + +.. >>>>> [ RES MEM : 6.212944 GB ] [ VIRT MEM : 12.872131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9238.970989 s ] [ CPU TIME: 646235.804658 s ] <<<<< .. + +* Number of generators 5242717 + +.. >>>>> [ RES MEM : 6.212944 GB ] [ VIRT MEM : 12.872131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9238.982157 s ] [ CPU TIME: 646235.815739 s ] <<<<< .. + +* Number of selectors 5242717 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 6547655 +* Number of fragmented tasks 29397 +* Number of threads for PT2 72 +* Memory (Gb) 18.57659310322255 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3827073171 0.315E-02 0.6782755052 0.0188399491 639.7125 + 4 -229.3825951502 0.226E-02 0.6736338135 0.0189037295 730.9495 + 5 -229.3819584870 0.184E-02 0.6640642900 0.0189115460 782.9905 + 6 -229.3826209207 0.164E-02 0.6691027458 0.0189736182 900.6757 + 7 -229.3821616898 0.145E-02 0.6628276940 0.0189577620 1037.9280 + 8 -229.3824976403 0.133E-02 0.6649256781 0.0190269587 1121.6186 + 9 -229.3825552049 0.117E-02 0.6669998724 0.0189909527 1224.9266 + 10 -229.3825250746 0.104E-02 0.6666973239 0.0189729917 1233.9079 + 11 -229.3829459249 0.103E-02 0.6696703820 0.0190453243 1316.7996 + 12 -229.3831495750 0.958E-03 0.6716171637 0.0190426952 1434.2556 + 13 -229.3828014995 0.949E-03 0.6687338658 0.0189993861 1487.0410 + 14 -229.3828981711 0.882E-03 0.6684816053 0.0190330002 1613.3400 + 15 -229.3827868995 0.828E-03 0.6674405699 0.0190113535 1675.8177 + 17 -229.3826687410 0.753E-03 0.6672430851 0.0189709795 1703.6297 + 18 -229.3824712220 0.737E-03 0.6663667215 0.0189363545 1836.5186 + 19 -229.3825567985 0.702E-03 0.6674432828 0.0189480435 1885.1026 + 20 -229.3823559014 0.696E-03 0.6659063360 0.0189212171 2026.2465 + 22 -229.3820808123 0.661E-03 0.6646947792 0.0188670005 2101.5865 + 23 -229.3821166835 0.635E-03 0.6653782645 0.0188624670 2166.8956 + 24 -229.3823412339 0.649E-03 0.6669392481 0.0189017226 2227.8606 + 25 -229.3822737492 0.626E-03 0.6665205419 0.0188862877 2263.4700 + 26 -229.3822921880 0.602E-03 0.6665447230 0.0188936774 2302.5956 + 27 -229.3822413237 0.581E-03 0.6656047230 0.0188981548 2399.4364 + 28 -229.3822079228 0.561E-03 0.6652002754 0.0189027363 2499.6925 + 29 -229.3822769268 0.545E-03 0.6659651553 0.0189024668 2581.7984 + 30 -229.3823780831 0.536E-03 0.6661550523 0.0189331551 2689.6426 + 31 -229.3822424464 0.536E-03 0.6651830205 0.0189112898 2712.7237 + 32 -229.3823713454 0.501E-03 0.6653378553 0.0189513393 2844.4567 + 33 -229.3823794454 0.486E-03 0.6652911837 0.0189584305 2933.4565 + 34 -229.3824243338 0.473E-03 0.6653436272 0.0189648163 2984.4616 + 35 -229.3825137796 0.468E-03 0.6663342252 0.0189725348 3049.4435 + 36 -229.3825377831 0.456E-03 0.6659625926 0.0189867613 3081.0006 + 37 -229.3825426990 0.443E-03 0.6663235617 0.0189754016 3091.6758 + 38 -229.3824589235 0.439E-03 0.6653150663 0.0189717965 3128.6416 + 39 -229.3825130338 0.431E-03 0.6660749379 0.0189719252 3200.7125 + 40 -229.3825419697 0.419E-03 0.6664740950 0.0189693935 3246.7812 + 41 -229.3825821309 0.410E-03 0.6665212336 0.0189808414 3317.4696 + 42 -229.3825394481 0.403E-03 0.6664190003 0.0189697604 3444.0004 + 43 -229.3824980721 0.395E-03 0.6666487505 0.0189539181 3530.6327 + 44 -229.3825684507 0.393E-03 0.6670522412 0.0189624842 3541.0592 + 45 -229.3825970157 0.385E-03 0.6673181477 0.0189635303 3548.1875 + 47 -229.3824101318 0.392E-03 0.6663370156 0.0189241080 3664.2026 + 48 -229.3825036910 0.395E-03 0.6667260410 0.0189447212 3718.8645 + 50 -229.3825175129 0.391E-03 0.6667426915 0.0189522482 3781.0138 + 51 -229.3825831010 0.389E-03 0.6673059028 0.0189611815 3855.5371 + 52 -229.3825451434 0.383E-03 0.6668921224 0.0189582317 3915.1006 + 53 -229.3825412091 0.376E-03 0.6669596453 0.0189544869 3931.6307 + 54 -229.3824728903 0.367E-03 0.6664788858 0.0189423234 3969.8335 + 55 -229.3824188379 0.364E-03 0.6664194060 0.0189271708 4036.1525 + 58 -229.3826595625 0.386E-03 0.6689124038 0.0189543129 4141.2104 + 61 -229.3825495451 0.376E-03 0.6682023762 0.0189386005 4213.0726 + 62 -229.3825701358 0.370E-03 0.6679130216 0.0189520568 4236.6137 + 63 -229.3826296613 0.369E-03 0.6682623554 0.0189615123 4319.3576 + 67 -229.3825754593 0.359E-03 0.6682883936 0.0189459575 4332.4039 + 68 -229.3824917560 0.364E-03 0.6675138478 0.0189379329 4414.1506 + 69 -229.3825423989 0.362E-03 0.6681696824 0.0189395063 4463.3848 + 71 -229.3825942142 0.354E-03 0.6689685918 0.0189402879 4543.3656 + 72 -229.3825710852 0.349E-03 0.6688032462 0.0189381957 4545.3798 + 73 -229.3824984457 0.344E-03 0.6682045395 0.0189289572 4558.8027 + 74 -229.3825331633 0.342E-03 0.6686598828 0.0189290747 4666.8433 + 75 -229.3825447126 0.337E-03 0.6686536512 0.0189337644 4694.6513 + 76 -229.3824772942 0.339E-03 0.6681256342 0.0189244161 4740.6487 + 77 -229.3824374003 0.337E-03 0.6677203759 0.0189219056 4760.3796 + 78 -229.3824523128 0.333E-03 0.6677379780 0.0189254829 4902.9356 + 80 -229.3823635449 0.331E-03 0.6670943645 0.0189111598 4908.4736 + 82 -229.3822864065 0.330E-03 0.6663930406 0.0189021347 4936.6237 + 84 -229.3822023438 0.332E-03 0.6657216466 0.0188921771 4976.6866 + 85 -229.3821990247 0.328E-03 0.6655803963 0.0188938553 5014.9015 + 86 -229.3822252325 0.325E-03 0.6656636125 0.0188988006 5085.9876 + 87 -229.3822551933 0.323E-03 0.6658685510 0.0189026629 5163.7376 + 89 -229.3822798780 0.326E-03 0.6659444229 0.0189068931 5173.1618 + 91 -229.3823179841 0.321E-03 0.6662747759 0.0189124881 5210.3915 + 92 -229.3822218288 0.310E-03 0.6655842734 0.0188940874 5246.3816 + 93 -229.3822454601 0.308E-03 0.6656511872 0.0188989473 5372.2000 + 96 -229.3822438207 0.301E-03 0.6654355632 0.0189017499 5389.6640 + 97 -229.3822664916 0.298E-03 0.6657499388 0.0189037479 5445.4747 + 98 -229.3822479259 0.296E-03 0.6654743783 0.0189035859 5458.4558 + 100 -229.3822497092 0.290E-03 0.6656214769 0.0189025525 5485.2086 + 103 -229.3823224223 0.278E-03 0.6658078019 0.0189180501 5551.3416 + 104 -229.3822883651 0.277E-03 0.6655331074 0.0189139695 5666.9313 + 105 -229.3822840230 0.275E-03 0.6653113719 0.0189171356 5669.8196 + 106 -229.3823044780 0.273E-03 0.6655881870 0.0189179108 5673.0895 + 107 -229.3823206851 0.271E-03 0.6656505953 0.0189222845 5708.8205 + 110 -229.3823317317 0.268E-03 0.6656780018 0.0189241405 5749.4084 + 111 -229.3823531830 0.266E-03 0.6657637919 0.0189284989 5800.3692 + 112 -229.3822737028 0.274E-03 0.6651296193 0.0189184019 5810.4412 + 113 -229.3822494127 0.273E-03 0.6647952837 0.0189175687 5869.4586 + 115 -229.3822575385 0.268E-03 0.6646930231 0.0189215748 5895.8035 + 116 -229.3822824169 0.267E-03 0.6649866908 0.0189231027 5921.9666 + 118 -229.3823015097 0.263E-03 0.6650840758 0.0189266097 5967.8226 + 120 -229.3823113704 0.260E-03 0.6652745648 0.0189264710 6018.8736 + 121 -229.3822802918 0.260E-03 0.6650131618 0.0189227131 6021.5240 + 122 -229.3823088470 0.259E-03 0.6652591029 0.0189259949 6044.2078 + 123 -229.3823626694 0.263E-03 0.6660439363 0.0189267788 6134.0832 + 124 -229.3823490834 0.261E-03 0.6660053475 0.0189234252 6171.8376 + 125 -229.3823740730 0.260E-03 0.6664209413 0.0189228230 6219.5514 + 126 -229.3823527920 0.259E-03 0.6663272466 0.0189189264 6268.0421 + 128 -229.3822985392 0.250E-03 0.6661983943 0.0189053175 6334.8756 + 131 -229.3823528754 0.248E-03 0.6667549959 0.0189093816 6388.4538 + 132 -229.3823492626 0.246E-03 0.6665523041 0.0189129997 6421.2066 + 134 -229.3824265106 0.249E-03 0.6671354081 0.0189243572 6428.3540 + 136 -229.3823897376 0.246E-03 0.6669346312 0.0189168889 6461.9788 + 137 -229.3823867128 0.245E-03 0.6668928024 0.0189160939 6534.6982 + 138 -229.3823644586 0.244E-03 0.6667014749 0.0189135381 6550.7936 + 139 -229.3823747457 0.242E-03 0.6667524210 0.0189156734 6566.2866 + 141 -229.3824604782 0.234E-03 0.6676599723 0.0189226251 6584.4738 + 142 -229.3824811477 0.233E-03 0.6676266516 0.0189290988 6650.7619 + 143 -229.3824954862 0.232E-03 0.6676641385 0.0189326803 6686.2927 + 144 -229.3825300324 0.233E-03 0.6678435884 0.0189394443 6698.3258 + 145 -229.3825322460 0.231E-03 0.6679186553 0.0189390841 6715.4854 + 146 -229.3825344446 0.229E-03 0.6679819802 0.0189380368 6727.7070 + 147 -229.3825208175 0.228E-03 0.6679447320 0.0189342564 6793.6716 + 148 -229.3825000657 0.228E-03 0.6677904480 0.0189310548 6821.7455 + 149 -229.3824855915 0.227E-03 0.6677215257 0.0189287649 6832.5985 + 151 -229.3825438862 0.219E-03 0.6685440417 0.0189261506 6836.6281 + 152 -229.3825406738 0.217E-03 0.6685147141 0.0189257614 6954.1805 + 154 -229.3826022772 0.219E-03 0.6691002484 0.0189333312 6988.9865 + 155 -229.3826256896 0.219E-03 0.6692696980 0.0189360987 7033.7265 + 156 -229.3826123488 0.218E-03 0.6690992012 0.0189353324 7087.9226 + 159 -229.3826465809 0.216E-03 0.6694017487 0.0189397172 7142.7713 + 160 -229.3826516109 0.215E-03 0.6695103562 0.0189388538 7168.4576 + 161 -229.3826578976 0.214E-03 0.6694817338 0.0189415213 7204.0533 + 163 -229.3826792152 0.211E-03 0.6697112715 0.0189420677 7244.7063 + 165 -229.3826987917 0.212E-03 0.6699096723 0.0189434212 7267.3928 + 167 -229.3826721277 0.210E-03 0.6697102722 0.0189393461 7282.0874 + 168 -229.3826533695 0.210E-03 0.6695939177 0.0189360122 7296.4054 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.222557 GB ] [ VIRT MEM : 13.066456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16555.775083 s ] [ CPU TIME: 1165492.512565 s ] <<<<< .. + +* Number of generators 5242717 + +.. >>>>> [ RES MEM : 7.222557 GB ] [ VIRT MEM : 13.066456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16555.786869 s ] [ CPU TIME: 1165492.524273 s ] <<<<< .. + +* Number of selectors 5242717 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8566967088583082 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.27498929 +# PT2 -0.10766408 0.00020973 +# rPT2 -0.10566324 0.00020583 +# +# E+PT2 -229.38265337 0.00020973 +# E+rPT2 -229.38065253 0.00020583 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.371055665245199E-003 + E = -229.274989286655 + Variance = 0.669593917669929 + PT norm = 0.137608183619500 + PT2 = -0.107664082868628 + rPT2 = -0.105663242421149 + E+PT2 = -229.382653369523 +/- 2.097305700912395E-004 + E+rPT2 = -229.380652529076 +/- 2.058329154925058E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.954067471566 + Vee = 238.588687789252 + Vecp = 0.000000000000000E+000 + T = 228.982160616870 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1066 -229.39897155 + -0.1078 -229.37541730 + -0.1091 -229.39858396 + -0.1121 -229.41886501 + -0.1242 -229.41150966 + -0.1581 -229.40488627 + -0.2092 -229.40434532 + =========== =================== + +* Number of unique beta determinants 1054188 +* Number of unique alpha determinants 1096811 + +.. >>>>> [ RES MEM : 8.700363 GB ] [ VIRT MEM : 16.243931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17175.239030 s ] [ CPU TIME: 1208342.313274 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 72 +* Memory(Gb) 17.14652450382710 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2749892869 0.003371 0.225E-03 + 2 -229.2761378602 0.003803 0.573E-05 + 3 -229.2761449788 0.003810 0.926E-06 + 4 -229.2761461798 0.003819 0.478E-07 + 5 -229.2761463177 0.003826 0.137E-07 + 6 -229.2761463466 0.003829 0.289E-08 + 7 -229.2761463523 0.003829 0.315E-09 + 8 -229.2761463533 0.003830 0.637E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.911366 GB ] [ VIRT MEM : 28.264938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22080.242919 s ] [ CPU TIME: 1547658.189598 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.692760 GB ] [ VIRT MEM : 16.231720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22081.132146 s ] [ CPU TIME: 1547665.015603 s ] <<<<< .. + +* Energy of state 1 -229.2761463532549 +* S^2 of state 1 0.3829526238742140E-02 +* Saved determinants 10485760 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.525425 GB ] [ VIRT MEM : 13.109577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22197.833093 s ] [ CPU TIME: 1549010.005091 s ] <<<<< .. + +* Number of generators 10485407 + +.. >>>>> [ RES MEM : 7.525425 GB ] [ VIRT MEM : 13.109577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22197.856201 s ] [ CPU TIME: 1549011.664822 s ] <<<<< .. + +* Number of selectors 10485407 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.2761463532549 + +.. >>>>> [ RES MEM : 8.580669 GB ] [ VIRT MEM : 14.167522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22204.820742 s ] [ CPU TIME: 1549366.299452 s ] <<<<< .. + +* Number of generators 10485407 + +.. >>>>> [ RES MEM : 8.580669 GB ] [ VIRT MEM : 14.167522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22204.842838 s ] [ CPU TIME: 1549366.321436 s ] <<<<< .. + +* Number of selectors 10485407 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* Number of tasks 12026967 +* Number of fragmented tasks 29495 +* Number of threads for PT2 72 +* Memory (Gb) 18.33211091492325 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3789484332 0.999E-03 0.6367567113 0.0180582898 936.5615 + 4 -229.3800131135 0.167E-02 0.6465898158 0.0182285466 1219.4072 + 5 -229.3793670939 0.144E-02 0.6377076206 0.0182415852 1400.4981 + 6 -229.3800425195 0.136E-02 0.6451175671 0.0182572924 1603.2030 + 7 -229.3813794416 0.180E-02 0.6525549923 0.0185130991 1817.7364 + 8 -229.3807370419 0.172E-02 0.6477743368 0.0184115954 1997.9918 + 9 -229.3808542653 0.152E-02 0.6476650031 0.0184412856 2225.7520 + 10 -229.3808729238 0.135E-02 0.6476590798 0.0184463141 2294.3539 + 11 -229.3808153045 0.122E-02 0.6441800182 0.0185202122 2380.6499 + 12 -229.3813264128 0.118E-02 0.6493488785 0.0185470678 2561.8179 + 13 -229.3813394025 0.108E-02 0.6498495747 0.0185279205 2782.7659 + 14 -229.3813352290 0.100E-02 0.6494621449 0.0185493897 2972.5989 + 15 -229.3811773680 0.945E-03 0.6495141836 0.0184928352 3079.2739 + 17 -229.3816472925 0.904E-03 0.6529877564 0.0185617230 3167.9722 + 18 -229.3819328186 0.860E-03 0.6547275007 0.0186361243 3422.3002 + 19 -229.3816273325 0.870E-03 0.6532615140 0.0185816745 3579.7729 + 20 -229.3817582555 0.835E-03 0.6545341298 0.0185892751 3738.8793 + 21 -229.3817226444 0.795E-03 0.6540284627 0.0185912770 3804.9960 + 22 -229.3818678400 0.771E-03 0.6551939384 0.0186050849 3959.8074 + 23 -229.3814581071 0.845E-03 0.6521863248 0.0185436281 4061.3203 + 24 -229.3815179950 0.835E-03 0.6527154772 0.0185470456 4143.2563 + 25 -229.3815267801 0.801E-03 0.6529350807 0.0185421431 4220.9999 + 27 -229.3814750782 0.775E-03 0.6527137301 0.0185295397 4424.6366 + 28 -229.3816091201 0.758E-03 0.6531267131 0.0185617239 4626.6133 + 29 -229.3817390400 0.743E-03 0.6540601633 0.0185757916 4758.7476 + 30 -229.3817223738 0.718E-03 0.6540873760 0.0185762224 4958.6741 + 31 -229.3816868884 0.695E-03 0.6543447994 0.0185573771 5041.8509 + 32 -229.3818548911 0.694E-03 0.6559472432 0.0185733674 5247.9070 + 33 -229.3820529329 0.665E-03 0.6570539167 0.0186126725 5358.7746 + 34 -229.3820343137 0.646E-03 0.6570215289 0.0186124416 5515.0099 + 35 -229.3820079387 0.627E-03 0.6568711097 0.0186096468 5637.8251 + 36 -229.3819944191 0.610E-03 0.6562367364 0.0186166902 5735.9889 + 37 -229.3818949751 0.601E-03 0.6555067373 0.0186000315 5785.7979 + 38 -229.3818800761 0.585E-03 0.6552764275 0.0186016454 5810.9080 + 39 -229.3820756468 0.587E-03 0.6563411761 0.0186347446 5982.8598 + 40 -229.3821896251 0.584E-03 0.6573180409 0.0186492219 5990.1530 + 41 -229.3823351921 0.588E-03 0.6587649198 0.0186622374 6159.5909 + 42 -229.3826239789 0.643E-03 0.6614799592 0.0186949766 6409.5894 + 43 -229.3826428566 0.628E-03 0.6614341175 0.0187030795 6551.3749 + 45 -229.3828030743 0.619E-03 0.6628565309 0.0187191663 6636.0641 + 47 -229.3829163771 0.595E-03 0.6633488840 0.0187445958 6840.0797 + 48 -229.3829318763 0.582E-03 0.6632937630 0.0187536076 6859.8661 + 49 -229.3828582636 0.575E-03 0.6625123580 0.0187485153 6955.3139 + 50 -229.3828766392 0.564E-03 0.6629079902 0.0187479450 7154.5219 + 51 -229.3828919042 0.553E-03 0.6632779001 0.0187446174 7174.5292 + 52 -229.3828388808 0.544E-03 0.6629743121 0.0187359836 7287.3660 + 53 -229.3827495601 0.541E-03 0.6623519813 0.0187209120 7319.2537 + 54 -229.3828500128 0.541E-03 0.6631708170 0.0187333485 7477.3733 + 55 -229.3828346949 0.520E-03 0.6632328622 0.0187259754 7568.3500 + 56 -229.3827653318 0.515E-03 0.6630151532 0.0187122017 7587.3757 + 58 -229.3827251178 0.500E-03 0.6629249775 0.0187031441 7676.2596 + 59 -229.3827571986 0.492E-03 0.6634415157 0.0187016409 7700.7584 + 60 -229.3827634430 0.484E-03 0.6632754592 0.0187073633 7798.2101 + 61 -229.3828826303 0.491E-03 0.6647070367 0.0187146951 7830.0589 + 62 -229.3828977184 0.483E-03 0.6646750284 0.0187189797 7916.7134 + 63 -229.3828967005 0.475E-03 0.6647716898 0.0187157478 8109.8990 + 68 -229.3829928342 0.443E-03 0.6657934285 0.0187246148 8281.3847 + 69 -229.3830555958 0.441E-03 0.6662591724 0.0187340008 8297.9653 + 70 -229.3830586252 0.434E-03 0.6662371667 0.0187351000 8369.0000 + 71 -229.3830751581 0.428E-03 0.6663461282 0.0187376849 8527.0981 + 74 -229.3831270052 0.415E-03 0.6667971970 0.0187411294 8646.2886 + 75 -229.3831184435 0.398E-03 0.6668420910 0.0187378481 8698.5905 + 76 -229.3831136635 0.393E-03 0.6667001600 0.0187382974 8794.9069 + 77 -229.3831031749 0.388E-03 0.6664090320 0.0187404682 8919.7729 + 78 -229.3831118526 0.383E-03 0.6663477893 0.0187436298 8961.0339 + 79 -229.3831219341 0.378E-03 0.6665138692 0.0187410939 9003.0429 + 80 -229.3831485190 0.375E-03 0.6665447361 0.0187492549 9168.5599 + 82 -229.3831828432 0.366E-03 0.6671845747 0.0187470475 9251.6332 + 83 -229.3831925165 0.362E-03 0.6671335507 0.0187514437 9270.6910 + 84 -229.3832430157 0.361E-03 0.6674821913 0.0187608083 9356.7489 + 85 -229.3832223232 0.357E-03 0.6673778673 0.0187570498 9387.5632 + 86 -229.3831521131 0.334E-03 0.6663951654 0.0187626831 9497.3570 + 87 -229.3831373608 0.331E-03 0.6660724247 0.0187644436 9587.9390 + 89 -229.3831781521 0.324E-03 0.6665663686 0.0187681479 9682.3927 + 91 -229.3830722891 0.326E-03 0.6655533583 0.0187586451 9864.5050 + 92 -229.3830758844 0.322E-03 0.6653975963 0.0187629848 9882.3447 + 93 -229.3830976905 0.320E-03 0.6654475983 0.0187679535 9994.4908 + 96 -229.3830587017 0.301E-03 0.6648634198 0.0187690269 10124.3503 + 97 -229.3830443907 0.298E-03 0.6649436790 0.0187622334 10203.1549 + 98 -229.3830309838 0.295E-03 0.6648112324 0.0187610127 10220.8659 + 101 -229.3831692158 0.308E-03 0.6663489203 0.0187723870 10357.5600 + 103 -229.3832327511 0.306E-03 0.6671993488 0.0187754761 10410.1054 + 104 -229.3832502518 0.304E-03 0.6675735697 0.0187753300 10560.3640 + 105 -229.3832329992 0.305E-03 0.6673308632 0.0187753529 10614.3150 + 106 -229.3832672035 0.304E-03 0.6676440397 0.0187785950 10641.7169 + 107 -229.3833119189 0.304E-03 0.6676347021 0.0187939804 10701.8630 + 109 -229.3832504752 0.302E-03 0.6673079719 0.0187802494 10748.9034 + 110 -229.3832368801 0.300E-03 0.6671888458 0.0187799554 10819.5862 + 111 -229.3832294527 0.297E-03 0.6672502160 0.0187766141 10900.3423 + 112 -229.3832275808 0.294E-03 0.6671286125 0.0187776293 10924.7437 + 113 -229.3832247649 0.292E-03 0.6670882786 0.0187772305 10982.9342 + 114 -229.3832491535 0.290E-03 0.6672087600 0.0187818950 10998.6182 + 115 -229.3831701371 0.298E-03 0.6665899088 0.0187713409 11141.5676 + 117 -229.3831193904 0.290E-03 0.6663430198 0.0187612750 11152.0095 + 119 -229.3831422054 0.286E-03 0.6665933496 0.0187641179 11225.1203 + 120 -229.3831239083 0.284E-03 0.6665207794 0.0187599507 11313.9041 + 122 -229.3830940503 0.280E-03 0.6664706561 0.0187525195 11379.2864 + 123 -229.3831013762 0.278E-03 0.6664846837 0.0187545738 11493.6161 + 124 -229.3831466178 0.280E-03 0.6667002765 0.0187633217 11593.0005 + 125 -229.3831540194 0.277E-03 0.6668832568 0.0187616987 11726.8390 + 126 -229.3831234342 0.277E-03 0.6666452232 0.0187580486 11809.1729 + 128 -229.3831070613 0.273E-03 0.6664471549 0.0187581789 11928.1013 + 131 -229.3831541273 0.288E-03 0.6663285654 0.0187718950 12037.7463 + 134 -229.3832345411 0.288E-03 0.6664579500 0.0187936760 12114.8727 + 135 -229.3832268653 0.286E-03 0.6663987380 0.0187923894 12140.0859 + 137 -229.3832266939 0.283E-03 0.6663112308 0.0187947085 12338.5518 + 138 -229.3832466500 0.281E-03 0.6664976826 0.0187960538 12383.3319 + 139 -229.3832094113 0.282E-03 0.6662368523 0.0187908080 12395.3169 + 141 -229.3831772985 0.271E-03 0.6661561782 0.0187822371 12443.1571 + 142 -229.3831718255 0.269E-03 0.6661252766 0.0187810811 12513.0760 + 143 -229.3831464887 0.268E-03 0.6659181972 0.0187780302 12565.5409 + 144 -229.3831491599 0.266E-03 0.6659947884 0.0187770439 12608.9311 + 145 -229.3831744167 0.266E-03 0.6661571511 0.0187811375 12686.8771 + 146 -229.3832098918 0.266E-03 0.6664173742 0.0187864991 12723.8854 + 147 -229.3831975476 0.265E-03 0.6665574557 0.0187815291 12807.0451 + 149 -229.3832266302 0.267E-03 0.6667063539 0.0187892238 12880.0989 + 150 -229.3832173832 0.265E-03 0.6666963439 0.0187869680 12963.5354 + 152 -229.3832219287 0.262E-03 0.6667221738 0.0187883059 13053.2219 + 153 -229.3832322074 0.260E-03 0.6668168548 0.0187890262 13064.3778 + 154 -229.3832157845 0.259E-03 0.6667011140 0.0187869926 13130.3570 + 155 -229.3832280837 0.258E-03 0.6668740595 0.0187862882 13244.5839 + 157 -229.3832059004 0.255E-03 0.6665452790 0.0187868208 13410.7659 + 159 -229.3832451197 0.254E-03 0.6668544332 0.0187927830 13441.6441 + 160 -229.3832282968 0.253E-03 0.6666781923 0.0187919219 13470.3285 + 161 -229.3832224096 0.251E-03 0.6665453617 0.0187922992 13514.1510 + 162 -229.3832606165 0.249E-03 0.6669411527 0.0187966419 13531.5110 + 163 -229.3832498597 0.248E-03 0.6668187949 0.0187956273 13687.9181 + 165 -229.3832356811 0.245E-03 0.6666962082 0.0187935442 13723.3740 + 168 -229.3832098577 0.241E-03 0.6667300346 0.0187872928 13852.4549 + 170 -229.3831978137 0.239E-03 0.6667324006 0.0187846606 13905.4407 + 171 -229.3831912891 0.238E-03 0.6667748467 0.0187819507 14023.6002 + 172 -229.3831775307 0.237E-03 0.6665727723 0.0187818504 14080.3086 + 173 -229.3832245298 0.240E-03 0.6667664405 0.0187924292 14103.4709 + 174 -229.3832176166 0.239E-03 0.6667268857 0.0187913309 14113.8260 + 175 -229.3831912812 0.239E-03 0.6665235417 0.0187877958 14206.7750 + 177 -229.3831565735 0.238E-03 0.6662235601 0.0187836378 14281.8636 + 179 -229.3831528636 0.235E-03 0.6663217437 0.0187798724 14318.1812 + 181 -229.3831725483 0.229E-03 0.6660582121 0.0187907232 14415.4479 + 182 -229.3831533316 0.229E-03 0.6658243059 0.0187899242 14502.7193 + 184 -229.3831548803 0.230E-03 0.6657036378 0.0187932785 14538.8950 + 186 -229.3831837424 0.228E-03 0.6659548987 0.0187960127 14604.9709 + 188 -229.3831680306 0.226E-03 0.6658609472 0.0187929372 14637.4957 + 190 -229.3831295576 0.219E-03 0.6652893739 0.0187926207 14742.5561 + 191 -229.3831303999 0.218E-03 0.6653873446 0.0187915582 14836.7734 + 193 -229.3831156241 0.216E-03 0.6651532479 0.0187916965 14842.5029 + 194 -229.3831146895 0.215E-03 0.6651026316 0.0187926091 14921.8660 + 196 -229.3830907107 0.214E-03 0.6650313875 0.0187863551 14935.1103 + 197 -229.3830927206 0.212E-03 0.6650516869 0.0187862200 14966.8375 + 198 -229.3830799284 0.212E-03 0.6649196985 0.0187850276 15060.6425 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.222240 GB ] [ VIRT MEM : 17.084007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37302.371792 s ] [ CPU TIME: 2614889.516756 s ] <<<<< .. + +* Number of generators 10485407 + +.. >>>>> [ RES MEM : 11.222240 GB ] [ VIRT MEM : 17.084007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37302.393933 s ] [ CPU TIME: 2614889.538793 s ] <<<<< .. + +* Number of selectors 10485407 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.27614635 +# PT2 -0.10691636 0.00021018 +# rPT2 -0.10494516 0.00020631 +# +# E+PT2 -229.38306271 0.00021018 +# E+rPT2 -229.38109152 0.00020631 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.829526238742140E-003 + E = -229.276146353255 + Variance = 0.664771952328663 + PT norm = 0.137051299807862 + PT2 = -0.106916355377843 + rPT2 = -0.104945164190283 + E+PT2 = -229.383062708633 +/- 2.101810726052865E-004 + E+rPT2 = -229.381091517445 +/- 2.063060146064670E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.954954531113 + Vee = 238.585935482151 + Vecp = 0.000000000000000E+000 + T = 228.984642916918 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1057 -229.44524846 + -0.1066 -229.41882493 + -0.1078 -229.39241196 + -0.1091 -229.40297245 + -0.1121 -229.41767143 + -0.1242 -229.41165742 + -0.1581 -229.40514385 + =========== =================== + +Wall time: 10:22:08 + diff --git a/furan/cc-pvdz/furan.natorb.out b/furan/cc-pvdz/furan.natorb.out new file mode 100644 index 0000000..b0902b0 --- /dev/null +++ b/furan/cc-pvdz/furan.natorb.out @@ -0,0 +1,214 @@ +Date: 16/10/2020 20:23:44 +=============== +Quantum Package +=============== + +Git Commit: Fixed NaN bug in DIIS +Git Date : Wed Sep 2 18:48:45 2020 +0200 +Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 +EZFIO Dir : furan + + +Task server running : tcp://172.28.1.54:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.022081 s ] [ CPU TIME: 0.030988 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031892 s ] [ CPU TIME: 0.031546 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046023 s ] [ CPU TIME: 0.032761 s ] <<<<< .. + +* mo_num 90 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017624 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.071254 s ] [ CPU TIME: 0.033775 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.154463 s ] [ CPU TIME: 3.648086 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.178096 s ] [ CPU TIME: 5.181218 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 10485760 +* Dimension of the psi arrays 10485760 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1054188 +* Number of unique alpha determinants 1096811 + Read psi_coef 10485760 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.224270 GB ] [ VIRT MEM : 7.211658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.782538 s ] [ CPU TIME: 2575.323917 s ] <<<<< .. + +* Number of active MOs 85 +* Number of core MOs 5 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 5 + 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 + Core, Inactive and Active MOs: + 1 2 3 4 5 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 + +.. >>>>> [ RES MEM : 2.224277 GB ] [ VIRT MEM : 7.211658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.799221 s ] [ CPU TIME: 2576.507488 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 2.0000000000 10.0000000000 + 6 1.9894876688 11.9894876688 + 7 1.9861609933 13.9756486622 + 8 1.9840232467 15.9596719088 + 9 1.9798778670 17.9395497758 + 10 1.9794432707 19.9189930465 + 11 1.9790867045 21.8980797510 + 12 1.9750586627 23.8731384137 + 13 1.9750271991 25.8481656128 + 14 1.9740729911 27.8222386040 + 15 1.9715360475 29.7937746514 + 16 1.9707392333 31.7645138848 + 17 1.9532957718 33.7178096566 + 18 1.9294689615 35.6472786180 + 19 0.0646587548 35.7119373728 + 20 0.0369864910 35.7489238638 + 21 0.0212524339 35.7701762976 + 22 0.0200308870 35.7902071846 + 23 0.0151517368 35.8053589215 + 24 0.0144893866 35.8198483081 + 25 0.0127715613 35.8326198694 + 26 0.0123171705 35.8449370400 + 27 0.0114616630 35.8563987030 + 28 0.0105462284 35.8669449314 + 29 0.0091730480 35.8761179794 + 30 0.0085435652 35.8846615446 + 31 0.0078322457 35.8924937903 + 32 0.0061837836 35.8986775738 + 33 0.0056636499 35.9043412237 + 34 0.0056151517 35.9099563754 + 35 0.0056142321 35.9155706075 + 36 0.0053964576 35.9209670651 + 37 0.0052392323 35.9262062974 + 38 0.0048193585 35.9310256559 + 39 0.0046780924 35.9357037484 + 40 0.0046646380 35.9403683863 + 41 0.0043868414 35.9447552278 + 42 0.0038712153 35.9486264431 + 43 0.0037506421 35.9523770852 + 44 0.0032567445 35.9556338296 + 45 0.0030354683 35.9586692979 + 46 0.0029570851 35.9616263829 + 47 0.0026318849 35.9642582678 + 48 0.0026306654 35.9668889332 + 49 0.0023417784 35.9692307116 + 50 0.0023094952 35.9715402068 + 51 0.0021189505 35.9736591573 + 52 0.0020960719 35.9757552293 + 53 0.0018461199 35.9776013492 + 54 0.0016049925 35.9792063417 + 55 0.0015077128 35.9807140546 + 56 0.0013602333 35.9820742879 + 57 0.0012271645 35.9833014524 + 58 0.0011795546 35.9844810070 + 59 0.0010909527 35.9855719597 + 60 0.0010815104 35.9866534701 + 61 0.0010541337 35.9877076038 + 62 0.0009776927 35.9886852965 + 63 0.0009141039 35.9895994005 + 64 0.0009104274 35.9905098278 + 65 0.0008791221 35.9913889499 + 66 0.0008168131 35.9922057631 + 67 0.0007398710 35.9929456340 + 68 0.0007168575 35.9936624915 + 69 0.0006753704 35.9943378618 + 70 0.0005821505 35.9949200123 + 71 0.0005302080 35.9954502203 + 72 0.0004837428 35.9959339631 + 73 0.0004415944 35.9963755576 + 74 0.0004408044 35.9968163620 + 75 0.0004072732 35.9972236351 + 76 0.0003326134 35.9975562486 + 77 0.0003250583 35.9978813068 + 78 0.0003080181 35.9981893249 + 79 0.0002457581 35.9984350831 + 80 0.0002422168 35.9986772999 + 81 0.0002150930 35.9988923929 + 82 0.0002093902 35.9991017831 + 83 0.0001684733 35.9992702565 + 84 0.0001348329 35.9994050894 + 85 0.0001255449 35.9995306343 + 86 0.0001229275 35.9996535618 + 87 0.0001098617 35.9997634235 + 88 0.0000928393 35.9998562629 + 89 0.0000816202 35.9999378831 + 90 0.0000621169 36.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 2.226994 GB ] [ VIRT MEM : 7.293770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.824471 s ] [ CPU TIME: 2578.294772 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.226994 GB ] [ VIRT MEM : 7.293770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.825523 s ] [ CPU TIME: 2578.369335 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:02:01 + diff --git a/furan/cc-pvdz/furan.nofci.out b/furan/cc-pvdz/furan.nofci.out new file mode 100644 index 0000000..1ffa4a2 --- /dev/null +++ b/furan/cc-pvdz/furan.nofci.out @@ -0,0 +1,5347 @@ +Date: 16/10/2020 20:25:46 +=============== +Quantum Package +=============== + +Git Commit: Fixed NaN bug in DIIS +Git Date : Wed Sep 2 18:48:45 2020 +0200 +Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 +EZFIO Dir : furan + + +Task server running : tcp://172.28.1.54:41279 +* mo_num 90 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000921 s ] [ CPU TIME: 0.210921 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002553 s ] [ CPU TIME: 0.295600 s ] <<<<< .. + +* N_int 2 + MO map initialized: 8386560 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.015513 s ] [ CPU TIME: 1.029004 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.016987 s ] [ CPU TIME: 1.112904 s ] <<<<< .. + + AO map initialized : 10399080 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046004 s ] [ CPU TIME: 2.760369 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019733 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049009 s ] [ CPU TIME: 2.939909 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019775 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052948 s ] [ CPU TIME: 3.161806 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019817 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056817 s ] [ CPU TIME: 3.380911 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020004 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060887 s ] [ CPU TIME: 3.634751 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020004 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061678 s ] [ CPU TIME: 3.685167 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021473 GB ] [ VIRT MEM : 5.062691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.106618 s ] [ CPU TIME: 5.400909 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021610 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109585 s ] [ CPU TIME: 5.502966 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021641 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.138630 s ] [ CPU TIME: 7.414461 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021652 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.141832 s ] [ CPU TIME: 7.625164 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 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 64.4195499420166 MB + Number of AO integrals : 5464954 + cpu time : 238.408542000000 s + wall time : 3.81592798233032 s ( x 62.4772121234867 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.096500 GB ] [ VIRT MEM : 5.199715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.911508 s ] [ CPU TIME: 242.413804 s ] <<<<< .. + + Buffers : 25.31765 MB / core + 29.47368 % in 3.75649404525757 s 96.4723892211914 MB + Molecular integrals provided: + Size of MO map 96.2936134338379 MB + Number of MO integrals: 4957267 + cpu time : 289.962816000000 s + wall time : 4.42251110076904 s ( x 65.5651980047213 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.737411 GB ] [ VIRT MEM : 5.914932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.302295 s ] [ CPU TIME: 532.191147 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.737411 GB ] [ VIRT MEM : 5.914932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.303540 s ] [ CPU TIME: 532.278801 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.738205 GB ] [ VIRT MEM : 5.918842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.318758 s ] [ CPU TIME: 533.343751 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.738205 GB ] [ VIRT MEM : 5.918842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.319538 s ] [ CPU TIME: 533.398738 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.741222 GB ] [ VIRT MEM : 5.918842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.340493 s ] [ CPU TIME: 534.866896 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.741295 GB ] [ VIRT MEM : 5.918842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.422522 s ] [ CPU TIME: 540.574068 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.741295 GB ] [ VIRT MEM : 5.918842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.423312 s ] [ CPU TIME: 540.629569 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.741535 GB ] [ VIRT MEM : 5.921829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.424555 s ] [ CPU TIME: 540.711040 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.750191 GB ] [ VIRT MEM : 5.933559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.426551 s ] [ CPU TIME: 540.852022 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.750191 GB ] [ VIRT MEM : 5.933559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.427300 s ] [ CPU TIME: 540.905028 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.750191 GB ] [ VIRT MEM : 5.933559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.444289 s ] [ CPU TIME: 542.091966 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.750191 GB ] [ VIRT MEM : 5.933559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.445041 s ] [ CPU TIME: 542.144957 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.344955 GB ] [ VIRT MEM : 7.819431 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.808235 s ] [ CPU TIME: 566.975362 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.344955 GB ] [ VIRT MEM : 7.819431 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.824743 s ] [ CPU TIME: 567.287376 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.348030 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.845599 s ] [ CPU TIME: 568.188147 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.348030 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.846464 s ] [ CPU TIME: 568.247982 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.348030 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.857555 s ] [ CPU TIME: 569.011039 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.348030 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.866923 s ] [ CPU TIME: 569.655609 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.348213 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.888461 s ] [ CPU TIME: 571.139135 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.348213 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.889319 s ] [ CPU TIME: 571.198644 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.348213 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.890112 s ] [ CPU TIME: 571.254834 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.348213 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.891351 s ] [ CPU TIME: 571.341646 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.348213 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.891717 s ] [ CPU TIME: 571.368425 s ] <<<<< .. + +* Nuclear repulsion energy 161.1082297787890 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.348213 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.892563 s ] [ CPU TIME: 571.427972 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.353325 GB ] [ VIRT MEM : 7.892548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.901130 s ] [ CPU TIME: 572.033756 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.353325 GB ] [ VIRT MEM : 7.892548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.901984 s ] [ CPU TIME: 572.094194 s ] <<<<< .. + +* Target maximum memory (GB) 170 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.353325 GB ] [ VIRT MEM : 7.892548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.903046 s ] [ CPU TIME: 572.169288 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.353779 GB ] [ VIRT MEM : 7.892548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.905135 s ] [ CPU TIME: 572.316824 s ] <<<<< .. + +* Energy of state 1 -228.6415273405926 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.353897 GB ] [ VIRT MEM : 7.895798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.979051 s ] [ CPU TIME: 577.537383 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.353897 GB ] [ VIRT MEM : 7.895798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.979971 s ] [ CPU TIME: 577.602641 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.353897 GB ] [ VIRT MEM : 7.902695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.982158 s ] [ CPU TIME: 577.757444 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.353897 GB ] [ VIRT MEM : 7.902695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.982649 s ] [ CPU TIME: 577.792352 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.353897 GB ] [ VIRT MEM : 7.902695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.983037 s ] [ CPU TIME: 577.820025 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6415273405926 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* 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 inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.356117 GB ] [ VIRT MEM : 7.910435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.019206 s ] [ CPU TIME: 579.725064 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.356361 GB ] [ VIRT MEM : 7.910439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.457483 s ] [ CPU TIME: 592.816589 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.356361 GB ] [ VIRT MEM : 7.910439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.462666 s ] [ CPU TIME: 593.172129 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.356403 GB ] [ VIRT MEM : 7.910442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.503044 s ] [ CPU TIME: 595.992976 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2718771023642193E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.64152734 +# PT2 -0.96345581 0.00000000 +# rPT2 -0.65841730 0.00000000 +# +# E+PT2 -229.60498315 0.00000000 +# E+rPT2 -229.29994464 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -228.641527340593 + Variance = 2.49326829189939 + PT norm = 0.680654506662974 + PT2 = -0.963455813807837 + rPT2 = -0.658417297172326 + E+PT2 = -229.604983154400 +/- 0.000000000000000E+000 + E+rPT2 = -229.299944637765 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.356403 GB ] [ VIRT MEM : 7.910442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.505179 s ] [ CPU TIME: 596.143982 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 = 161.108229778789 + Ven = -857.907501883167 + Vee = 239.572760696604 + Vecp = 0.000000000000000E+000 + T = 228.584984067181 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.357056 GB ] [ VIRT MEM : 7.910442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.578958 s ] [ CPU TIME: 601.305684 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.357056 GB ] [ VIRT MEM : 7.910442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.582186 s ] [ CPU TIME: 601.527297 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.357056 GB ] [ VIRT MEM : 7.910442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.585228 s ] [ CPU TIME: 601.734826 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.357292 GB ] [ VIRT MEM : 7.910442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.608358 s ] [ CPU TIME: 603.332777 s ] <<<<< .. + +* Energy of state 1 -228.6702588245092 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.357456 GB ] [ VIRT MEM : 7.910442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.656969 s ] [ CPU TIME: 606.735114 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.357456 GB ] [ VIRT MEM : 7.910442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.657368 s ] [ CPU TIME: 606.763160 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6702588245092 + +.. >>>>> [ RES MEM : 1.360977 GB ] [ VIRT MEM : 7.913429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.663561 s ] [ CPU TIME: 607.206867 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.360977 GB ] [ VIRT MEM : 7.913429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.663961 s ] [ CPU TIME: 607.235864 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4436166398227215E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -229.5655681654 0.00 2.4262251143 0.3956799772 0.2724 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.363888 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.980289 s ] [ CPU TIME: 623.753814 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.363888 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.980680 s ] [ CPU TIME: 623.782256 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4031260694536231E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.67025882 +# PT2 -0.89530934 0.00000000 +# rPT2 -0.64148613 0.00000000 +# +# E+PT2 -229.56556817 0.00000000 +# E+rPT2 -229.31174495 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -228.670258824509 + Variance = 2.42622511427939 + PT norm = 0.629030982738862 + PT2 = -0.895309340841073 + rPT2 = -0.641486125356687 + E+PT2 = -229.565568165350 +/- 0.000000000000000E+000 + E+rPT2 = -229.311744949866 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.991420420536 + Vee = 239.566850070548 + Vecp = 0.000000000000000E+000 + T = 228.646081746690 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6584 -229.75883370 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.364113 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.035905 s ] [ CPU TIME: 627.698309 s ] <<<<< .. + +* Energy of state 1 -228.6932581389829 +* S^2 of state 1 0.4053078482948130E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 7 +* Number of unique alpha determinants 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.364288 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.087234 s ] [ CPU TIME: 631.334569 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.364288 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.087647 s ] [ CPU TIME: 631.364419 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6932581389829 + +.. >>>>> [ RES MEM : 1.364288 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.091341 s ] [ CPU TIME: 631.625283 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.364288 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.091739 s ] [ CPU TIME: 631.654307 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4490318521857261E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -229.5330885101 0.00 2.3703065653 0.3436882571 0.2942 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.364502 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.402797 s ] [ CPU TIME: 647.051058 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.364502 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.403183 s ] [ CPU TIME: 647.078553 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7399734188757978E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.69325814 +# PT2 -0.83983037 0.00000000 +# rPT2 -0.62501876 0.00000000 +# +# E+PT2 -229.53308851 0.00000000 +# E+rPT2 -229.31827690 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 4.053078482948130E-002 + E = -228.693258138983 + Variance = 2.37030656534328 + PT norm = 0.586249313130776 + PT2 = -0.839830371107670 + rPT2 = -0.625018762083462 + E+PT2 = -229.533088510091 +/- 0.000000000000000E+000 + E+rPT2 = -229.318276901066 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.054700065742 + Vee = 239.556075839710 + Vecp = 0.000000000000000E+000 + T = 228.697136308260 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6415 -229.56619710 + -0.6584 -229.66262758 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.364544 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.443966 s ] [ CPU TIME: 649.889261 s ] <<<<< .. + +* Energy of state 1 -228.7116162292381 +* S^2 of state 1 0.4449656877394380E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 12 +* Number of unique alpha determinants 11 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.364639 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.494143 s ] [ CPU TIME: 653.385852 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.364639 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.494543 s ] [ CPU TIME: 653.414277 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7116162292381 + +.. >>>>> [ RES MEM : 1.364639 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.498295 s ] [ CPU TIME: 653.679637 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.364639 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.498689 s ] [ CPU TIME: 653.707629 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4598622769117355E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -229.5117604901 0.00 2.3141239521 0.3167773492 0.3358 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.364647 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.851215 s ] [ CPU TIME: 671.604680 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.364647 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.851611 s ] [ CPU TIME: 671.630720 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1010473278566409 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.71161623 +# PT2 -0.80014426 0.00000000 +# rPT2 -0.60765342 0.00000000 +# +# E+PT2 -229.51176049 0.00000000 +# E+rPT2 -229.31926965 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 4.449656877394380E-002 + E = -228.711616229238 + Variance = 2.31412395210761 + PT norm = 0.562829769287618 + PT2 = -0.800144260877929 + rPT2 = -0.607653420957057 + E+PT2 = -229.511760490116 +/- 0.000000000000000E+000 + E+rPT2 = -229.319269650195 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.052736634230 + Vee = 239.522396710848 + Vecp = 0.000000000000000E+000 + T = 228.710493915355 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6250 -229.35400824 + -0.6415 -229.45443646 + -0.6584 -229.55377053 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.365356 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.892596 s ] [ CPU TIME: 674.263061 s ] <<<<< .. + +* Energy of state 1 -228.7313195147746 +* S^2 of state 1 0.6087556301727230E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 17 +* Number of unique alpha determinants 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.365406 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.943093 s ] [ CPU TIME: 677.688291 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.365406 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.943490 s ] [ CPU TIME: 677.716422 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7313195147746 + +.. >>>>> [ RES MEM : 1.365406 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.948146 s ] [ CPU TIME: 678.041075 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.365406 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.948531 s ] [ CPU TIME: 678.068141 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4815231263637543E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 38 -229.4908688718 0.00 2.2551673546 0.2903803666 0.4319 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.365623 GB ] [ VIRT MEM : 7.915840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.397524 s ] [ CPU TIME: 703.147029 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.365623 GB ] [ VIRT MEM : 7.915840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.397909 s ] [ CPU TIME: 703.172192 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1300663119063122 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.73131951 +# PT2 -0.75954936 0.00000000 +# rPT2 -0.58862439 0.00000000 +# +# E+PT2 -229.49086887 0.00000000 +# E+rPT2 -229.31994391 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 6.087556301727230E-002 + E = -228.731319514775 + Variance = 2.25516735462163 + PT norm = 0.538869526500202 + PT2 = -0.759549356980752 + rPT2 = -0.588624390641991 + E+PT2 = -229.490868871755 +/- 0.000000000000000E+000 + E+rPT2 = -229.319943905417 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.064864903947 + Vee = 239.492489984334 + Vecp = 0.000000000000000E+000 + T = 228.732825626050 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6077 -229.34080062 + -0.6250 -229.34687073 + -0.6415 -229.40534583 + -0.6584 -229.48288155 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.366199 GB ] [ VIRT MEM : 7.927723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.442537 s ] [ CPU TIME: 706.139474 s ] <<<<< .. + +* Energy of state 1 -228.7575498763908 +* S^2 of state 1 0.4169214650564825E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 30 +* Number of unique alpha determinants 30 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.366379 GB ] [ VIRT MEM : 7.927723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.492941 s ] [ CPU TIME: 709.647082 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.366379 GB ] [ VIRT MEM : 7.927723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.493338 s ] [ CPU TIME: 709.675113 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7575498763908 + +.. >>>>> [ RES MEM : 1.366379 GB ] [ VIRT MEM : 7.927723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.497224 s ] [ CPU TIME: 709.954392 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.366379 GB ] [ VIRT MEM : 7.927723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.497622 s ] [ CPU TIME: 709.982943 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5248448252677918E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 76 -229.4716297404 0.00 2.1877228865 0.2613693620 0.6438 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.367565 GB ] [ VIRT MEM : 7.927723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.158375 s ] [ CPU TIME: 753.874838 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.367565 GB ] [ VIRT MEM : 7.927723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.158764 s ] [ CPU TIME: 753.903239 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1679090914572683 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.75754988 +# PT2 -0.71407986 0.00000000 +# rPT2 -0.56611480 0.00000000 +# +# E+PT2 -229.47162974 0.00000000 +# E+rPT2 -229.32366468 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 4.169214650564825E-002 + E = -228.757549876391 + Variance = 2.18772288646783 + PT norm = 0.511242957889149 + PT2 = -0.714079863983888 + rPT2 = -0.566114799916033 + E+PT2 = -229.471629740375 +/- 0.000000000000000E+000 + E+rPT2 = -229.323664676307 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.077547622272 + Vee = 239.455523848589 + Vecp = 0.000000000000000E+000 + T = 228.756244118503 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5886 -229.41724183 + -0.6077 -229.38417198 + -0.6250 -229.37263293 + -0.6415 -229.40018579 + -0.6584 -229.45168621 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.368912 GB ] [ VIRT MEM : 7.927792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.205675 s ] [ CPU TIME: 757.180723 s ] <<<<< .. + +* Energy of state 1 -228.7910292077084 +* S^2 of state 1 0.2234733755205164E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 59 +* Number of unique alpha determinants 58 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.368965 GB ] [ VIRT MEM : 7.927792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.257949 s ] [ CPU TIME: 760.774785 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.368965 GB ] [ VIRT MEM : 7.927792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.258347 s ] [ CPU TIME: 760.802370 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7910292077084 + +.. >>>>> [ RES MEM : 1.368965 GB ] [ VIRT MEM : 7.927792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.262146 s ] [ CPU TIME: 761.071813 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.368965 GB ] [ VIRT MEM : 7.927792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.262536 s ] [ CPU TIME: 761.099224 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6114882230758667E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 154 -229.4507396620 0.00 2.0912150185 0.2307331956 1.0527 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.369213 GB ] [ VIRT MEM : 7.927792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.350358 s ] [ CPU TIME: 830.305138 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.369213 GB ] [ VIRT MEM : 7.927792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.350755 s ] [ CPU TIME: 830.330538 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2160398788820182 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.79102921 +# PT2 -0.65971045 0.00000000 +# rPT2 -0.53603044 0.00000000 +# +# E+PT2 -229.45073966 0.00000000 +# E+rPT2 -229.32705965 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 2.234733755205164E-002 + E = -228.791029207708 + Variance = 2.09121501848465 + PT norm = 0.480346953363655 + PT2 = -0.659710454315087 + rPT2 = -0.536030438335897 + E+PT2 = -229.450739662024 +/- 0.000000000000000E+000 + E+rPT2 = -229.327059646044 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.079188803955 + Vee = 239.401796710161 + Vecp = 0.000000000000000E+000 + T = 228.778133107296 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5661 -229.38754978 + -0.5886 -229.39911736 + -0.6077 -229.38871601 + -0.6250 -229.38129274 + -0.6415 -229.39585253 + -0.6584 -229.42958862 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.377186 GB ] [ VIRT MEM : 7.931862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.445026 s ] [ CPU TIME: 836.743856 s ] <<<<< .. + +* Energy of state 1 -228.8278812784513 +* S^2 of state 1 0.2115760648051909E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 113 +* Number of unique alpha determinants 114 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.377342 GB ] [ VIRT MEM : 7.931862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.498894 s ] [ CPU TIME: 840.435644 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.377342 GB ] [ VIRT MEM : 7.931862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.499282 s ] [ CPU TIME: 840.463893 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.8278812784513 + +.. >>>>> [ RES MEM : 1.377342 GB ] [ VIRT MEM : 7.931862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.503047 s ] [ CPU TIME: 840.733665 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.377342 GB ] [ VIRT MEM : 7.931862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.503442 s ] [ CPU TIME: 840.762209 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7847750186920166E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 144 -229.4236149126 0.624E-02 1.9524444848 0.2009426604 1.0002 + 313 -229.4339833431 0.00 1.9870941852 0.2039048881 1.6683 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.377857 GB ] [ VIRT MEM : 7.931862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.192047 s ] [ CPU TIME: 956.781496 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.377857 GB ] [ VIRT MEM : 7.931862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.192469 s ] [ CPU TIME: 956.809488 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2682624211817470 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.82788128 +# PT2 -0.60610206 0.00000000 +# rPT2 -0.50344680 0.00000000 +# +# E+PT2 -229.43398334 0.00000000 +# E+rPT2 -229.33132808 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.115760648051909E-002 + E = -228.827881278451 + Variance = 1.98709418523541 + PT norm = 0.451558288727934 + PT2 = -0.606102064671546 + rPT2 = -0.503446801033078 + E+PT2 = -229.433983343123 +/- 0.000000000000000E+000 + E+rPT2 = -229.331328079484 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.069173560331 + Vee = 239.336106916524 + Vecp = 0.000000000000000E+000 + T = 228.796955586566 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5360 -229.39727925 + -0.5661 -229.39286224 + -0.5886 -229.39728786 + -0.6077 -229.39181036 + -0.6250 -229.38672810 + -0.6415 -229.39505584 + -0.6584 -229.41753184 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.388332 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.394861 s ] [ CPU TIME: 970.947618 s ] <<<<< .. + +* Energy of state 1 -228.8720373215285 +* S^2 of state 1 0.3104788358716352E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 190 +* Number of unique alpha determinants 191 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.388332 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.454959 s ] [ CPU TIME: 974.857396 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.388332 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.455361 s ] [ CPU TIME: 974.885464 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.8720373215285 + +.. >>>>> [ RES MEM : 1.388332 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.459771 s ] [ CPU TIME: 975.197941 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.388332 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.460153 s ] [ CPU TIME: 975.225394 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1131348609924316E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.2912822408 0.119 1.7655065753 0.1236630555 1.0097 + 379 -229.4119041682 0.577E-02 1.8570366666 0.1729531531 2.0140 + 626 -229.4161928859 0.00 1.8603818357 0.1749052344 2.9203 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.389172 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.422510 s ] [ CPU TIME: 1179.612193 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.389172 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.422868 s ] [ CPU TIME: 1179.639469 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3305876593816319 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.87203732 +# PT2 -0.54415556 0.00000000 +# rPT2 -0.46314847 0.00000000 +# +# E+PT2 -229.41619289 0.00000000 +# E+rPT2 -229.33518579 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 3.104788358716352E-002 + E = -228.872037321528 + Variance = 1.86038183574045 + PT norm = 0.418216731314233 + PT2 = -0.544155564329361 + rPT2 = -0.463148472250930 + E+PT2 = -229.416192885858 +/- 0.000000000000000E+000 + E+rPT2 = -229.335185793779 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.062274596535 + Vee = 239.262256838936 + Vecp = 0.000000000000000E+000 + T = 228.819750657281 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5034 -229.37952248 + -0.5360 -229.38673042 + -0.5661 -229.38792065 + -0.5886 -229.39154613 + -0.6077 -229.38932590 + -0.6250 -229.38653284 + -0.6415 -229.39195554 + =========== =================== + +* Number of unique alpha determinants 341 +* Number of unique beta determinants 341 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.389256 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.558712 s ] [ CPU TIME: 1189.245374 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.389256 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.559602 s ] [ CPU TIME: 1189.309319 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.389256 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.560824 s ] [ CPU TIME: 1189.396568 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.389256 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.561650 s ] [ CPU TIME: 1189.455514 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.389256 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.562017 s ] [ CPU TIME: 1189.482150 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2829484641551971E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -228.8720798753 0.031173 0.199E-01 + 2 -228.9195121593 0.036469 0.144E-02 + 3 -228.9200774326 0.035262 0.586E-04 + 4 -228.9201430420 0.035544 0.915E-06 + 5 -228.9201448088 0.035554 0.209E-07 + 6 -228.9201448465 0.035547 0.405E-09 + 7 -228.9201448473 0.035547 0.621E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.389908 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.609604 s ] [ CPU TIME: 1192.873997 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.389908 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.610007 s ] [ CPU TIME: 1192.903456 s ] <<<<< .. + +* Energy of state 1 -228.9201448473123 +* S^2 of state 1 0.3554718502659680E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.390011 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.681153 s ] [ CPU TIME: 1197.341418 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.390011 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.681544 s ] [ CPU TIME: 1197.369635 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 59 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.9201448473123 + +.. >>>>> [ RES MEM : 1.390011 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.691193 s ] [ CPU TIME: 1198.059687 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.390011 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.691587 s ] [ CPU TIME: 1198.088086 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 59 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1824668645858765E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3991920491 0.421E-03 1.7161401148 0.1462469292 1.7254 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.387138 GB ] [ VIRT MEM : 8.062622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.822765 s ] [ CPU TIME: 1344.899232 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.387138 GB ] [ VIRT MEM : 8.062622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.823164 s ] [ CPU TIME: 1344.927784 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 59 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3984184672292658 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.92014485 +# PT2 -0.47914841 0.00030127 +# rPT2 -0.41799564 0.00026282 +# +# E+PT2 -229.39929325 0.00030127 +# E+rPT2 -229.33814049 0.00026282 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.554718502659680E-002 + E = -228.920144847312 + Variance = 1.71576567234387 + PT norm = 0.382491827500847 + PT2 = -0.479148406546741 + rPT2 = -0.417995644542326 + E+PT2 = -229.399293253859 +/- 3.012674563233858E-004 + E+rPT2 = -229.338140491855 +/- 2.628172876397460E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.048827390593 + Vee = 239.180858844356 + Vecp = 0.000000000000000E+000 + T = 228.839593920136 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4631 -229.36549317 + -0.5034 -229.37154751 + -0.5360 -229.37761546 + -0.5661 -229.38051104 + -0.5886 -229.38405133 + -0.6077 -229.38374837 + -0.6250 -229.38262238 + =========== =================== + +* Number of unique alpha determinants 562 +* Number of unique beta determinants 563 + +.. >>>>> [ RES MEM : 1.387344 GB ] [ VIRT MEM : 8.062622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.893251 s ] [ CPU TIME: 1349.809052 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5182847380638123E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -228.9202696735 0.035438 0.215E-01 + 2 -228.9740714967 0.038838 0.167E-02 + 3 -228.9748470754 0.037467 0.767E-04 + 4 -228.9749391710 0.037808 0.128E-05 + 5 -228.9749416800 0.037806 0.277E-07 + 6 -228.9749417370 0.037804 0.526E-09 + 7 -228.9749417382 0.037804 0.118E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.390865 GB ] [ VIRT MEM : 8.064934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.936059 s ] [ CPU TIME: 1352.839329 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.390865 GB ] [ VIRT MEM : 8.064934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.936489 s ] [ CPU TIME: 1352.870177 s ] <<<<< .. + +* Energy of state 1 -228.9749417381815 +* S^2 of state 1 0.3780430884064639E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.390270 GB ] [ VIRT MEM : 8.063778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.053077 s ] [ CPU TIME: 1359.656531 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.390270 GB ] [ VIRT MEM : 8.063778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.053484 s ] [ CPU TIME: 1359.685635 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 76 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.9749417381815 + +.. >>>>> [ RES MEM : 1.390270 GB ] [ VIRT MEM : 8.063778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.061546 s ] [ CPU TIME: 1360.254637 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.390270 GB ] [ VIRT MEM : 8.063778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.061936 s ] [ CPU TIME: 1360.282612 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 76 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3211013674736023E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3868712105 0.978E-03 1.5611428567 0.1180942485 2.9539 + 11 -229.3875645524 0.329E-03 1.5635975358 0.1182685219 4.0119 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.391720 GB ] [ VIRT MEM : 8.062702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.467474 s ] [ CPU TIME: 1666.637001 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.391720 GB ] [ VIRT MEM : 8.062702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.467874 s ] [ CPU TIME: 1666.664444 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 76 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4734141233981413 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.97494174 +# PT2 -0.41248872 0.00025879 +# rPT2 -0.36887627 0.00023142 +# +# E+PT2 -229.38743046 0.00025879 +# E+rPT2 -229.34381801 0.00023142 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 3.780430884064639E-002 + E = -228.974941738182 + Variance = 1.56321048523890 + PT norm = 0.343846719643299 + PT2 = -0.412488717439711 + rPT2 = -0.368876267342970 + E+PT2 = -229.387430455621 +/- 2.587851792584559E-004 + E+rPT2 = -229.343818005525 +/- 2.314238109615517E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.041051670478 + Vee = 239.093504788298 + Vecp = 0.000000000000000E+000 + T = 228.864375365209 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4180 -229.38645495 + -0.4631 -229.37734777 + -0.5034 -229.37668822 + -0.5360 -229.37894795 + -0.5661 -229.38045550 + -0.5886 -229.38272012 + -0.6077 -229.38267938 + =========== =================== + +* Number of unique alpha determinants 988 +* Number of unique beta determinants 987 + +.. >>>>> [ RES MEM : 1.392563 GB ] [ VIRT MEM : 8.062702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.534292 s ] [ CPU TIME: 1671.257385 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9833443909883499E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -228.9749666327 0.037781 0.217E-01 + 2 -229.0341158606 0.035318 0.141E-02 + 3 -229.0349371758 0.033903 0.878E-04 + 4 -229.0350423827 0.034072 0.231E-05 + 5 -229.0350468145 0.034053 0.136E-06 + 6 -229.0350470782 0.034039 0.525E-08 + 7 -229.0350470893 0.034040 0.188E-09 + 8 -229.0350470896 0.034041 0.450E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.398911 GB ] [ VIRT MEM : 8.068459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.608277 s ] [ CPU TIME: 1676.496088 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.397614 GB ] [ VIRT MEM : 8.066158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.608903 s ] [ CPU TIME: 1676.540728 s ] <<<<< .. + +* Energy of state 1 -229.0350470896433 +* S^2 of state 1 0.3404061865272802E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.396915 GB ] [ VIRT MEM : 8.065002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.763098 s ] [ CPU TIME: 1684.497008 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.396915 GB ] [ VIRT MEM : 8.065002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.763509 s ] [ CPU TIME: 1684.526217 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 93 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -229.0350470896433 + +.. >>>>> [ RES MEM : 1.396111 GB ] [ VIRT MEM : 8.064484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.771349 s ] [ CPU TIME: 1685.079647 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.396111 GB ] [ VIRT MEM : 8.064484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.771763 s ] [ CPU TIME: 1685.110209 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 93 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5983653068542481E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3807453959 0.479E-03 1.4026540334 0.0921215443 5.7258 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.444290 GB ] [ VIRT MEM : 8.121479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.036311 s ] [ CPU TIME: 2123.797763 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.444290 GB ] [ VIRT MEM : 8.121479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.036723 s ] [ CPU TIME: 2123.827956 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 93 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5532896650192897 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.03504709 +# PT2 -0.34540606 0.00030779 +# rPT2 -0.31627530 0.00028183 +# +# E+PT2 -229.38045315 0.00030779 +# E+rPT2 -229.35132239 0.00028183 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 3.404061865272802E-002 + E = -229.035047089643 + Variance = 1.40057664238629 + PT norm = 0.303489175064611 + PT2 = -0.345406056196211 + rPT2 = -0.316275304411804 + E+PT2 = -229.380453145840 +/- 3.077865444027297E-004 + E+rPT2 = -229.351322394055 +/- 2.818285356569791E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.028020779624 + Vee = 238.996112831168 + Vecp = 0.000000000000000E+000 + T = 228.888631080024 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3689 -229.39644424 + -0.4180 -229.39213583 + -0.4631 -229.38558955 + -0.5034 -229.38317054 + -0.5360 -229.38334392 + -0.5661 -229.38363339 + -0.5886 -229.38475150 + =========== =================== + +* Number of unique alpha determinants 1753 +* Number of unique beta determinants 1756 + +.. >>>>> [ RES MEM : 1.445820 GB ] [ VIRT MEM : 8.121479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.101682 s ] [ CPU TIME: 2128.391120 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1889239624142647E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.0350594421 0.034027 0.203E-01 + 2 -229.0955863052 0.028451 0.115E-02 + 3 -229.0964510916 0.027401 0.104E-03 + 4 -229.0965685309 0.027601 0.273E-05 + 5 -229.0965737593 0.027607 0.161E-06 + 6 -229.0965740460 0.027597 0.637E-08 + 7 -229.0965740600 0.027596 0.262E-09 + 8 -229.0965740606 0.027597 0.109E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.458649 GB ] [ VIRT MEM : 8.130657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.249742 s ] [ CPU TIME: 2139.015395 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.454597 GB ] [ VIRT MEM : 8.122162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.250797 s ] [ CPU TIME: 2139.091581 s ] <<<<< .. + +* Energy of state 1 -229.0965740606017 +* S^2 of state 1 0.2759662953975507E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.457001 GB ] [ VIRT MEM : 8.122162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.517081 s ] [ CPU TIME: 2152.263944 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.457001 GB ] [ VIRT MEM : 8.122162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.517510 s ] [ CPU TIME: 2152.295036 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -229.0965740606017 + +.. >>>>> [ RES MEM : 1.448952 GB ] [ VIRT MEM : 8.109760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.526318 s ] [ CPU TIME: 2152.926613 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.448952 GB ] [ VIRT MEM : 8.109760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.526734 s ] [ CPU TIME: 2152.957242 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 10560 +* Number of fragmented tasks 320 +* Number of threads for PT2 72 +* Memory (Gb) 0.1153252899646759 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3768858059 0.136E-02 1.2214009732 0.0691821527 5.5780 + 9 -229.3777396294 0.675E-03 1.2257497006 0.0693632772 6.6255 + 13 -229.3778929702 0.491E-03 1.2263411223 0.0693948429 7.8072 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.580662 GB ] [ VIRT MEM : 8.242962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.345417 s ] [ CPU TIME: 2776.599149 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.580662 GB ] [ VIRT MEM : 8.242962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.345856 s ] [ CPU TIME: 2776.630425 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6328434838115204 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.09657406 +# PT2 -0.28121510 0.00045580 +# rPT2 -0.26296851 0.00042622 +# +# E+PT2 -229.37778916 0.00045580 +# E+rPT2 -229.35954257 0.00042622 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 2.759662953975507E-002 + E = -229.096574060602 + Variance = 1.22550194889853 + PT norm = 0.263414052353962 + PT2 = -0.281215097575087 + rPT2 = -0.262968511222625 + E+PT2 = -229.377789158177 +/- 4.557956862681117E-004 + E+rPT2 = -229.359542571824 +/- 4.262214727202415E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.039332386987 + Vee = 238.913811286619 + Vecp = 0.000000000000000E+000 + T = 228.920717260977 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3163 -229.40009365 + -0.3689 -229.39848882 + -0.4180 -229.39557021 + -0.4631 -229.39091425 + -0.5034 -229.38836720 + -0.5360 -229.38768979 + -0.5661 -229.38733574 + =========== =================== + +* Number of unique alpha determinants 3031 +* Number of unique beta determinants 3030 + +.. >>>>> [ RES MEM : 1.581638 GB ] [ VIRT MEM : 8.239056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.439822 s ] [ CPU TIME: 2783.202844 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3623926639556885E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.0965746424 0.027597 0.175E-01 + 2 -229.1544326534 0.020945 0.872E-03 + 3 -229.1553190414 0.020257 0.119E-03 + 4 -229.1554458739 0.020410 0.271E-05 + 5 -229.1554519908 0.020412 0.153E-06 + 6 -229.1554523105 0.020408 0.717E-08 + 7 -229.1554523269 0.020409 0.367E-09 + 8 -229.1554523277 0.020409 0.156E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.600082 GB ] [ VIRT MEM : 8.262848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.814120 s ] [ CPU TIME: 2810.084600 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.591961 GB ] [ VIRT MEM : 8.248978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.815725 s ] [ CPU TIME: 2810.200327 s ] <<<<< .. + +* Energy of state 1 -229.1554523276833 +* S^2 of state 1 0.2040871450399393E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.593998 GB ] [ VIRT MEM : 8.248978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.311173 s ] [ CPU TIME: 2836.412356 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 1.593998 GB ] [ VIRT MEM : 8.248978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.311631 s ] [ CPU TIME: 2836.445472 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -229.1554523276833 + +.. >>>>> [ RES MEM : 1.594570 GB ] [ VIRT MEM : 8.245071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.322801 s ] [ CPU TIME: 2837.247133 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 1.594570 GB ] [ VIRT MEM : 8.245071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.323241 s ] [ CPU TIME: 2837.279189 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21190 +* Number of fragmented tasks 355 +* Number of threads for PT2 72 +* Memory (Gb) 0.2262656152248383 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3793070716 0.164E-02 1.0478599887 0.0510954174 7.2895 + 8 -229.3787327302 0.575E-03 1.0479592530 0.0508696691 8.8272 + 12 -229.3789301652 0.462E-03 1.0503578796 0.0508663106 10.2254 + 14 -229.3790774081 0.455E-03 1.0517511950 0.0508833241 11.3690 + 18 -229.3791150042 0.367E-03 1.0522006749 0.0508846844 13.0373 + 20 -229.3790167015 0.354E-03 1.0519664510 0.0508579055 14.4172 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.808208 GB ] [ VIRT MEM : 8.433250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.693659 s ] [ CPU TIME: 3928.985844 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 1.808208 GB ] [ VIRT MEM : 8.433250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.694100 s ] [ CPU TIME: 3929.017759 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7066262605641830 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.15545233 +# PT2 -0.22343760 0.00032080 +# rPT2 -0.21262775 0.00030528 +# +# E+PT2 -229.37888993 0.00032080 +# E+rPT2 -229.36808008 0.00030528 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 2.040871450399393E-002 + E = -229.155452327683 + Variance = 1.05118716020669 + PT norm = 0.225475717205494 + PT2 = -0.223437600411465 + rPT2 = -0.212627754418400 + E+PT2 = -229.378889928095 +/- 3.207987068572648E-004 + E+rPT2 = -229.368080082102 +/- 3.052785589076116E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.065682839656 + Vee = 238.847873710707 + Vecp = 0.000000000000000E+000 + T = 228.954127022477 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2630 -229.40414056 + -0.3163 -229.40230547 + -0.3689 -229.40070150 + -0.4180 -229.39840631 + -0.4631 -229.39489300 + -0.5034 -229.39257104 + -0.5360 -229.39157951 + =========== =================== + +* Number of unique alpha determinants 5528 +* Number of unique beta determinants 5532 + +.. >>>>> [ RES MEM : 1.810120 GB ] [ VIRT MEM : 8.433250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.880527 s ] [ CPU TIME: 3942.260839 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7078825309872627E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.1554578815 0.020414 0.139E-01 + 2 -229.2058435398 0.013162 0.561E-03 + 3 -229.2067353016 0.012766 0.119E-03 + 4 -229.2068447364 0.012877 0.356E-05 + 5 -229.2068528140 0.012874 0.232E-06 + 6 -229.2068533083 0.012870 0.153E-07 + 7 -229.2068533420 0.012870 0.902E-09 + 8 -229.2068533442 0.012870 0.516E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.846901 GB ] [ VIRT MEM : 8.484531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.979209 s ] [ CPU TIME: 4021.167231 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.830624 GB ] [ VIRT MEM : 8.456692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.981928 s ] [ CPU TIME: 4021.362984 s ] <<<<< .. + +* Energy of state 1 -229.2068533441650 +* S^2 of state 1 0.1286978264354988E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.817467 GB ] [ VIRT MEM : 8.438938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.582188 s ] [ CPU TIME: 4048.720444 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 1.817467 GB ] [ VIRT MEM : 8.438938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.582694 s ] [ CPU TIME: 4048.756900 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -229.2068533441650 + +.. >>>>> [ RES MEM : 1.817291 GB ] [ VIRT MEM : 8.438938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.596651 s ] [ CPU TIME: 4049.758892 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 1.817291 GB ] [ VIRT MEM : 8.438938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.597142 s ] [ CPU TIME: 4049.794584 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 50419 +* Number of fragmented tasks 8235 +* Number of threads for PT2 72 +* Memory (Gb) 0.4481462657451630 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3830165826 0.864E-03 0.8984986914 0.0368380438 8.9573 + 6 -229.3829101058 0.720E-03 0.8957726495 0.0368993522 10.3283 + 8 -229.3828419569 0.542E-03 0.8948300543 0.0369054435 12.2075 + 9 -229.3831018842 0.491E-03 0.8979981389 0.0368941305 13.3388 + 11 -229.3833164625 0.621E-03 0.9002217213 0.0369016883 14.5131 + 14 -229.3829128862 0.540E-03 0.8973795103 0.0368463409 16.7966 + 17 -229.3828921213 0.458E-03 0.8971250363 0.0368446671 17.8094 + 19 -229.3826434824 0.413E-03 0.8956209745 0.0368047569 19.3233 + 22 -229.3823418965 0.398E-03 0.8934790295 0.0367622573 20.8668 + 24 -229.3825324143 0.388E-03 0.8949871849 0.0367884980 22.2385 + 27 -229.3827753451 0.393E-03 0.8964270465 0.0368297949 25.0044 + 30 -229.3825402041 0.370E-03 0.8945502618 0.0368025752 26.6823 + 32 -229.3825675090 0.343E-03 0.8942414905 0.0368226484 28.0315 + 34 -229.3826137653 0.328E-03 0.8947851084 0.0368241169 29.2644 + 36 -229.3825812784 0.290E-03 0.8946144845 0.0368190602 30.3155 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.113201 GB ] [ VIRT MEM : 8.682354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.327357 s ] [ CPU TIME: 6236.552643 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.113201 GB ] [ VIRT MEM : 8.682354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.327842 s ] [ CPU TIME: 6236.588225 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7687844331702178 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.20685334 +# PT2 -0.17572793 0.00029018 +# rPT2 -0.16948756 0.00027988 +# +# E+PT2 -229.38258128 0.00029018 +# E+rPT2 -229.37634091 0.00027988 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 1.286978264354988E-002 + E = -229.206853344165 + Variance = 0.894614484458119 + PT norm = 0.191882933696337 + PT2 = -0.175727934210653 + rPT2 = -0.169487561474142 + E+PT2 = -229.382581278376 +/- 2.901820865522345E-004 + E+rPT2 = -229.376340905639 +/- 2.798772685409244E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.122217134889 + Vee = 238.804038214215 + Vecp = 0.000000000000000E+000 + T = 229.003095797719 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2126 -229.40879572 + -0.2630 -229.40656797 + -0.3163 -229.40467389 + -0.3689 -229.40304669 + -0.4180 -229.40105579 + -0.4631 -229.39821985 + -0.5034 -229.39614268 + =========== =================== + +* Number of unique alpha determinants 10559 +* Number of unique beta determinants 10557 + +.. >>>>> [ RES MEM : 2.118065 GB ] [ VIRT MEM : 8.682354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.809109 s ] [ CPU TIME: 6271.099445 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1399600803852081 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2068554632 0.012868 0.931E-02 + 2 -229.2436167839 0.006753 0.305E-03 + 3 -229.2444228236 0.006569 0.431E-04 + 4 -229.2444772082 0.006607 0.521E-05 + 5 -229.2444843157 0.006607 0.453E-06 + 6 -229.2444851073 0.006608 0.384E-07 + 7 -229.2444851921 0.006610 0.400E-08 + 8 -229.2444852012 0.006611 0.428E-09 + 9 -229.2444852022 0.006611 0.343E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.206432 GB ] [ VIRT MEM : 8.789764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.667983 s ] [ CPU TIME: 6548.219975 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.169838 GB ] [ VIRT MEM : 8.734093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.673538 s ] [ CPU TIME: 6548.619426 s ] <<<<< .. + +* Energy of state 1 -229.2444852022131 +* S^2 of state 1 0.6611362655573457E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.139500 GB ] [ VIRT MEM : 8.698895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.717078 s ] [ CPU TIME: 6593.602834 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.139500 GB ] [ VIRT MEM : 8.698895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.717690 s ] [ CPU TIME: 6593.646946 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -229.2444852022131 + +.. >>>>> [ RES MEM : 2.151073 GB ] [ VIRT MEM : 8.708683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.747387 s ] [ CPU TIME: 6595.779479 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.151073 GB ] [ VIRT MEM : 8.708683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.747966 s ] [ CPU TIME: 6595.821449 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 106782 +* Number of fragmented tasks 11072 +* Number of threads for PT2 72 +* Memory (Gb) 0.8919075667858124 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3886457300 0.186E-02 0.7856101145 0.0280997596 11.2546 + 4 -229.3878185606 0.160E-02 0.7828671982 0.0278914150 13.0913 + 5 -229.3871863314 0.134E-02 0.7791354771 0.0277884035 15.2050 + 6 -229.3869363817 0.112E-02 0.7763067239 0.0277736190 17.6842 + 7 -229.3871173571 0.918E-03 0.7759940471 0.0278427096 18.8128 + 8 -229.3867806853 0.864E-03 0.7741014862 0.0277832349 20.2622 + 9 -229.3874215551 0.105E-02 0.7779858032 0.0279047636 22.1451 + 11 -229.3879736350 0.857E-03 0.7815153372 0.0279987781 23.3840 + 12 -229.3877906082 0.741E-03 0.7808788136 0.0279521606 25.2437 + 14 -229.3875160429 0.635E-03 0.7787646641 0.0279165240 27.7668 + 17 -229.3875564787 0.493E-03 0.7793843581 0.0279161265 30.2163 + 19 -229.3874108455 0.455E-03 0.7787138119 0.0278867835 32.8172 + 20 -229.3873368397 0.416E-03 0.7783389479 0.0278682593 34.3116 + 22 -229.3871532749 0.398E-03 0.7771629980 0.0278402088 35.5889 + 23 -229.3870690808 0.384E-03 0.7765437157 0.0278279531 36.6029 + 24 -229.3869653798 0.383E-03 0.7757587143 0.0278151653 37.9882 + 25 -229.3868767759 0.378E-03 0.7751533429 0.0278002761 39.0598 + 27 -229.3870170589 0.368E-03 0.7757855431 0.0278294562 40.3672 + 28 -229.3870924187 0.363E-03 0.7761600137 0.0278439618 41.6992 + 29 -229.3870337819 0.355E-03 0.7758258093 0.0278313384 44.5267 + 32 -229.3869263379 0.319E-03 0.7748747375 0.0278233162 46.5973 + 33 -229.3869534109 0.310E-03 0.7750203434 0.0278284848 47.7029 + 34 -229.3868912163 0.317E-03 0.7748500326 0.0278111817 48.7653 + 35 -229.3869115988 0.308E-03 0.7750305486 0.0278130146 50.3242 + 37 -229.3869188800 0.284E-03 0.7755990570 0.0277969248 51.5333 + 39 -229.3869391526 0.290E-03 0.7756091317 0.0278034532 53.0642 + 41 -229.3869268915 0.258E-03 0.7753116761 0.0278091835 54.8032 + 42 -229.3868711082 0.258E-03 0.7748904580 0.0278025660 56.8842 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.953087 GB ] [ VIRT MEM : 9.352467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.032029 s ] [ CPU TIME: 10964.169838 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.953087 GB ] [ VIRT MEM : 9.352467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.032626 s ] [ CPU TIME: 10964.212523 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8127173180698170 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.24448520 +# PT2 -0.14238591 0.00025765 +# rPT2 -0.13853430 0.00025068 +# +# E+PT2 -229.38687111 0.00025765 +# E+rPT2 -229.38301950 0.00025068 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 6.611362655573457E-003 + E = -229.244485202213 + Variance = 0.774890458037744 + PT norm = 0.166741014742918 + PT2 = -0.142385905956114 + rPT2 = -0.138534297020291 + E+PT2 = -229.386871108169 +/- 2.576452078886156E-004 + E+rPT2 = -229.383019499233 +/- 2.506757780260716E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.102536403731 + Vee = 238.732952980647 + Vecp = 0.000000000000000E+000 + T = 229.016868442081 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1695 -229.41291018 + -0.2126 -229.41069488 + -0.2630 -229.40857072 + -0.3163 -229.40671882 + -0.3689 -229.40512216 + -0.4180 -229.40332362 + -0.4631 -229.40091356 + =========== =================== + +* Number of unique beta determinants 21468 +* Number of unique alpha determinants 21464 + +.. >>>>> [ RES MEM : 2.938488 GB ] [ VIRT MEM : 9.334587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.552071 s ] [ CPU TIME: 11072.778726 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2808295376598835 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2444854484 0.006611 0.516E-02 + 2 -229.2658156613 0.003691 0.321E-03 + 3 -229.2664800807 0.003738 0.444E-04 + 4 -229.2665618046 0.003867 0.123E-04 + 5 -229.2665786933 0.003958 0.193E-05 + 6 -229.2665818023 0.003991 0.197E-06 + 7 -229.2665822747 0.003996 0.217E-07 + 8 -229.2665823310 0.003993 0.216E-08 + 9 -229.2665823365 0.003991 0.208E-09 + 10 -229.2665823371 0.003990 0.173E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.129917 GB ] [ VIRT MEM : 9.558254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.272731 s ] [ CPU TIME: 12119.021829 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.049530 GB ] [ VIRT MEM : 9.447407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.283566 s ] [ CPU TIME: 12119.800497 s ] <<<<< .. + +* Energy of state 1 -229.2665823370516 +* S^2 of state 1 0.3990395764666805E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.980106 GB ] [ VIRT MEM : 9.373672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175.130364 s ] [ CPU TIME: 12175.509377 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 2.980106 GB ] [ VIRT MEM : 9.373672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175.131186 s ] [ CPU TIME: 12175.569634 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -229.2665823370516 + +.. >>>>> [ RES MEM : 2.991711 GB ] [ VIRT MEM : 9.387291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175.189238 s ] [ CPU TIME: 12179.738249 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 2.991711 GB ] [ VIRT MEM : 9.387291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175.190020 s ] [ CPU TIME: 12179.794758 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 209345 +* Number of fragmented tasks 13097 +* Number of threads for PT2 72 +* Memory (Gb) 1.779430168867111 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3883148736 0.145E-02 0.6914445883 0.0226216723 22.5005 + 4 -229.3872053716 0.143E-02 0.6858985088 0.0223967553 25.7737 + 5 -229.3873871294 0.107E-02 0.6874707163 0.0224386147 27.9656 + 6 -229.3878190248 0.916E-03 0.6889613016 0.0225382416 31.6442 + 7 -229.3878093629 0.765E-03 0.6904285546 0.0225002872 34.0044 + 8 -229.3879109109 0.675E-03 0.6904049749 0.0225423915 37.7625 + 9 -229.3883258949 0.634E-03 0.6931162712 0.0226131876 41.8896 + 12 -229.3890869083 0.627E-03 0.6962933735 0.0227908788 44.4564 + 13 -229.3888853246 0.611E-03 0.6950067800 0.0227561095 46.1224 + 14 -229.3889872409 0.574E-03 0.6955504631 0.0227788696 48.9384 + 15 -229.3891800253 0.558E-03 0.6966281891 0.0228144668 51.8407 + 17 -229.3892579009 0.534E-03 0.6970111698 0.0228326387 54.6984 + 18 -229.3892797534 0.504E-03 0.6969757694 0.0228424804 57.5556 + 19 -229.3891868038 0.485E-03 0.6961862729 0.0228368795 60.0354 + 23 -229.3890115967 0.450E-03 0.6944327086 0.0228299711 64.9964 + 25 -229.3894087096 0.475E-03 0.6971654237 0.0228943741 67.8094 + 26 -229.3893546541 0.459E-03 0.6966152989 0.0228890841 69.3440 + 27 -229.3894445988 0.451E-03 0.6974063892 0.0228971642 72.6305 + 28 -229.3896185913 0.469E-03 0.6983794303 0.0229305746 73.9415 + 29 -229.3895639074 0.456E-03 0.6980703798 0.0229195695 75.3801 + 30 -229.3896684389 0.452E-03 0.6986418938 0.0229387467 78.6144 + 32 -229.3898121781 0.443E-03 0.7002807524 0.0229448708 81.4564 + 35 -229.3896436433 0.403E-03 0.6992118338 0.0229174585 85.5414 + 37 -229.3895163461 0.396E-03 0.6982781242 0.0229006616 86.8264 + 38 -229.3894918894 0.386E-03 0.6981668650 0.0228934877 88.0636 + 39 -229.3895657606 0.383E-03 0.6989116664 0.0228986514 92.9370 + 41 -229.3896577358 0.352E-03 0.6996430818 0.0229084530 95.2464 + 42 -229.3896369901 0.344E-03 0.6996593804 0.0229002411 98.0697 + 47 -229.3895778702 0.308E-03 0.6994641077 0.0228836563 100.9104 + 48 -229.3896265841 0.306E-03 0.6997914694 0.0228919282 104.6426 + 51 -229.3895620990 0.284E-03 0.6989280627 0.0228936923 109.3444 + 54 -229.3896256060 0.273E-03 0.6991360231 0.0229079025 111.3074 + 56 -229.3896229495 0.259E-03 0.6991382575 0.0229040432 114.1917 + 58 -229.3896181417 0.258E-03 0.6991659021 0.0229027192 116.8082 + 61 -229.3896199537 0.246E-03 0.6992093415 0.0229010123 118.6536 + 63 -229.3895442391 0.240E-03 0.6985081989 0.0228962543 120.9127 + 67 -229.3895392462 0.240E-03 0.6987845434 0.0228874628 122.5133 + 71 -229.3895012944 0.222E-03 0.6987448455 0.0228768283 126.1429 + 73 -229.3895419219 0.234E-03 0.6989804127 0.0228845027 129.4085 + 74 -229.3895428057 0.231E-03 0.6991204371 0.0228815319 130.8573 + 77 -229.3895039595 0.224E-03 0.6988229150 0.0228782866 132.0175 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.430904 GB ] [ VIRT MEM : 9.599712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 308.752013 s ] [ CPU TIME: 21708.401167 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.430904 GB ] [ VIRT MEM : 9.599712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 308.752807 s ] [ CPU TIME: 21708.456245 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8383568882753247 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.26658234 +# PT2 -0.12292162 0.00022438 +# rPT2 -0.12017229 0.00021936 +# +# E+PT2 -229.38950396 0.00022438 +# E+rPT2 -229.38675462 0.00021936 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 3.990395764666805E-003 + E = -229.266582337052 + Variance = 0.698822915029406 + PT norm = 0.151255699301772 + PT2 = -0.122921622467703 + rPT2 = -0.120172286460143 + E+PT2 = -229.389503959519 +/- 2.243799257650067E-004 + E+rPT2 = -229.386754623512 +/- 2.193613147436513E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.083332473660 + Vee = 238.679540441529 + Vecp = 0.000000000000000E+000 + T = 229.028979916290 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1385 -229.41119957 + -0.1695 -229.41224700 + -0.2126 -229.41102638 + -0.2630 -229.40935938 + -0.3163 -229.40775766 + -0.3689 -229.40632162 + -0.4180 -229.40472951 + =========== =================== + +* Number of unique beta determinants 41875 +* Number of unique alpha determinants 41839 + +.. >>>>> [ RES MEM : 3.451748 GB ] [ VIRT MEM : 9.623318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312.872906 s ] [ CPU TIME: 22003.851340 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5584001392126083 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2665823964 0.003990 0.245E-02 + 2 -229.2769287951 0.003628 0.334E-03 + 3 -229.2773907456 0.003940 0.664E-04 + 4 -229.2775194724 0.004294 0.210E-04 + 5 -229.2775593068 0.004523 0.241E-05 + 6 -229.2775651501 0.004624 0.351E-06 + 7 -229.2775660715 0.004644 0.501E-07 + 8 -229.2775662004 0.004642 0.684E-08 + 9 -229.2775662177 0.004637 0.890E-09 + 10 -229.2775662199 0.004636 0.102E-09 + 11 -229.2775662201 0.004635 0.113E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.814556 GB ] [ VIRT MEM : 10.030067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.314813 s ] [ CPU TIME: 25055.528977 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.492268 GB ] [ VIRT MEM : 9.662380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.354904 s ] [ CPU TIME: 25058.408836 s ] <<<<< .. + +* Energy of state 1 -229.2775662201457 +* S^2 of state 1 0.4634981260937222E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.492310 GB ] [ VIRT MEM : 9.657486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 359.914722 s ] [ CPU TIME: 25135.678543 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 3.492310 GB ] [ VIRT MEM : 9.657486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 359.915907 s ] [ CPU TIME: 25135.763921 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -229.2775662201457 + +.. >>>>> [ RES MEM : 3.521667 GB ] [ VIRT MEM : 9.687275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 360.045227 s ] [ CPU TIME: 25145.051402 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 3.521667 GB ] [ VIRT MEM : 9.687275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 360.046386 s ] [ CPU TIME: 25145.134886 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 398900 +* Number of fragmented tasks 14333 +* Number of threads for PT2 72 +* Memory (Gb) 3.554475373029709 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3917054719 0.845E-03 0.6656136328 0.0206839164 43.7627 + 4 -229.3904564045 0.161E-02 0.6576543019 0.0204634363 51.1198 + 5 -229.3909158823 0.131E-02 0.6582592908 0.0206033428 52.6707 + 6 -229.3905439584 0.108E-02 0.6561000063 0.0205361020 61.0460 + 7 -229.3903959462 0.934E-03 0.6549650858 0.0205178260 68.9190 + 8 -229.3900929186 0.863E-03 0.6538725007 0.0204404918 71.0950 + 10 -229.3896594496 0.729E-03 0.6509562266 0.0203765586 75.6831 + 12 -229.3901728629 0.734E-03 0.6550191149 0.0204341603 80.3672 + 13 -229.3903749168 0.705E-03 0.6554631327 0.0204864852 85.2760 + 14 -229.3908345681 0.802E-03 0.6596730168 0.0205289748 91.0320 + 17 -229.3911994261 0.773E-03 0.6628714179 0.0205619480 94.0490 + 18 -229.3910689548 0.740E-03 0.6619293177 0.0205448554 99.5090 + 19 -229.3910831371 0.745E-03 0.6616005831 0.0205554999 101.5260 + 21 -229.3908918074 0.686E-03 0.6604770796 0.0205225484 107.8600 + 23 -229.3908220865 0.620E-03 0.6601111320 0.0205059182 111.4326 + 24 -229.3906071041 0.632E-03 0.6586343767 0.0204742380 115.0233 + 27 -229.3906362701 0.562E-03 0.6594264221 0.0204636301 123.1900 + 28 -229.3905555244 0.527E-03 0.6590848394 0.0204427717 128.1104 + 30 -229.3906978013 0.501E-03 0.6602285223 0.0204581064 129.6330 + 32 -229.3907328875 0.459E-03 0.6598733140 0.0204777179 131.5211 + 33 -229.3906508728 0.452E-03 0.6595861959 0.0204560230 136.9780 + 34 -229.3906405737 0.479E-03 0.6597784433 0.0204466788 138.8171 + 35 -229.3908226686 0.500E-03 0.6614946129 0.0204641520 147.9388 + 36 -229.3909508885 0.502E-03 0.6622838182 0.0204837571 150.5030 + 37 -229.3908203577 0.498E-03 0.6613466450 0.0204645540 152.5157 + 40 -229.3909128096 0.465E-03 0.6621609637 0.0204716573 154.6708 + 41 -229.3909132076 0.454E-03 0.6617775616 0.0204823354 159.8153 + 43 -229.3908366516 0.459E-03 0.6609939680 0.0204758245 162.8510 + 44 -229.3909019364 0.454E-03 0.6614978872 0.0204840964 164.7181 + 46 -229.3910014762 0.427E-03 0.6621660266 0.0204991485 166.0670 + 47 -229.3909506876 0.429E-03 0.6615886407 0.0204980594 169.2580 + 49 -229.3909977192 0.415E-03 0.6616996172 0.0205117581 170.4000 + 50 -229.3911200262 0.410E-03 0.6625246219 0.0205314082 172.1387 + 51 -229.3911593730 0.404E-03 0.6627557559 0.0205382288 183.9720 + 54 -229.3911057470 0.385E-03 0.6625210372 0.0205274733 189.1490 + 56 -229.3910398333 0.375E-03 0.6620474397 0.0205189162 190.7472 + 60 -229.3908655428 0.365E-03 0.6608225084 0.0204929669 194.4930 + 62 -229.3909590125 0.354E-03 0.6613603164 0.0205095112 199.9413 + 68 -229.3910494062 0.319E-03 0.6621912954 0.0205147887 202.7134 + 70 -229.3909922733 0.313E-03 0.6618040301 0.0205053732 206.7224 + 71 -229.3908957181 0.323E-03 0.6611882572 0.0204902109 208.8230 + 74 -229.3908857771 0.312E-03 0.6612583163 0.0204849459 214.8365 + 76 -229.3908491820 0.304E-03 0.6606861047 0.0204870029 220.1630 + 78 -229.3908173339 0.304E-03 0.6603572021 0.0204851249 225.2690 + 80 -229.3907608587 0.300E-03 0.6599898326 0.0204765428 239.1763 + 89 -229.3907481387 0.272E-03 0.6599663943 0.0204723731 240.4446 + 91 -229.3907620949 0.268E-03 0.6598542929 0.0204792607 243.2370 + 95 -229.3907461653 0.251E-03 0.6596824375 0.0204785414 247.7071 + 97 -229.3907177268 0.249E-03 0.6594379448 0.0204758249 254.4330 + 101 -229.3907299611 0.242E-03 0.6595351798 0.0204781883 258.6128 + 103 -229.3907669670 0.242E-03 0.6597015327 0.0204864044 259.9110 + 104 -229.3907905235 0.240E-03 0.6599243377 0.0204884416 261.4630 + 105 -229.3907954189 0.238E-03 0.6600191289 0.0204877730 262.8480 + 107 -229.3907905573 0.235E-03 0.6600487445 0.0204852528 269.9342 + 114 -229.3907101013 0.229E-03 0.6593922996 0.0204749399 273.9640 + 118 -229.3906966594 0.225E-03 0.6593662872 0.0204709216 276.2637 + 119 -229.3906925472 0.223E-03 0.6593809243 0.0204694133 277.6360 + 121 -229.3906693855 0.216E-03 0.6592568954 0.0204646859 280.7429 + 122 -229.3906596871 0.214E-03 0.6592044571 0.0204628701 283.0663 + 124 -229.3906827251 0.212E-03 0.6594181788 0.0204650935 284.9327 + 125 -229.3907255097 0.214E-03 0.6596511641 0.0204730863 288.2769 + 128 -229.3907290238 0.213E-03 0.6596904280 0.0204730331 295.7755 + 134 -229.3907661038 0.209E-03 0.6599129487 0.0204794781 300.9881 + 138 -229.3907723396 0.209E-03 0.6598495187 0.0204826246 303.1059 + 139 -229.3908140702 0.211E-03 0.6601453982 0.0204885904 307.3359 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.715771 GB ] [ VIRT MEM : 9.577251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 668.573243 s ] [ CPU TIME: 47207.709095 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 3.715771 GB ] [ VIRT MEM : 9.577251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 668.574406 s ] [ CPU TIME: 47207.793022 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8510940819711494 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.27756622 +# PT2 -0.11324092 0.00020709 +# rPT2 -0.11096790 0.00020293 +# +# E+PT2 -229.39080714 0.00020709 +# E+rPT2 -229.38853412 0.00020293 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 4.634981260937222E-003 + E = -229.277566220146 + Variance = 0.660234132203994 + PT norm = 0.143120782443865 + PT2 = -0.113240915824467 + rPT2 = -0.110967898400676 + E+PT2 = -229.390807135970 +/- 2.070859335816447E-004 + E+rPT2 = -229.388534118546 +/- 2.029292210380717E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.075624556106 + Vee = 238.647461963953 + Vecp = 0.000000000000000E+000 + T = 229.042366593218 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1202 -229.40998767 + -0.1385 -229.41081274 + -0.1695 -229.41182588 + -0.2126 -229.41103029 + -0.2630 -229.40966884 + -0.3163 -229.40827477 + -0.3689 -229.40698937 + =========== =================== + +* Number of unique beta determinants 80281 +* Number of unique alpha determinants 80663 + +.. >>>>> [ RES MEM : 3.863152 GB ] [ VIRT MEM : 9.721039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 678.707905 s ] [ CPU TIME: 47932.939785 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.107556223869324 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2775662391 0.004635 0.113E-02 + 2 -229.2825933691 0.005009 0.137E-03 + 3 -229.2827813449 0.005280 0.310E-04 + 4 -229.2828409961 0.005565 0.919E-05 + 5 -229.2828630825 0.005782 0.207E-05 + 6 -229.2828679219 0.005891 0.287E-06 + 7 -229.2828688021 0.005915 0.595E-07 + 8 -229.2828689523 0.005913 0.101E-07 + 9 -229.2828689771 0.005909 0.139E-08 + 10 -229.2828689808 0.005906 0.195E-09 + 11 -229.2828689813 0.005905 0.219E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.494835 GB ] [ VIRT MEM : 10.441006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 784.659145 s ] [ CPU TIME: 55343.760018 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.850399 GB ] [ VIRT MEM : 9.707108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 784.749385 s ] [ CPU TIME: 55349.064431 s ] <<<<< .. + +* Energy of state 1 -229.2828689812816 +* S^2 of state 1 0.5904814129750142E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.842789 GB ] [ VIRT MEM : 9.697144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 791.713841 s ] [ CPU TIME: 55470.278274 s ] <<<<< .. + +* Number of generators 655349 + +.. >>>>> [ RES MEM : 3.842789 GB ] [ VIRT MEM : 9.697144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 791.715718 s ] [ CPU TIME: 55470.413396 s ] <<<<< .. + +* Number of selectors 655349 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -229.2828689812816 + +.. >>>>> [ RES MEM : 3.912067 GB ] [ VIRT MEM : 9.766541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 792.011811 s ] [ CPU TIME: 55491.679352 s ] <<<<< .. + +* Number of generators 655349 + +.. >>>>> [ RES MEM : 3.912067 GB ] [ VIRT MEM : 9.766541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 792.013666 s ] [ CPU TIME: 55491.812932 s ] <<<<< .. + +* Number of selectors 655349 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 790797 +* Number of fragmented tasks 15124 +* Number of threads for PT2 72 +* Memory (Gb) 7.104602259509265 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3897872581 0.192E-02 0.6267265731 0.0192111472 86.2739 + 4 -229.3909313378 0.159E-02 0.6370002112 0.0193046257 101.0969 + 6 -229.3894222816 0.145E-02 0.6250178785 0.0191349479 117.1469 + 7 -229.3894323353 0.123E-02 0.6259210893 0.0191086169 122.2549 + 8 -229.3890952562 0.112E-02 0.6223772324 0.0190930277 133.4559 + 10 -229.3897730495 0.966E-03 0.6257878836 0.0192118502 136.9485 + 12 -229.3900898580 0.832E-03 0.6283119448 0.0192509436 152.3455 + 14 -229.3901634190 0.712E-03 0.6288435667 0.0192598109 161.8589 + 15 -229.3900885389 0.666E-03 0.6271446899 0.0192856894 176.8523 + 19 -229.3909607036 0.789E-03 0.6347741154 0.0193683124 179.8399 + 20 -229.3908556365 0.755E-03 0.6340304369 0.0193552428 189.1869 + 22 -229.3909151089 0.684E-03 0.6342604404 0.0193711067 196.3271 + 23 -229.3910183657 0.662E-03 0.6355791103 0.0193695881 200.9951 + 24 -229.3908928564 0.646E-03 0.6347570108 0.0193519189 213.5201 + 27 -229.3913411976 0.649E-03 0.6389195881 0.0193908307 224.2470 + 28 -229.3912424931 0.633E-03 0.6382452107 0.0193739564 229.2549 + 29 -229.3912888200 0.612E-03 0.6387395672 0.0193769785 237.7491 + 31 -229.3910012213 0.572E-03 0.6364859140 0.0193414596 240.3809 + 33 -229.3910592344 0.540E-03 0.6364868319 0.0193607159 242.1079 + 34 -229.3910015557 0.512E-03 0.6359654947 0.0193576252 255.9249 + 35 -229.3911109809 0.509E-03 0.6366466935 0.0193760445 260.1492 + 37 -229.3912069619 0.507E-03 0.6376897168 0.0193795175 264.1922 + 40 -229.3913006900 0.473E-03 0.6383083791 0.0193947574 271.8459 + 41 -229.3912784089 0.462E-03 0.6382226331 0.0193901228 277.7579 + 42 -229.3911464467 0.470E-03 0.6375185586 0.0193663529 289.2611 + 43 -229.3912015253 0.462E-03 0.6378119364 0.0193773497 290.9969 + 45 -229.3912192480 0.436E-03 0.6383144785 0.0193702169 292.8570 + 47 -229.3913022706 0.461E-03 0.6389659476 0.0193790290 326.6819 + 54 -229.3912372453 0.415E-03 0.6379242543 0.0193866449 328.8345 + 58 -229.3911939512 0.399E-03 0.6375521239 0.0193843179 341.2180 + 61 -229.3912065589 0.374E-03 0.6375735656 0.0193898675 342.9736 + 63 -229.3912622915 0.366E-03 0.6381645891 0.0193922909 359.0582 + 69 -229.3913023584 0.356E-03 0.6384447932 0.0193980285 363.3869 + 71 -229.3914062936 0.354E-03 0.6390690277 0.0194165512 367.1247 + 73 -229.3914774042 0.348E-03 0.6397850187 0.0194215999 369.9679 + 75 -229.3914699372 0.340E-03 0.6396180860 0.0194235078 377.2979 + 76 -229.3914648998 0.335E-03 0.6396025831 0.0194226106 380.3819 + 77 -229.3914598483 0.332E-03 0.6397653547 0.0194163551 388.9235 + 79 -229.3914334555 0.326E-03 0.6395203270 0.0194148159 392.9409 + 83 -229.3914187620 0.312E-03 0.6394136998 0.0194139627 399.4236 + 85 -229.3914568056 0.297E-03 0.6397726136 0.0194170199 411.9969 + 89 -229.3913684774 0.287E-03 0.6391361191 0.0194043373 413.1855 + 91 -229.3913464862 0.278E-03 0.6389704923 0.0194017542 418.8319 + 92 -229.3913816512 0.277E-03 0.6392803628 0.0194053402 427.8738 + 94 -229.3913530922 0.274E-03 0.6391593028 0.0193992936 443.1129 + 96 -229.3913155799 0.274E-03 0.6388829826 0.0193935203 449.0408 + 97 -229.3912968032 0.272E-03 0.6388494832 0.0193882573 452.5949 + 103 -229.3912358630 0.261E-03 0.6384126663 0.0193814727 458.6819 + 104 -229.3912030876 0.260E-03 0.6381949295 0.0193759459 461.0399 + 107 -229.3911553280 0.255E-03 0.6379066917 0.0193678995 477.1219 + 114 -229.3911920305 0.251E-03 0.6384481203 0.0193660516 485.7659 + 123 -229.3912930715 0.236E-03 0.6389401738 0.0193874830 508.0659 + 125 -229.3912806990 0.233E-03 0.6390482767 0.0193807768 514.4603 + 135 -229.3913167725 0.226E-03 0.6392701982 0.0193880421 525.7469 + 137 -229.3913014470 0.221E-03 0.6392522307 0.0193835167 531.2547 + 138 -229.3912925470 0.219E-03 0.6392297704 0.0193812439 534.2549 + 139 -229.3912808914 0.218E-03 0.6391437180 0.0193795319 536.6725 + 143 -229.3912896872 0.216E-03 0.6392242696 0.0193806785 541.2699 + 144 -229.3912799319 0.214E-03 0.6391605696 0.0193788607 544.0709 + 145 -229.3912700540 0.213E-03 0.6390660015 0.0193780363 551.8469 + 149 -229.3913130295 0.205E-03 0.6394598864 0.0193812472 554.4688 + 151 -229.3912986320 0.203E-03 0.6394088367 0.0193779397 557.3788 + 153 -229.3912912033 0.200E-03 0.6394087064 0.0193755781 561.6228 + 156 -229.3912648194 0.197E-03 0.6392365570 0.0193713036 573.0128 + 159 -229.3912604236 0.187E-03 0.6393010011 0.0193678673 587.1668 + 163 -229.3912230726 0.183E-03 0.6390826509 0.0193611553 592.8034 + 165 -229.3912409804 0.183E-03 0.6392284004 0.0193634224 601.9717 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.160759 GB ] [ VIRT MEM : 9.687321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1396.396204 s ] [ CPU TIME: 98710.561541 s ] <<<<< .. + +* Number of generators 655349 + +.. >>>>> [ RES MEM : 4.160759 GB ] [ VIRT MEM : 9.687321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1396.398108 s ] [ CPU TIME: 98710.698643 s ] <<<<< .. + +* Number of selectors 655349 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8574583608156121 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.28286898 +# PT2 -0.10837664 0.00018050 +# rPT2 -0.10631819 0.00017707 +# +# E+PT2 -229.39124562 0.00018050 +# E+rPT2 -229.38918717 0.00017707 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 5.904814129750142E-003 + E = -229.282868981282 + Variance = 0.639362400134460 + PT norm = 0.139144621214248 + PT2 = -0.108376637955106 + rPT2 = -0.106318187539405 + E+PT2 = -229.391245619237 +/- 1.805007696035653E-004 + E+rPT2 = -229.389187168821 +/- 1.770724303301269E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.078635533544 + Vee = 238.634300685949 + Vecp = 0.000000000000000E+000 + T = 229.053236087525 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1110 -229.40411952 + -0.1202 -229.40818989 + -0.1385 -229.40997768 + -0.1695 -229.41126988 + -0.2126 -229.41080401 + -0.2630 -229.40968363 + -0.3163 -229.40846242 + =========== =================== + +* Number of unique beta determinants 155465 +* Number of unique alpha determinants 154961 + +.. >>>>> [ RES MEM : 4.388851 GB ] [ VIRT MEM : 10.051949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1421.252542 s ] [ CPU TIME: 100469.001928 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.197673566639423 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2828689922 0.005905 0.586E-03 + 2 -229.2855496879 0.006341 0.465E-04 + 3 -229.2856269223 0.006546 0.990E-05 + 4 -229.2856422884 0.006709 0.177E-05 + 5 -229.2856466644 0.006885 0.363E-06 + 6 -229.2856475877 0.006987 0.746E-07 + 7 -229.2856477619 0.007029 0.143E-07 + 8 -229.2856477977 0.007046 0.294E-08 + 9 -229.2856478054 0.007051 0.589E-09 + 10 -229.2856478069 0.007052 0.787E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.157707 GB ] [ VIRT MEM : 11.050499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1658.025244 s ] [ CPU TIME: 116928.213965 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.927422 GB ] [ VIRT MEM : 9.584179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1658.157673 s ] [ CPU TIME: 116933.418252 s ] <<<<< .. + +* Energy of state 1 -229.2856478069394 +* S^2 of state 1 0.7052063461006366E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.935799 GB ] [ VIRT MEM : 9.593338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1672.528617 s ] [ CPU TIME: 117148.713386 s ] <<<<< .. + +* Number of generators 1310480 + +.. >>>>> [ RES MEM : 3.935799 GB ] [ VIRT MEM : 9.593338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1672.531919 s ] [ CPU TIME: 117148.950925 s ] <<<<< .. + +* Number of selectors 1310480 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -229.2856478069394 + +.. >>>>> [ RES MEM : 4.096249 GB ] [ VIRT MEM : 9.754498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1673.268056 s ] [ CPU TIME: 117201.141894 s ] <<<<< .. + +* Number of generators 1310480 + +.. >>>>> [ RES MEM : 4.096249 GB ] [ VIRT MEM : 9.754498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1673.271358 s ] [ CPU TIME: 117201.378598 s ] <<<<< .. + +* Number of selectors 1310480 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1527514 +* Number of fragmented tasks 15484 +* Number of threads for PT2 72 +* Memory (Gb) 14.20485042631626 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3906410644 0.146E-02 0.6267786887 0.0185539431 168.5381 + 4 -229.3933675701 0.303E-02 0.6421573151 0.0190464142 204.2262 + 6 -229.3924743116 0.186E-02 0.6366209498 0.0189174107 263.3831 + 8 -229.3925722035 0.144E-02 0.6372381405 0.0189228924 267.7111 + 9 -229.3921548020 0.130E-02 0.6339096541 0.0188655750 284.1831 + 11 -229.3914887419 0.110E-02 0.6283476602 0.0187931969 310.8101 + 14 -229.3914171449 0.895E-03 0.6273655029 0.0187905110 320.3891 + 15 -229.3912989697 0.841E-03 0.6262262384 0.0187817970 333.1165 + 17 -229.3907592851 0.821E-03 0.6229496685 0.0186898743 341.2124 + 18 -229.3907651801 0.774E-03 0.6229698934 0.0186890627 350.2742 + 19 -229.3908048234 0.750E-03 0.6231901708 0.0186944566 389.7731 + 20 -229.3908530701 0.712E-03 0.6235423069 0.0187012190 419.2812 + 27 -229.3910106090 0.590E-03 0.6250199898 0.0187140494 424.1091 + 28 -229.3911433580 0.591E-03 0.6261657194 0.0187261499 433.9501 + 29 -229.3913891228 0.621E-03 0.6275358665 0.0187749757 467.6371 + 30 -229.3914118295 0.601E-03 0.6278765023 0.0187738781 469.6501 + 32 -229.3913293142 0.571E-03 0.6270150594 0.0187706458 474.3700 + 33 -229.3915175577 0.585E-03 0.6283131604 0.0187970438 484.3961 + 35 -229.3916061630 0.579E-03 0.6284999809 0.0188190652 516.1071 + 40 -229.3916842825 0.522E-03 0.6288152044 0.0188428508 533.8971 + 41 -229.3916764791 0.509E-03 0.6291865465 0.0188314768 564.4921 + 42 -229.3916378780 0.498E-03 0.6290387116 0.0188210695 572.1383 + 43 -229.3916346294 0.487E-03 0.6289003807 0.0188241756 575.9169 + 47 -229.3917065765 0.440E-03 0.6298583267 0.0188214264 581.1621 + 48 -229.3916840298 0.432E-03 0.6298194831 0.0188147440 605.5791 + 50 -229.3917809031 0.456E-03 0.6304060366 0.0188317498 609.8302 + 53 -229.3916882755 0.437E-03 0.6295119035 0.0188240947 638.5521 + 56 -229.3916741145 0.420E-03 0.6293085256 0.0188263482 644.1519 + 67 -229.3917381577 0.369E-03 0.6300430130 0.0188280264 652.8031 + 69 -229.3917978110 0.353E-03 0.6305073250 0.0188344653 672.5231 + 71 -229.3918557902 0.349E-03 0.6309901611 0.0188415009 696.9454 + 74 -229.3918762118 0.338E-03 0.6311001662 0.0188475937 747.5571 + 80 -229.3919151682 0.312E-03 0.6314491841 0.0188528951 764.9337 + 91 -229.3917157196 0.271E-03 0.6302563172 0.0188154073 772.3231 + 93 -229.3917513041 0.268E-03 0.6304533866 0.0188214414 796.3602 + 94 -229.3917230407 0.266E-03 0.6302021157 0.0188183322 828.0111 + 104 -229.3917490488 0.246E-03 0.6304540602 0.0188210110 846.3001 + 112 -229.3916320479 0.238E-03 0.6294359571 0.0188103889 848.9121 + 115 -229.3916876867 0.240E-03 0.6297336247 0.0188205767 867.7601 + 118 -229.3916788328 0.238E-03 0.6296749613 0.0188192317 873.2211 + 121 -229.3918357072 0.241E-03 0.6306831845 0.0188437958 881.4981 + 123 -229.3918536093 0.237E-03 0.6308180926 0.0188461319 887.9638 + 124 -229.3918578055 0.235E-03 0.6307743208 0.0188485461 890.5351 + 125 -229.3918546778 0.233E-03 0.6307635631 0.0188478240 897.2731 + 129 -229.3919034151 0.229E-03 0.6310517572 0.0188560989 912.2043 + 132 -229.3919046238 0.225E-03 0.6309551324 0.0188582006 919.9551 + 133 -229.3918846892 0.224E-03 0.6308137153 0.0188553880 927.6407 + 138 -229.3919122482 0.221E-03 0.6310624060 0.0188575506 930.1741 + 139 -229.3919354353 0.221E-03 0.6311878122 0.0188617164 953.6361 + 143 -229.3918753951 0.215E-03 0.6307664527 0.0188521258 955.8311 + 145 -229.3918770952 0.212E-03 0.6307202207 0.0188536621 970.9931 + 146 -229.3918976195 0.211E-03 0.6308474141 0.0188574730 981.1001 + 147 -229.3919127223 0.211E-03 0.6309538337 0.0188596735 989.7541 + 154 -229.3918272399 0.209E-03 0.6304116382 0.0188454333 1003.0995 + 155 -229.3918227448 0.207E-03 0.6303614277 0.0188451145 1010.2880 + 157 -229.3917964057 0.208E-03 0.6301627567 0.0188417437 1015.8449 + 158 -229.3917831317 0.207E-03 0.6301189029 0.0188387920 1024.0327 + 160 -229.3917721016 0.205E-03 0.6300019019 0.0188382252 1026.4710 + 161 -229.3917675837 0.204E-03 0.6299309928 0.0188384003 1029.8787 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.801647 GB ] [ VIRT MEM : 10.570580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2707.861208 s ] [ CPU TIME: 190870.116373 s ] <<<<< .. + +* Number of generators 1310480 + +.. >>>>> [ RES MEM : 4.801647 GB ] [ VIRT MEM : 10.570580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2707.864504 s ] [ CPU TIME: 190870.353480 s ] <<<<< .. + +* Number of selectors 1310480 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8604802038214258 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.28564781 +# PT2 -0.10611126 0.00020243 +# rPT2 -0.10414938 0.00019868 +# +# E+PT2 -229.39175907 0.00020243 +# E+rPT2 -229.38979719 0.00019868 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 7.052063461006366E-003 + E = -229.285647806939 + Variance = 0.629868024753091 + PT norm = 0.137248656516171 + PT2 = -0.106111263481255 + rPT2 = -0.104149381408317 + E+PT2 = -229.391759070421 +/- 2.024274176042742E-004 + E+rPT2 = -229.389797188348 +/- 1.986847543973755E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.081863705165 + Vee = 238.628209491304 + Vecp = 0.000000000000000E+000 + T = 229.059776628132 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1063 -229.41909126 + -0.1110 -229.40826023 + -0.1202 -229.40892967 + -0.1385 -229.41005673 + -0.1695 -229.41117960 + -0.2126 -229.41079124 + -0.2630 -229.40977708 + =========== =================== + +* Number of unique beta determinants 303397 +* Number of unique alpha determinants 307314 + +.. >>>>> [ RES MEM : 4.725937 GB ] [ VIRT MEM : 10.675713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2767.961249 s ] [ CPU TIME: 195105.186973 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.384540330618620 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2856478078 0.007052 0.265E-03 + 2 -229.2869220583 0.007393 0.113E-04 + 3 -229.2869496109 0.007407 0.278E-05 + 4 -229.2869528000 0.007414 0.224E-06 + 5 -229.2869533370 0.007417 0.301E-07 + 6 -229.2869534204 0.007418 0.460E-08 + 7 -229.2869534353 0.007420 0.960E-09 + 8 -229.2869534377 0.007421 0.114E-09 + 9 -229.2869534381 0.007421 0.196E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.018898 GB ] [ VIRT MEM : 13.548595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3284.113486 s ] [ CPU TIME: 231021.553625 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.675262 GB ] [ VIRT MEM : 10.617432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3284.359966 s ] [ CPU TIME: 231028.481650 s ] <<<<< .. + +* Energy of state 1 -229.2869534380984 +* S^2 of state 1 0.7420906725828960E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.596962 GB ] [ VIRT MEM : 10.543407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3311.844213 s ] [ CPU TIME: 231390.967260 s ] <<<<< .. + +* Number of generators 2620282 + +.. >>>>> [ RES MEM : 4.596962 GB ] [ VIRT MEM : 10.543407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3311.850540 s ] [ CPU TIME: 231391.421947 s ] <<<<< .. + +* Number of selectors 2620282 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -229.2869534380984 + +.. >>>>> [ RES MEM : 4.899933 GB ] [ VIRT MEM : 10.846573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3313.465494 s ] [ CPU TIME: 231488.196910 s ] <<<<< .. + +* Number of generators 2620282 + +.. >>>>> [ RES MEM : 4.899933 GB ] [ VIRT MEM : 10.846573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3313.471768 s ] [ CPU TIME: 231488.647869 s ] <<<<< .. + +* Number of selectors 2620282 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 2981307 +* Number of fragmented tasks 15588 +* Number of threads for PT2 72 +* Memory (Gb) 18.30062223277986 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3922232370 0.347E-02 0.6251010476 0.0186748825 356.9859 + 4 -229.3916457490 0.268E-02 0.6209763378 0.0186065757 369.4444 + 5 -229.3919298448 0.198E-02 0.6238546268 0.0186253329 384.7709 + 6 -229.3918434290 0.156E-02 0.6214818715 0.0186616269 488.4965 + 8 -229.3915411944 0.118E-02 0.6209197535 0.0185656026 521.2960 + 9 -229.3911621707 0.108E-02 0.6188751383 0.0184877468 526.8359 + 11 -229.3914309367 0.879E-03 0.6206357054 0.0185247352 582.4662 + 12 -229.3915772273 0.801E-03 0.6212634627 0.0185566747 601.3872 + 13 -229.3918655169 0.793E-03 0.6231046970 0.0186103450 614.7590 + 14 -229.3919432095 0.737E-03 0.6235938946 0.0186213314 677.1981 + 15 -229.3919846199 0.686E-03 0.6234870436 0.0186428032 700.7909 + 17 -229.3914873619 0.672E-03 0.6202816637 0.0185624994 717.1134 + 18 -229.3913634900 0.646E-03 0.6197203856 0.0185368094 721.9051 + 19 -229.3913466210 0.603E-03 0.6196470114 0.0185295855 791.6720 + 22 -229.3915731809 0.567E-03 0.6228598443 0.0185228591 839.3506 + 24 -229.3914098655 0.531E-03 0.6213960562 0.0185055542 841.8691 + 27 -229.3915640495 0.543E-03 0.6221312514 0.0185313795 911.2450 + 29 -229.3913646454 0.524E-03 0.6203808413 0.0185116795 946.9936 + 30 -229.3913554530 0.506E-03 0.6204247607 0.0185058262 949.7041 + 31 -229.3911986800 0.517E-03 0.6193723494 0.0184815028 1008.0941 + 34 -229.3912607842 0.458E-03 0.6201511945 0.0184830746 1068.5211 + 35 -229.3913044129 0.446E-03 0.6202123773 0.0184949868 1097.2920 + 41 -229.3914669469 0.410E-03 0.6211277374 0.0185249886 1230.0431 + 49 -229.3915078935 0.367E-03 0.6218987174 0.0185205628 1240.0830 + 50 -229.3914988663 0.366E-03 0.6216410790 0.0185256962 1269.8101 + 51 -229.3914758397 0.359E-03 0.6214370271 0.0185239053 1283.2399 + 53 -229.3914616339 0.348E-03 0.6214211703 0.0185198844 1290.1820 + 54 -229.3914088682 0.345E-03 0.6208740129 0.0185167218 1295.5521 + 55 -229.3914930811 0.336E-03 0.6213736369 0.0185314624 1330.6221 + 58 -229.3915907811 0.340E-03 0.6216960801 0.0185543816 1415.6351 + 67 -229.3915584871 0.329E-03 0.6214430421 0.0185506631 1446.3259 + 71 -229.3914961289 0.307E-03 0.6209976756 0.0185414302 1480.3496 + 75 -229.3915611208 0.296E-03 0.6212696792 0.0185552457 1506.8839 + 77 -229.3915869832 0.294E-03 0.6214742400 0.0185590879 1564.3075 + 82 -229.3915399613 0.282E-03 0.6215122924 0.0185426832 1573.8339 + 84 -229.3915673398 0.274E-03 0.6214170559 0.0185537311 1595.0895 + 86 -229.3915806861 0.269E-03 0.6215205847 0.0185556653 1612.0470 + 91 -229.3917230595 0.276E-03 0.6228268946 0.0185693254 1651.7580 + 92 -229.3917252720 0.273E-03 0.6227858078 0.0185709583 1696.5407 + 94 -229.3917944942 0.274E-03 0.6232840072 0.0185811104 1725.9015 + 107 -229.3916618340 0.261E-03 0.6223326170 0.0185613171 1741.6995 + 111 -229.3917538242 0.254E-03 0.6228910682 0.0185772035 1749.8610 + 112 -229.3917781667 0.253E-03 0.6229666944 0.0185830671 1765.0465 + 113 -229.3917739568 0.251E-03 0.6229219827 0.0185827945 1771.6209 + 114 -229.3917432749 0.251E-03 0.6226778020 0.0185785959 1785.5960 + 119 -229.3917544751 0.244E-03 0.6227935592 0.0185787629 1803.5420 + 120 -229.3917571418 0.242E-03 0.6228445318 0.0185782175 1818.0516 + 122 -229.3917428739 0.238E-03 0.6229089524 0.0185721738 1849.5359 + 125 -229.3917814750 0.234E-03 0.6231551972 0.0185784378 1856.1460 + 126 -229.3917616893 0.233E-03 0.6229984541 0.0185762166 1891.5183 + 131 -229.3917038795 0.222E-03 0.6224836329 0.0185702920 1897.2796 + 132 -229.3917146907 0.221E-03 0.6225153931 0.0185729629 1903.6013 + 134 -229.3916825324 0.219E-03 0.6223744957 0.0185660064 1917.3962 + 135 -229.3916628313 0.218E-03 0.6223020636 0.0185616505 1937.6878 + 136 -229.3916680708 0.217E-03 0.6223316970 0.0185623034 1939.9293 + 137 -229.3916853198 0.216E-03 0.6223906993 0.0185664761 1945.7420 + 138 -229.3916658386 0.215E-03 0.6223278693 0.0185618837 1948.1260 + 139 -229.3916323208 0.216E-03 0.6220859690 0.0185569161 1963.5181 + 142 -229.3916188197 0.212E-03 0.6219791721 0.0185549538 1975.2504 + 144 -229.3916083906 0.210E-03 0.6218639468 0.0185542454 1977.6490 + 145 -229.3916143189 0.209E-03 0.6218981337 0.0185553038 2010.5253 + 146 -229.3916279014 0.208E-03 0.6220776025 0.0185556995 2020.6554 + 148 -229.3916138276 0.205E-03 0.6219632834 0.0185538000 2032.9780 + 150 -229.3915968410 0.203E-03 0.6219549732 0.0185490136 2042.4640 + 153 -229.3916081974 0.202E-03 0.6218614530 0.0185550490 2067.5820 + 155 -229.3915758615 0.202E-03 0.6216231333 0.0185504483 2092.3832 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.786350 GB ] [ VIRT MEM : 11.785252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5416.345501 s ] [ CPU TIME: 377668.612085 s ] <<<<< .. + +* Number of generators 2620282 + +.. >>>>> [ RES MEM : 5.786350 GB ] [ VIRT MEM : 11.785252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5416.351573 s ] [ CPU TIME: 377669.048509 s ] <<<<< .. + +* Number of selectors 2620282 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8623756975785893 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.28695344 +# PT2 -0.10462242 0.00020183 +# rPT2 -0.10271698 0.00019816 +# +# E+PT2 -229.39157586 0.00020183 +# E+rPT2 -229.38967042 0.00019816 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 7.420906725828960E-003 + E = -229.286953438098 + Variance = 0.621623133338717 + PT norm = 0.136200030427558 + PT2 = -0.104622423442350 + rPT2 = -0.102716977463564 + E+PT2 = -229.391575861541 +/- 2.018328609080287E-004 + E+rPT2 = -229.389670415562 +/- 1.981569604600153E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.081263866821 + Vee = 238.624126632926 + Vecp = 0.000000000000000E+000 + T = 229.061954017007 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1041 -229.38057960 + -0.1063 -229.40480362 + -0.1110 -229.40555582 + -0.1202 -229.40780546 + -0.1385 -229.40947779 + -0.1695 -229.41079797 + -0.2126 -229.41057614 + =========== =================== + +* Number of unique beta determinants 551902 +* Number of unique alpha determinants 568770 + +.. >>>>> [ RES MEM : 5.653244 GB ] [ VIRT MEM : 11.947021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5582.228065 s ] [ CPU TIME: 389217.782306 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 8.633484434336424 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2869534384 0.007421 0.283E-03 + 2 -229.2883497598 0.007816 0.123E-04 + 3 -229.2883801609 0.007875 0.313E-05 + 4 -229.2883837841 0.007905 0.294E-06 + 5 -229.2883844964 0.007935 0.495E-07 + 6 -229.2883846544 0.007957 0.110E-07 + 7 -229.2883846898 0.007969 0.235E-08 + 8 -229.2883846963 0.007972 0.427E-09 + 9 -229.2883846976 0.007972 0.104E-09 + 10 -229.2883846979 0.007972 0.204E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.051487 GB ] [ VIRT MEM : 18.282513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7181.665629 s ] [ CPU TIME: 500431.549577 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.973320 GB ] [ VIRT MEM : 12.264919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7182.200675 s ] [ CPU TIME: 500438.683480 s ] <<<<< .. + +* Energy of state 1 -229.2883846978802 +* S^2 of state 1 0.7972375496237274E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.518326 GB ] [ VIRT MEM : 11.428318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7237.470089 s ] [ CPU TIME: 501110.224357 s ] <<<<< .. + +* Number of generators 5239761 + +.. >>>>> [ RES MEM : 5.518326 GB ] [ VIRT MEM : 11.428318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7237.482314 s ] [ CPU TIME: 501111.102362 s ] <<<<< .. + +* Number of selectors 5239761 +* Number of comb teeth 100 +* pt2_n_tasks_max 524 +* PT2 Energy denominator -229.2883846978802 + +.. >>>>> [ RES MEM : 6.436703 GB ] [ VIRT MEM : 12.350529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7241.106543 s ] [ CPU TIME: 501290.485009 s ] <<<<< .. + +* Number of generators 5239761 + +.. >>>>> [ RES MEM : 6.436703 GB ] [ VIRT MEM : 12.350529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7241.118190 s ] [ CPU TIME: 501290.496568 s ] <<<<< .. + +* Number of selectors 5239761 +* Number of comb teeth 100 +* pt2_n_tasks_max 524 +* Number of tasks 5824473 +* Number of fragmented tasks 15652 +* Number of threads for PT2 72 +* Memory (Gb) 18.57647627022117 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3908707552 0.842E-03 0.6135156228 0.0180498564 579.1831 + 4 -229.3913606750 0.747E-03 0.6146702664 0.0181760130 737.0769 + 5 -229.3901054061 0.135E-02 0.6069773351 0.0179566285 822.0847 + 6 -229.3898758871 0.113E-02 0.6055140757 0.0179203804 986.1950 + 7 -229.3900526848 0.946E-03 0.6064482307 0.0179689289 1008.6783 + 8 -229.3909484788 0.124E-02 0.6127475367 0.0181004846 1133.5349 + 9 -229.3911445365 0.106E-02 0.6130777063 0.0181639167 1220.4185 + 11 -229.3908419276 0.860E-03 0.6093978016 0.0181632817 1277.4477 + 12 -229.3906758847 0.784E-03 0.6080505158 0.0181418281 1340.8435 + 13 -229.3907725864 0.726E-03 0.6104157952 0.0181135474 1356.4640 + 14 -229.3909652593 0.700E-03 0.6114709388 0.0181512847 1483.0058 + 15 -229.3908807802 0.656E-03 0.6108529236 0.0181365657 1490.3597 + 17 -229.3908072046 0.602E-03 0.6093172884 0.0181569650 1523.9698 + 18 -229.3911403488 0.660E-03 0.6117534352 0.0182001579 1568.6320 + 19 -229.3918281975 0.896E-03 0.6160770353 0.0183125292 1635.2562 + 20 -229.3918706247 0.851E-03 0.6163710373 0.0183164194 1732.5408 + 21 -229.3919099047 0.810E-03 0.6166723824 0.0183163780 1799.0849 + 24 -229.3914194448 0.769E-03 0.6130153596 0.0182504140 1876.2847 + 25 -229.3913294194 0.728E-03 0.6125685479 0.0182308072 1887.9438 + 26 -229.3913971769 0.703E-03 0.6136694544 0.0182252962 1897.9293 + 27 -229.3916205985 0.713E-03 0.6149734339 0.0182629334 2010.9109 + 28 -229.3915787396 0.688E-03 0.6145547727 0.0182588108 2067.7928 + 29 -229.3916748853 0.670E-03 0.6153060490 0.0182687755 2089.7739 + 30 -229.3917911271 0.658E-03 0.6159994683 0.0182880860 2198.1607 + 32 -229.3918528703 0.664E-03 0.6165102838 0.0182969088 2261.2879 + 34 -229.3916841915 0.636E-03 0.6156588321 0.0182634629 2361.1528 + 36 -229.3916264501 0.602E-03 0.6152674684 0.0182552070 2383.9099 + 37 -229.3916750139 0.585E-03 0.6153479793 0.0182682319 2423.7212 + 39 -229.3917668181 0.560E-03 0.6158002271 0.0182854799 2472.0988 + 40 -229.3917520723 0.546E-03 0.6156687910 0.0182835191 2490.0916 + 41 -229.3917879805 0.537E-03 0.6155931386 0.0182977853 2542.4978 + 42 -229.3918791799 0.532E-03 0.6160948982 0.0183156397 2622.3569 + 43 -229.3918921744 0.520E-03 0.6160114295 0.0183220664 2645.7789 + 44 -229.3919451242 0.510E-03 0.6163002489 0.0183320514 2689.6316 + 45 -229.3920350534 0.502E-03 0.6167891461 0.0183509330 2691.5634 + 47 -229.3920630735 0.481E-03 0.6170337773 0.0183559751 2776.0478 + 48 -229.3921907585 0.488E-03 0.6177244015 0.0183802256 2827.3237 + 50 -229.3920260727 0.488E-03 0.6167290481 0.0183516655 2861.0748 + 51 -229.3920288330 0.479E-03 0.6166624600 0.0183532639 2897.8233 + 53 -229.3920547009 0.463E-03 0.6171383690 0.0183491169 2917.9172 + 54 -229.3920892449 0.455E-03 0.6173164462 0.0183557699 2922.3037 + 55 -229.3921381401 0.446E-03 0.6176943712 0.0183629157 2965.0394 + 56 -229.3921438441 0.438E-03 0.6176574585 0.0183653698 2966.4952 + 58 -229.3920016876 0.443E-03 0.6167033099 0.0183446357 3023.3698 + 60 -229.3919331409 0.431E-03 0.6163365554 0.0183314480 3041.3907 + 61 -229.3918567926 0.431E-03 0.6157789330 0.0183200501 3078.6891 + 63 -229.3918934547 0.411E-03 0.6160969864 0.0183241233 3132.5426 + 67 -229.3919462450 0.388E-03 0.6162720640 0.0183375862 3156.7705 + 69 -229.3919777245 0.383E-03 0.6164847835 0.0183420741 3293.7099 + 75 -229.3919880679 0.364E-03 0.6166804510 0.0183404193 3300.7701 + 76 -229.3920041662 0.359E-03 0.6167887556 0.0183426882 3319.7007 + 77 -229.3919896568 0.356E-03 0.6167437491 0.0183395846 3396.2727 + 80 -229.3919427133 0.343E-03 0.6165626361 0.0183297430 3444.3779 + 82 -229.3919118926 0.336E-03 0.6164595081 0.0183222689 3481.9950 + 84 -229.3917325220 0.325E-03 0.6150686619 0.0182994572 3527.9801 + 87 -229.3918451173 0.322E-03 0.6157671014 0.0183184364 3609.6398 + 90 -229.3917326504 0.321E-03 0.6151794701 0.0182960570 3631.3103 + 92 -229.3917818730 0.316E-03 0.6155519058 0.0183022645 3681.7416 + 94 -229.3918598188 0.310E-03 0.6162009009 0.0183108728 3722.2258 + 96 -229.3918455612 0.304E-03 0.6160217560 0.0183106868 3767.8644 + 104 -229.3917018999 0.280E-03 0.6148444496 0.0182931356 3790.4440 + 105 -229.3917143628 0.278E-03 0.6148374099 0.0182975111 3835.6944 + 110 -229.3916779388 0.269E-03 0.6144485122 0.0182950026 3844.8120 + 111 -229.3917042677 0.268E-03 0.6146171664 0.0182988157 3893.5827 + 112 -229.3916836779 0.266E-03 0.6144897996 0.0182956778 3900.2700 + 114 -229.3917129963 0.258E-03 0.6146548069 0.0183023012 3941.3363 + 115 -229.3917064034 0.256E-03 0.6146472505 0.0183006434 3943.6678 + 117 -229.3917069188 0.254E-03 0.6146697726 0.0183006035 3948.6063 + 118 -229.3916947557 0.252E-03 0.6146262734 0.0182976882 3962.9313 + 120 -229.3917263905 0.251E-03 0.6147678106 0.0183036941 4001.3528 + 122 -229.3916875155 0.249E-03 0.6145758403 0.0182961770 4025.9072 + 123 -229.3916777068 0.247E-03 0.6144984963 0.0182946925 4034.7977 + 124 -229.3916851572 0.242E-03 0.6145245006 0.0182960718 4050.3878 + 125 -229.3916609562 0.241E-03 0.6143619890 0.0182922537 4073.6428 + 126 -229.3916467786 0.240E-03 0.6142380765 0.0182907847 4096.9760 + 127 -229.3916752463 0.240E-03 0.6144656981 0.0182941450 4155.4538 + 131 -229.3916727243 0.236E-03 0.6145244874 0.0182912818 4170.6681 + 135 -229.3917117890 0.231E-03 0.6147963433 0.0182980455 4205.7042 + 136 -229.3916935062 0.230E-03 0.6147467403 0.0182934208 4220.6798 + 137 -229.3917031708 0.229E-03 0.6148739418 0.0182937274 4235.0800 + 138 -229.3917106993 0.227E-03 0.6148931633 0.0182955670 4282.8769 + 142 -229.3917572839 0.224E-03 0.6153122049 0.0182999391 4304.6853 + 143 -229.3917802903 0.224E-03 0.6154627227 0.0183037591 4314.3080 + 144 -229.3917842845 0.223E-03 0.6155568439 0.0183028736 4328.8785 + 145 -229.3917828049 0.221E-03 0.6155403176 0.0183027377 4356.0031 + 147 -229.3917449714 0.220E-03 0.6152975052 0.0182965815 4404.8798 + 148 -229.3917550392 0.219E-03 0.6153232203 0.0182991591 4412.3348 + 150 -229.3917552856 0.217E-03 0.6153843695 0.0182975667 4427.4664 + 151 -229.3917552460 0.214E-03 0.6153207049 0.0182993516 4433.2175 + 152 -229.3917482492 0.213E-03 0.6153115671 0.0182973954 4461.5132 + 153 -229.3917345268 0.212E-03 0.6152262300 0.0182949725 4469.0628 + 154 -229.3917565882 0.212E-03 0.6154335645 0.0182968908 4482.6364 + 155 -229.3917452048 0.211E-03 0.6154035094 0.0182940449 4508.9198 + 156 -229.3917525171 0.210E-03 0.6154564368 0.0182949682 4539.3356 + 157 -229.3917327672 0.209E-03 0.6153623437 0.0182909387 4561.9099 + 158 -229.3917091484 0.209E-03 0.6151795200 0.0182879059 4580.4411 + 159 -229.3917193043 0.208E-03 0.6152462369 0.0182893213 4592.6018 + 160 -229.3917366009 0.207E-03 0.6153198688 0.0182930809 4599.7358 + 162 -229.3917281445 0.206E-03 0.6153703224 0.0182889568 4609.6307 + 163 -229.3917327271 0.205E-03 0.6153929303 0.0182896389 4627.7000 + 165 -229.3917215465 0.202E-03 0.6153296884 0.0182876068 4662.8638 + 169 -229.3917154329 0.200E-03 0.6153035409 0.0182869726 4685.1932 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.988632 GB ] [ VIRT MEM : 13.680401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11946.417675 s ] [ CPU TIME: 826643.856084 s ] <<<<< .. + +* Number of generators 5239761 + +.. >>>>> [ RES MEM : 7.988632 GB ] [ VIRT MEM : 13.680401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11946.429107 s ] [ CPU TIME: 826643.867431 s ] <<<<< .. + +* Number of selectors 5239761 +* Number of comb teeth 100 +* pt2_n_tasks_max 524 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8640741470348783 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.28838470 +# PT2 -0.10333074 0.00020042 +# rPT2 -0.10147506 0.00019682 +# +# E+PT2 -229.39171543 0.00020042 +# E+rPT2 -229.38985976 0.00019682 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 7.972375496237274E-003 + E = -229.288384697880 + Variance = 0.615303540871696 + PT norm = 0.135229333262125 + PT2 = -0.103330735065604 + rPT2 = -0.101475063364853 + E+PT2 = -229.391715432946 +/- 2.004197515365145E-004 + E+rPT2 = -229.389859761245 +/- 1.968205004428137E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.082252471265 + Vee = 238.620675711342 + Vecp = 0.000000000000000E+000 + T = 229.064962283253 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1027 -229.40533093 + -0.1041 -229.39188858 + -0.1063 -229.40270133 + -0.1110 -229.40458271 + -0.1202 -229.40717242 + -0.1385 -229.40908303 + -0.1695 -229.41051550 + =========== =================== + +* Number of unique beta determinants 946539 +* Number of unique alpha determinants 982830 + +.. >>>>> [ RES MEM : 8.313869 GB ] [ VIRT MEM : 15.199238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12502.879327 s ] [ CPU TIME: 865368.109749 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 72 +* Memory(Gb) 16.80980693921447 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2883846986 0.007972 0.284E-03 + 2 -229.2898648293 0.008534 0.110E-04 + 3 -229.2898919462 0.008536 0.309E-05 + 4 -229.2898949640 0.008529 0.109E-06 + 5 -229.2898953188 0.008511 0.163E-07 + 6 -229.2898953636 0.008499 0.437E-08 + 7 -229.2898953763 0.008489 0.846E-09 + 8 -229.2898953792 0.008485 0.127E-09 + 9 -229.2898953796 0.008485 0.202E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.826263 GB ] [ VIRT MEM : 28.055733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17461.852428 s ] [ CPU TIME: 1210219.747492 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.138760 GB ] [ VIRT MEM : 16.022514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17462.787796 s ] [ CPU TIME: 1210227.198005 s ] <<<<< .. + +* Energy of state 1 -229.2898953796114 +* S^2 of state 1 0.8484738861616301E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.068398 GB ] [ VIRT MEM : 13.435577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17575.116337 s ] [ CPU TIME: 1211571.671574 s ] <<<<< .. + +* Number of generators 10479277 + +.. >>>>> [ RES MEM : 8.068398 GB ] [ VIRT MEM : 13.435577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17575.139389 s ] [ CPU TIME: 1211573.328567 s ] <<<<< .. + +* Number of selectors 10479277 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.2898953796114 + +.. >>>>> [ RES MEM : 9.847073 GB ] [ VIRT MEM : 15.217152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17583.830240 s ] [ CPU TIME: 1212006.269236 s ] <<<<< .. + +* Number of generators 10479277 + +.. >>>>> [ RES MEM : 9.847073 GB ] [ VIRT MEM : 15.217152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17583.852185 s ] [ CPU TIME: 1212006.291072 s ] <<<<< .. + +* Number of selectors 10479277 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* Number of tasks 11169872 +* Number of fragmented tasks 15723 +* Number of threads for PT2 72 +* Memory (Gb) 19.11319482248276 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3915606323 0.300E-03 0.6052998960 0.0179780126 1107.0435 + 4 -229.3925979699 0.112E-02 0.6127611852 0.0181369821 1311.7209 + 5 -229.3923089744 0.858E-03 0.6108777023 0.0180994741 1494.2665 + 6 -229.3921589986 0.666E-03 0.6104034441 0.0180675044 1713.5955 + 7 -229.3924928880 0.684E-03 0.6142996935 0.0180754601 1947.3205 + 8 -229.3923012462 0.621E-03 0.6137662618 0.0180398139 2155.8270 + 9 -229.3924177400 0.543E-03 0.6142549556 0.0180608562 2270.6135 + 10 -229.3919652049 0.624E-03 0.6106032489 0.0180044417 2303.5976 + 11 -229.3917083660 0.645E-03 0.6091610980 0.0179525280 2395.7500 + 12 -229.3915180556 0.618E-03 0.6079590620 0.0179166778 2554.3745 + 13 -229.3911721334 0.669E-03 0.6059438643 0.0178568647 2590.7845 + 14 -229.3912924370 0.630E-03 0.6056766605 0.0179033681 2755.5304 + 15 -229.3910728810 0.627E-03 0.6049506817 0.0178541432 2860.4282 + 16 -229.3910627481 0.596E-03 0.6045608682 0.0178623410 2928.7745 + 17 -229.3913874072 0.649E-03 0.6060140776 0.0179288472 2936.2195 + 18 -229.3914251517 0.613E-03 0.6053862092 0.0179570711 3042.3302 + 19 -229.3914601921 0.588E-03 0.6060390357 0.0179501131 3244.7356 + 20 -229.3914056469 0.560E-03 0.6060308952 0.0179384325 3359.4686 + 21 -229.3912434781 0.557E-03 0.6042620423 0.0179302167 3399.3736 + 22 -229.3912590554 0.540E-03 0.6043396261 0.0179297194 3495.4778 + 23 -229.3913958097 0.534E-03 0.6050454248 0.0179562042 3555.3715 + 25 -229.3910264180 0.576E-03 0.6025134464 0.0178975095 3659.5694 + 27 -229.3909718409 0.543E-03 0.6028229982 0.0178692970 3758.1514 + 28 -229.3910991725 0.539E-03 0.6035106179 0.0178927958 3947.9555 + 29 -229.3911138525 0.520E-03 0.6032814985 0.0179024178 4117.3535 + 30 -229.3911211074 0.502E-03 0.6030169046 0.0179099805 4145.6288 + 31 -229.3911473454 0.489E-03 0.6031419297 0.0179146065 4158.8576 + 32 -229.3912317016 0.481E-03 0.6036307936 0.0179290849 4375.9914 + 34 -229.3914990108 0.497E-03 0.6056289228 0.0179642066 4494.9886 + 35 -229.3915385452 0.484E-03 0.6056790202 0.0179766245 4595.4975 + 37 -229.3915351391 0.464E-03 0.6057707761 0.0179706227 4713.2395 + 38 -229.3915055686 0.453E-03 0.6052697590 0.0179727273 4725.9034 + 39 -229.3914402436 0.446E-03 0.6049187792 0.0179610433 4730.1956 + 40 -229.3915039259 0.437E-03 0.6051526148 0.0179753993 4793.5239 + 41 -229.3915141262 0.426E-03 0.6052929311 0.0179752586 4940.6346 + 42 -229.3914862379 0.417E-03 0.6050120533 0.0179745622 5060.4377 + 43 -229.3915553671 0.413E-03 0.6053409541 0.0179886686 5121.4751 + 44 -229.3915961085 0.395E-03 0.6058159636 0.0179879503 5142.1465 + 45 -229.3915089420 0.396E-03 0.6052263021 0.0179748518 5230.2547 + 47 -229.3914943253 0.380E-03 0.6052234716 0.0179714728 5323.8901 + 48 -229.3914708170 0.373E-03 0.6050139079 0.0179684030 5408.5677 + 49 -229.3915181652 0.368E-03 0.6053521337 0.0179755702 5414.3092 + 50 -229.3916569587 0.377E-03 0.6064353664 0.0179953439 5450.7316 + 51 -229.3916133080 0.372E-03 0.6061159217 0.0179888989 5574.1330 + 52 -229.3915442722 0.371E-03 0.6056622870 0.0179781428 5636.4735 + 54 -229.3915251794 0.358E-03 0.6054011081 0.0179791764 5724.4851 + 56 -229.3915768340 0.345E-03 0.6056559544 0.0179906021 5730.9135 + 58 -229.3914608142 0.343E-03 0.6048596983 0.0179729868 5830.5172 + 60 -229.3913326091 0.343E-03 0.6040958559 0.0179508820 5888.3267 + 61 -229.3912686700 0.344E-03 0.6037526098 0.0179391776 5896.7495 + 62 -229.3912975519 0.332E-03 0.6036599671 0.0179515917 5965.7145 + 63 -229.3914218948 0.350E-03 0.6044124356 0.0179726751 6026.0414 + 65 -229.3914668674 0.353E-03 0.6046002849 0.0179830890 6047.0447 + 67 -229.3915580581 0.340E-03 0.6050754328 0.0180004155 6106.8766 + 68 -229.3915549770 0.335E-03 0.6051845436 0.0179961694 6187.3625 + 70 -229.3914618759 0.332E-03 0.6044915795 0.0179838465 6202.1064 + 71 -229.3914531277 0.327E-03 0.6046227378 0.0179783444 6239.5987 + 73 -229.3913584503 0.325E-03 0.6040116736 0.0179637932 6314.5741 + 74 -229.3913577569 0.320E-03 0.6040257477 0.0179630996 6404.0636 + 76 -229.3914073759 0.315E-03 0.6043769694 0.0179701592 6466.5463 + 77 -229.3914097023 0.316E-03 0.6041871151 0.0179753419 6493.8174 + 79 -229.3914131660 0.309E-03 0.6042624244 0.0179741541 6553.8157 + 80 -229.3914138293 0.305E-03 0.6041501028 0.0179772546 6615.3415 + 81 -229.3914129731 0.301E-03 0.6043645049 0.0179728453 6624.0644 + 82 -229.3914439642 0.299E-03 0.6046953524 0.0179741468 6691.4140 + 84 -229.3914771344 0.296E-03 0.6050245252 0.0179761769 6781.3593 + 86 -229.3914563755 0.290E-03 0.6048343189 0.0179736260 6795.0866 + 87 -229.3914746275 0.287E-03 0.6050050349 0.0179749888 6829.3596 + 88 -229.3914710768 0.284E-03 0.6051602245 0.0179708359 6842.9120 + 89 -229.3914990848 0.282E-03 0.6053682510 0.0179747599 6904.6815 + 90 -229.3915482277 0.283E-03 0.6056884435 0.0179822991 6926.4064 + 91 -229.3915331906 0.283E-03 0.6057662953 0.0179757224 6976.6113 + 93 -229.3915030397 0.278E-03 0.6055067115 0.0179727132 6982.4193 + 94 -229.3915279734 0.276E-03 0.6057095959 0.0179754857 6987.5631 + 95 -229.3914831523 0.277E-03 0.6053491493 0.0179697607 7019.1659 + 96 -229.3914660495 0.274E-03 0.6051895880 0.0179686459 7025.5051 + 97 -229.3915254412 0.278E-03 0.6054402786 0.0179815873 7089.9550 + 98 -229.3915236014 0.275E-03 0.6053726848 0.0179826373 7095.4321 + 100 -229.3916006215 0.268E-03 0.6059159028 0.0179939229 7127.1295 + 101 -229.3916130494 0.265E-03 0.6060703862 0.0179943505 7144.2471 + 103 -229.3915533160 0.264E-03 0.6057982566 0.0179824465 7182.0735 + 104 -229.3915594730 0.261E-03 0.6058248295 0.0179839239 7243.6537 + 105 -229.3915308202 0.260E-03 0.6056086594 0.0179797152 7249.0864 + 106 -229.3915557374 0.259E-03 0.6057710488 0.0179836393 7270.6075 + 107 -229.3915390279 0.257E-03 0.6056848718 0.0179797454 7275.6885 + 108 -229.3915074051 0.257E-03 0.6054198160 0.0179759740 7280.0138 + 109 -229.3915035969 0.254E-03 0.6053479279 0.0179763752 7337.5845 + 111 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0.0179857515 7877.2664 + 131 -229.3916604102 0.230E-03 0.6069523835 0.0179884254 7938.6179 + 134 -229.3916802379 0.226E-03 0.6071955756 0.0179883392 7948.7615 + 135 -229.3916519310 0.226E-03 0.6069511745 0.0179850855 7977.2305 + 136 -229.3916467481 0.224E-03 0.6069483083 0.0179837040 8010.7129 + 137 -229.3916398818 0.222E-03 0.6068922173 0.0179827960 8035.3336 + 138 -229.3916603671 0.222E-03 0.6070429796 0.0179855725 8056.1086 + 139 -229.3917052030 0.225E-03 0.6072785222 0.0179939169 8102.5478 + 141 -229.3916861583 0.221E-03 0.6071289689 0.0179918674 8113.9480 + 142 -229.3916655655 0.221E-03 0.6070091726 0.0179882873 8161.0013 + 143 -229.3916645552 0.219E-03 0.6069910160 0.0179883772 8177.4901 + 144 -229.3916934662 0.220E-03 0.6072628515 0.0179909441 8184.2027 + 145 -229.3917102713 0.219E-03 0.6073450566 0.0179942657 8212.6733 + 146 -229.3916816969 0.219E-03 0.6071881163 0.0179888553 8237.2480 + 147 -229.3916739908 0.218E-03 0.6072100600 0.0179859282 8264.6923 + 148 -229.3916850741 0.217E-03 0.6072604721 0.0179881015 8300.1935 + 149 -229.3916790857 0.215E-03 0.6071939907 0.0179878093 8336.5575 + 151 -229.3916526000 0.210E-03 0.6068339464 0.0179876695 8375.6185 + 152 -229.3916640278 0.209E-03 0.6069206356 0.0179895293 8377.1005 + 153 -229.3916764123 0.208E-03 0.6070222564 0.0179908744 8454.9675 + 154 -229.3916559726 0.208E-03 0.6068424437 0.0179890594 8459.9855 + 155 -229.3916783761 0.207E-03 0.6069990554 0.0179926837 8509.1459 + 156 -229.3916830749 0.206E-03 0.6070516482 0.0179927226 8546.9120 + 157 -229.3916999341 0.206E-03 0.6071882695 0.0179946919 8614.2709 + 159 -229.3916643523 0.205E-03 0.6069225435 0.0179899198 8636.1076 + 160 -229.3917092887 0.207E-03 0.6072070311 0.0179976688 8671.9946 + 161 -229.3917022389 0.206E-03 0.6071660501 0.0179965297 8679.2196 + 162 -229.3916966079 0.205E-03 0.6071417026 0.0179951430 8688.4298 + 163 -229.3917049290 0.204E-03 0.6072225124 0.0179957930 8741.3426 + 164 -229.3916822567 0.204E-03 0.6070547286 0.0179925255 8772.0749 + 168 -229.3916811134 0.200E-03 0.6070757736 0.0179912536 8782.9199 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.870884 GB ] [ VIRT MEM : 18.014599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26405.460663 s ] [ CPU TIME: 1828149.568281 s ] <<<<< .. + +* Number of generators 10479277 + +.. >>>>> [ RES MEM : 12.870884 GB ] [ VIRT MEM : 18.014599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26405.482593 s ] [ CPU TIME: 1828149.590103 s ] <<<<< .. + +* Number of selectors 10479277 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8660716453008098 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.28989538 +# PT2 -0.10178573 0.00019965 +# rPT2 -0.09998685 0.00019612 +# +# E+PT2 -229.39168111 0.00019965 +# E+rPT2 -229.38988222 0.00019612 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 8.484738861616301E-003 + E = -229.289895379611 + Variance = 0.607075773566684 + PT norm = 0.134131478639317 + PT2 = -0.101785733836685 + rPT2 = -9.998684515268122E-002 + E+PT2 = -229.391681113448 +/- 1.996519408890437E-004 + E+rPT2 = -229.389882224764 +/- 1.961234344504022E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.082934366135 + Vee = 238.616896336497 + Vecp = 0.000000000000000E+000 + T = 229.067912871238 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1015 -229.39139145 + -0.1027 -229.39746325 + -0.1041 -229.39301181 + -0.1063 -229.39998301 + -0.1110 -229.40298983 + -0.1202 -229.40622113 + -0.1385 -229.40853918 + =========== =================== + +* Number of unique beta determinants 1571234 +* Number of unique alpha determinants 1596055 + +.. >>>>> [ RES MEM : 13.627167 GB ] [ VIRT MEM : 21.512440 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28522.792497 s ] [ CPU TIME: 1975080.371708 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 72 +* Memory(Gb) 32.52761876583099 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2898953801 0.008485 0.464E-03 + 2 -229.2922982581 0.009347 0.243E-04 + 3 -229.2923476767 0.009400 0.610E-05 + 4 -229.2923542150 0.009418 0.201E-06 + 5 -229.2923548899 0.009418 0.324E-07 + 6 -229.2923549690 0.009416 0.638E-08 + 7 -229.2923549884 0.009414 0.137E-08 + 8 -229.2923549927 0.009413 0.213E-09 + 9 -229.2923549934 0.009412 0.356E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 33.006882 GB ] [ VIRT MEM : 45.576908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47346.388352 s ] [ CPU TIME: 3280023.764541 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.475784 GB ] [ VIRT MEM : 21.355698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47348.360143 s ] [ CPU TIME: 3280031.767840 s ] <<<<< .. + +* Energy of state 1 -229.2923549934386 +* S^2 of state 1 0.9412467569768188E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.030796 GB ] [ VIRT MEM : 18.157463 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47575.564445 s ] [ CPU TIME: 3282631.467139 s ] <<<<< .. + +* Number of generators 20957761 + +.. >>>>> [ RES MEM : 13.030796 GB ] [ VIRT MEM : 18.157463 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47575.610201 s ] [ CPU TIME: 3282634.753808 s ] <<<<< .. + +* Number of selectors 20957761 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.2923549934386 + +.. >>>>> [ RES MEM : 16.628738 GB ] [ VIRT MEM : 21.754963 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47594.126386 s ] [ CPU TIME: 3283518.375631 s ] <<<<< .. + +* Number of generators 20957761 + +.. >>>>> [ RES MEM : 16.628738 GB ] [ VIRT MEM : 21.754963 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47594.169982 s ] [ CPU TIME: 3283518.419061 s ] <<<<< .. + +* Number of selectors 20957761 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* Number of tasks 21653219 +* Number of fragmented tasks 15849 +* Number of threads for PT2 72 +* Memory (Gb) 20.17823214258999 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3899212778 0.337E-02 0.5856368456 0.0171580898 1850.2722 + 4 -229.3914887350 0.292E-02 0.5944243443 0.0174514906 2321.2046 + 5 -229.3915121245 0.218E-02 0.5947643986 0.0174775191 2736.1690 + 6 -229.3909555154 0.184E-02 0.5901492219 0.0173946526 2964.3920 + 7 -229.3914075409 0.163E-02 0.5930370403 0.0174619493 3326.5690 + 8 -229.3915270890 0.141E-02 0.5936400641 0.0174783874 3636.5309 + 9 -229.3915771838 0.121E-02 0.5928218473 0.0175143548 3973.7692 + 10 -229.3912792949 0.110E-02 0.5906963486 0.0174708500 3990.4974 + 11 -229.3910714551 0.102E-02 0.5888114221 0.0174516879 4297.5107 + 12 -229.3907680726 0.962E-03 0.5864044032 0.0174175988 4529.1986 + 13 -229.3907679932 0.877E-03 0.5859462469 0.0174334704 4584.6252 + 14 -229.3907981445 0.811E-03 0.5861808788 0.0174411785 4927.4433 + 15 -229.3907832547 0.754E-03 0.5863481366 0.0174295339 5089.8836 + 16 -229.3911224983 0.787E-03 0.5877255987 0.0175036361 5104.9901 + 17 -229.3912572464 0.751E-03 0.5884761551 0.0175292790 5282.0823 + 18 -229.3913452802 0.720E-03 0.5894173361 0.0175339750 5528.9275 + 19 -229.3911957964 0.697E-03 0.5883731087 0.0175093152 5645.1603 + 20 -229.3912809320 0.667E-03 0.5887793461 0.0175239460 5934.2760 + 21 -229.3914008254 0.629E-03 0.5902057465 0.0175265438 6082.2244 + 22 -229.3912285447 0.624E-03 0.5896135291 0.0174859249 6145.5441 + 23 -229.3910906031 0.612E-03 0.5886434608 0.0174670206 6300.2845 + 25 -229.3914884209 0.628E-03 0.5910129348 0.0175341124 6389.1446 + 26 -229.3915644981 0.608E-03 0.5916667298 0.0175437332 6532.6353 + 27 -229.3916533682 0.591E-03 0.5924671851 0.0175512677 6758.6177 + 28 -229.3918663201 0.609E-03 0.5938634985 0.0175841646 6980.2401 + 29 -229.3917776460 0.594E-03 0.5929636560 0.0175774465 7163.6256 + 30 -229.3917779776 0.563E-03 0.5930797514 0.0175736944 7437.0804 + 32 -229.3917593407 0.579E-03 0.5926763735 0.0175797755 7712.8004 + 33 -229.3918888496 0.570E-03 0.5934989502 0.0176011180 7761.5004 + 34 -229.3919541348 0.557E-03 0.5942588925 0.0176041542 8119.0112 + 36 -229.3918581180 0.527E-03 0.5933440828 0.0175953706 8150.3891 + 37 -229.3917390075 0.526E-03 0.5924923532 0.0175782413 8390.2267 + 38 -229.3916300328 0.523E-03 0.5916124081 0.0175643639 8427.7934 + 39 -229.3915343296 0.519E-03 0.5909361927 0.0175490210 8467.0217 + 40 -229.3915777292 0.506E-03 0.5914010775 0.0175486421 8617.4963 + 41 -229.3913636136 0.539E-03 0.5898849324 0.0175170835 8711.7414 + 42 -229.3913588692 0.526E-03 0.5900007469 0.0175149432 8975.1140 + 43 -229.3913974707 0.515E-03 0.5901450840 0.0175235151 9203.7996 + 45 -229.3914327384 0.495E-03 0.5906837201 0.0175197302 9328.7783 + 46 -229.3915757752 0.505E-03 0.5916979472 0.0175411281 9420.3573 + 47 -229.3916017021 0.494E-03 0.5918880266 0.0175450397 9523.1874 + 48 -229.3917074501 0.495E-03 0.5924459580 0.0175647968 9525.6034 + 49 -229.3917159178 0.478E-03 0.5924379041 0.0175688358 9762.9764 + 50 -229.3917218302 0.469E-03 0.5926058803 0.0175668709 9781.6604 + 51 -229.3917663912 0.461E-03 0.5929236192 0.0175726124 9904.7192 + 53 -229.3918520958 0.454E-03 0.5935426976 0.0175843870 10059.5224 + 55 -229.3918540555 0.438E-03 0.5935909168 0.0175836717 10233.9663 + 56 -229.3919546869 0.442E-03 0.5942600952 0.0175988377 10332.2932 + 60 -229.3918972950 0.450E-03 0.5938188111 0.0175901366 10468.1153 + 61 -229.3918963904 0.442E-03 0.5938386618 0.0175888916 10506.8143 + 62 -229.3919225823 0.436E-03 0.5940455431 0.0175924214 10522.3339 + 63 -229.3919550029 0.430E-03 0.5942906635 0.0175959448 10551.5654 + 64 -229.3919564242 0.423E-03 0.5942464049 0.0175972042 10681.3843 + 67 -229.3919608067 0.407E-03 0.5943776264 0.0175975748 10753.3075 + 68 -229.3919362042 0.402E-03 0.5942708582 0.0175920839 10832.0164 + 69 -229.3919175133 0.397E-03 0.5942243508 0.0175873638 10876.5023 + 70 -229.3919709195 0.394E-03 0.5946185581 0.0175945764 10973.7223 + 71 -229.3918949050 0.396E-03 0.5942223130 0.0175806961 10990.8843 + 72 -229.3918615355 0.392E-03 0.5941307090 0.0175719539 11081.4614 + 73 -229.3918353786 0.388E-03 0.5938574629 0.0175698973 11108.3254 + 74 -229.3918746500 0.384E-03 0.5939615156 0.0175791368 11182.5703 + 75 -229.3918896741 0.377E-03 0.5940844274 0.0175807265 11386.4384 + 76 -229.3919450361 0.376E-03 0.5945556113 0.0175864042 11418.5133 + 77 -229.3919910964 0.374E-03 0.5947422304 0.0175965617 11429.0653 + 78 -229.3919401199 0.373E-03 0.5944580895 0.0175878058 11451.7795 + 79 -229.3918861703 0.372E-03 0.5941843999 0.0175772034 11474.6184 + 80 -229.3919048278 0.368E-03 0.5943524491 0.0175789156 11692.2048 + 81 -229.3919506127 0.366E-03 0.5946847155 0.0175848075 11698.5984 + 83 -229.3918971916 0.360E-03 0.5944046400 0.0175745638 11800.6414 + 84 -229.3919441082 0.359E-03 0.5946597657 0.0175835191 11811.5234 + 85 -229.3919259780 0.355E-03 0.5945392497 0.0175804006 11848.2376 + 86 -229.3919679599 0.354E-03 0.5948005197 0.0175873597 11933.1353 + 87 -229.3920417908 0.357E-03 0.5953244346 0.0175982603 12012.5284 + 88 -229.3920469192 0.353E-03 0.5953427655 0.0175992612 12134.1752 + 89 -229.3920526454 0.349E-03 0.5954252897 0.0175993986 12236.2346 + 92 -229.3920952959 0.349E-03 0.5957341843 0.0176050838 12377.6803 + 93 -229.3921319023 0.347E-03 0.5959729251 0.0176105539 12385.8087 + 95 -229.3921200611 0.340E-03 0.5958060274 0.0176104585 12400.4974 + 96 -229.3921173531 0.336E-03 0.5958562513 0.0176085329 12487.6393 + 97 -229.3920879306 0.334E-03 0.5956986428 0.0176033488 12548.3803 + 98 -229.3921065972 0.331E-03 0.5958186635 0.0176059183 12568.8718 + 100 -229.3920854784 0.314E-03 0.5954874363 0.0176076897 12623.5833 + 101 -229.3920700921 0.311E-03 0.5954774688 0.0176029878 12652.5473 + 103 -229.3920258666 0.307E-03 0.5952214577 0.0175953342 12741.6804 + 104 -229.3920268964 0.304E-03 0.5952070466 0.0175955264 12823.6805 + 105 -229.3920299259 0.302E-03 0.5952561334 0.0175950083 12905.1294 + 107 -229.3920829252 0.302E-03 0.5955800098 0.0176041248 12927.8566 + 109 -229.3920299184 0.291E-03 0.5950947442 0.0175988475 12951.5644 + 110 -229.3920139360 0.289E-03 0.5949558747 0.0175972573 13028.1480 + 111 -229.3920098137 0.286E-03 0.5949426507 0.0175963963 13081.4338 + 112 -229.3920094683 0.284E-03 0.5949257004 0.0175965107 13114.5013 + 113 -229.3919750749 0.283E-03 0.5947006510 0.0175906989 13191.5183 + 114 -229.3920040733 0.282E-03 0.5948517141 0.0175959356 13251.8083 + 115 -229.3919909568 0.280E-03 0.5948468764 0.0175917462 13321.3733 + 118 -229.3920216462 0.280E-03 0.5950247213 0.0175980997 13365.0323 + 120 -229.3920629077 0.277E-03 0.5952563455 0.0176056306 13471.2398 + 122 -229.3920344684 0.271E-03 0.5950382423 0.0176019743 13532.7493 + 123 -229.3920711336 0.271E-03 0.5952725766 0.0176081299 13583.9094 + 124 -229.3920682171 0.269E-03 0.5952860670 0.0176071025 13682.0293 + 125 -229.3920812928 0.267E-03 0.5954105172 0.0176080592 13717.7953 + 126 -229.3920696072 0.265E-03 0.5954111757 0.0176044606 13818.9573 + 127 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0.5962746588 0.0176237422 14418.6593 + 143 -229.3922183894 0.248E-03 0.5963607055 0.0176280274 14481.1983 + 144 -229.3922116922 0.246E-03 0.5963092374 0.0176269031 14525.2744 + 145 -229.3922600863 0.249E-03 0.5965898131 0.0176354942 14547.4865 + 146 -229.3922435211 0.248E-03 0.5964884326 0.0176326040 14587.7533 + 147 -229.3922236667 0.247E-03 0.5963876099 0.0176289156 14662.0863 + 148 -229.3922284073 0.246E-03 0.5964166119 0.0176295353 14702.7055 + 149 -229.3922252339 0.244E-03 0.5963894173 0.0176289007 14751.2787 + 150 -229.3922395506 0.243E-03 0.5965628611 0.0176295309 14771.5823 + 151 -229.3922617988 0.243E-03 0.5967063626 0.0176328561 14823.1375 + 152 -229.3922289445 0.243E-03 0.5964753437 0.0176281725 14882.1623 + 153 -229.3922045520 0.243E-03 0.5963119117 0.0176243641 14947.6433 + 154 -229.3922101971 0.241E-03 0.5964032989 0.0176243460 15013.3106 + 155 -229.3922257905 0.240E-03 0.5964606376 0.0176280023 15132.5173 + 156 -229.3922107813 0.239E-03 0.5963401924 0.0176259524 15135.1704 + 157 -229.3922074645 0.238E-03 0.5963515753 0.0176246856 15178.6964 + 158 -229.3922117341 0.236E-03 0.5963695108 0.0176256210 15216.5035 + 159 -229.3922071124 0.235E-03 0.5963616267 0.0176244076 15251.4449 + 160 -229.3922032709 0.233E-03 0.5963059591 0.0176243245 15320.6443 + 161 -229.3921394454 0.227E-03 0.5958655139 0.0176147880 15330.1544 + 162 -229.3921363273 0.226E-03 0.5958216308 0.0176149267 15384.6322 + 163 -229.3921331677 0.225E-03 0.5958077631 0.0176143110 15432.6103 + 165 -229.3921339165 0.222E-03 0.5958215237 0.0176144542 15493.7565 + 167 -229.3921150608 0.220E-03 0.5957514908 0.0176103168 15550.7503 + 168 -229.3921068384 0.219E-03 0.5956725893 0.0176102915 15576.7483 + 169 -229.3921162765 0.218E-03 0.5957206571 0.0176122534 15645.9763 + 170 -229.3921204330 0.217E-03 0.5957612714 0.0176124339 15711.0993 + 171 -229.3921610217 0.217E-03 0.5961333820 0.0176165255 15789.4843 + 172 -229.3921756497 0.216E-03 0.5962005422 0.0176195116 15859.3843 + 173 -229.3921603369 0.215E-03 0.5960838062 0.0176175249 15956.6024 + 175 -229.3921793774 0.214E-03 0.5962475963 0.0176199695 15983.4957 + 176 -229.3921705123 0.213E-03 0.5962145801 0.0176181024 16017.9304 + 177 -229.3921851685 0.212E-03 0.5963069855 0.0176204419 16078.1813 + 179 -229.3921931126 0.212E-03 0.5963739485 0.0176215631 16096.7903 + 180 -229.3921966677 0.211E-03 0.5964454256 0.0176211240 16123.4234 + 181 -229.3922131124 0.210E-03 0.5965662857 0.0176233370 16198.5593 + 182 -229.3922132920 0.209E-03 0.5965603365 0.0176235196 16241.2113 + 183 -229.3922292098 0.209E-03 0.5966770302 0.0176256461 16247.8634 + 184 -229.3922135253 0.208E-03 0.5965514610 0.0176236259 16260.8543 + 185 -229.3922341699 0.208E-03 0.5966756553 0.0176269832 16267.6413 + 186 -229.3922608551 0.209E-03 0.5967923867 0.0176325738 16325.4163 + 187 -229.3922598045 0.207E-03 0.5968003635 0.0176319386 16349.9328 + 188 -229.3922610326 0.206E-03 0.5968431212 0.0176312961 16355.1692 + 189 -229.3922709678 0.207E-03 0.5968942395 0.0176334038 16498.4790 + 192 -229.3922714381 0.204E-03 0.5969282495 0.0176331708 16544.5564 + 193 -229.3922626463 0.203E-03 0.5968649226 0.0176317369 16588.8389 + 194 -229.3922568570 0.202E-03 0.5968488721 0.0176305309 16673.2913 + 195 -229.3922606892 0.201E-03 0.5968871555 0.0176307436 16678.3224 + 196 -229.3922716649 0.200E-03 0.5969338165 0.0176330381 16697.0358 + 197 -229.3922567496 0.200E-03 0.5968456671 0.0176303234 16749.3978 + 198 -229.3922695749 0.201E-03 0.5969055117 0.0176329048 16793.3486 + 199 -229.3922831289 0.200E-03 0.5970093255 0.0176348159 16794.9115 + 201 -229.3922733519 0.198E-03 0.5969362325 0.0176336070 16854.2383 + 202 -229.3922828566 0.198E-03 0.5970136828 0.0176349214 16913.0422 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.781784 GB ] [ VIRT MEM : 25.015064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64589.829479 s ] [ CPU TIME: 4494255.481965 s ] <<<<< .. + +* Number of generators 20957761 + +.. >>>>> [ RES MEM : 19.781784 GB ] [ VIRT MEM : 25.015064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64589.876144 s ] [ CPU TIME: 4494255.528460 s ] <<<<< .. + +* Number of selectors 20957761 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8686143902207297 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.29235499 +# PT2 -0.09990451 0.00019649 +# rPT2 -0.09817341 0.00019308 +# +# E+PT2 -229.39225950 0.00019649 +# E+rPT2 -229.39052840 0.00019308 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 9.412467569768188E-003 + E = -229.292354993439 + Variance = 0.596795362440764 + PT norm = 0.132789609232933 + PT2 = -9.990450674417053E-002 + rPT2 = -9.817340717022678E-002 + E+PT2 = -229.392259500183 +/- 1.964892907478544E-004 + E+rPT2 = -229.390528400609 +/- 1.930846142364220E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.083398740205 + Vee = 238.610395102488 + Vecp = 0.000000000000000E+000 + T = 229.072418865489 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1000 -229.42551018 + -0.1015 -229.41086945 + -0.1027 -229.40773411 + -0.1041 -229.40195355 + -0.1063 -229.40358583 + -0.1110 -229.40426224 + -0.1202 -229.40641782 + =========== =================== + +* Number of unique beta determinants 2385609 +* Number of unique alpha determinants 2398174 + +.. >>>>> [ RES MEM : 24.104897 GB ] [ VIRT MEM : 33.223953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72958.954529 s ] [ CPU TIME: 5066152.595647 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 72 +* Memory(Gb) 62.70970278605819 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2923549939 0.009412 0.862E-03 + 2 -229.2968242222 0.010886 0.693E-04 + 3 -229.2969294045 0.010947 0.133E-04 + 4 -229.2969462602 0.010967 0.466E-06 + 5 -229.2969478919 0.010951 0.119E-06 + 6 -229.2969481606 0.010929 0.249E-07 + 7 -229.2969482437 0.010909 0.607E-08 + 8 -229.2969482629 0.010902 0.113E-08 + 9 -229.2969482665 0.010901 0.197E-09 + 10 -229.2969482672 0.010902 0.344E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 64.724800 GB ] [ VIRT MEM : 81.335941 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155733.100705 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.787289 GB ] [ VIRT MEM : 32.895981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155737.258920 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -229.2969482671630 +* S^2 of state 1 0.1090207335026251E-01 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.566814 GB ] [ VIRT MEM : 27.784454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156192.063805 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41919301 + +.. >>>>> [ RES MEM : 22.566814 GB ] [ VIRT MEM : 27.784454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156192.157522 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41919301 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.2969482671630 + +.. >>>>> [ RES MEM : 29.911716 GB ] [ VIRT MEM : 35.132931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156225.138431 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41919301 + +.. >>>>> [ RES MEM : 29.911716 GB ] [ VIRT MEM : 35.132931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156225.229405 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41919301 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* Number of tasks 42622587 +* Number of fragmented tasks 16073 +* Number of threads for PT2 72 +* Memory (Gb) 22.30843060564250 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3934069518 0.300E-02 0.5787888048 0.0169792467 3276.2632 + 4 -229.3938496369 0.215E-02 0.5825595728 0.0170360886 4010.9995 + 5 -229.3933168135 0.175E-02 0.5811899205 0.0168778328 4803.7954 + 6 -229.3933866990 0.133E-02 0.5821203706 0.0168797586 5386.5350 + 7 -229.3938409004 0.121E-02 0.5837012100 0.0169835199 6014.2668 + 8 -229.3936725260 0.106E-02 0.5837197971 0.0169181216 6660.1046 + 9 -229.3936781197 0.954E-03 0.5844602385 0.0169016345 7287.4313 + 10 -229.3935720689 0.842E-03 0.5839632623 0.0168834969 7402.0643 + 11 -229.3932843651 0.782E-03 0.5816687414 0.0168492156 7644.4033 + 12 -229.3931650005 0.724E-03 0.5802351619 0.0168475768 8055.7445 + 13 -229.3933175029 0.683E-03 0.5805154799 0.0168905221 8276.8688 + 14 -229.3930615981 0.683E-03 0.5782107812 0.0168652212 8883.0656 + 15 -229.3932146300 0.654E-03 0.5793649676 0.0168830203 9200.9777 + 16 -229.3930792757 0.630E-03 0.5789525856 0.0168480017 9343.0064 + 17 -229.3930911391 0.591E-03 0.5778347307 0.0168827342 9364.3028 + 18 -229.3928962228 0.591E-03 0.5766289154 0.0168506396 9794.9835 + 19 -229.3929397751 0.569E-03 0.5773761394 0.0168474298 10255.9535 + 20 -229.3929397203 0.539E-03 0.5771620282 0.0168497072 10787.5220 + 21 -229.3927438683 0.550E-03 0.5757760883 0.0168215142 10922.0118 + 22 -229.3929020576 0.544E-03 0.5765455064 0.0168558101 11168.6086 + 23 -229.3929281036 0.520E-03 0.5768386817 0.0168584195 11290.5898 + 24 -229.3927767523 0.521E-03 0.5753303461 0.0168452638 11551.6287 + 25 -229.3928217577 0.504E-03 0.5759948989 0.0168463538 11721.2842 + 26 -229.3926972071 0.500E-03 0.5752776468 0.0168235479 11845.5258 + 27 -229.3927686064 0.487E-03 0.5749812603 0.0168543968 12387.4950 + 28 -229.3929032524 0.488E-03 0.5758139460 0.0168742234 12720.6911 + 29 -229.3928795770 0.471E-03 0.5755132999 0.0168747930 13135.2583 + 30 -229.3928701224 0.455E-03 0.5752952398 0.0168749048 13516.5665 + 31 -229.3927674958 0.444E-03 0.5746567405 0.0168581671 13673.4817 + 32 -229.3926031784 0.461E-03 0.5735820785 0.0168318991 14180.7784 + 33 -229.3925858555 0.447E-03 0.5735981051 0.0168252015 14224.7736 + 34 -229.3924246007 0.437E-03 0.5726008234 0.0168019525 14664.3029 + 35 -229.3924021302 0.425E-03 0.5725418863 0.0167965205 14922.1796 + 36 -229.3923610075 0.415E-03 0.5724076761 0.0167880911 15031.8660 + 37 -229.3924202608 0.395E-03 0.5727457543 0.0167979177 15227.9236 + 38 -229.3924467377 0.386E-03 0.5727618754 0.0168063810 15368.1654 + 39 -229.3924927221 0.379E-03 0.5728585153 0.0168203664 15441.1440 + 40 -229.3924071156 0.379E-03 0.5722022679 0.0168092156 15711.8927 + 41 -229.3924177373 0.370E-03 0.5723448161 0.0168090159 15950.5884 + 42 -229.3924464536 0.371E-03 0.5732094694 0.0167970657 16285.7294 + 43 -229.3925074583 0.367E-03 0.5737437084 0.0168053909 16675.0603 + 44 -229.3924797351 0.360E-03 0.5733675405 0.0168055163 17006.7812 + 46 -229.3922675718 0.368E-03 0.5722299593 0.0167660297 17122.4165 + 47 -229.3923546782 0.376E-03 0.5728835032 0.0167778913 17370.5079 + 48 -229.3923046642 0.372E-03 0.5724521777 0.0167711332 17613.2399 + 49 -229.3923988627 0.376E-03 0.5731461026 0.0167830329 17624.1837 + 50 -229.3923903399 0.361E-03 0.5729381777 0.0167850666 17855.2097 + 51 -229.3923801932 0.354E-03 0.5728421929 0.0167847302 18098.0427 + 52 -229.3923705209 0.347E-03 0.5730075074 0.0167780878 18219.6639 + 53 -229.3922983287 0.348E-03 0.5724870009 0.0167684552 18555.0495 + 55 -229.3924237575 0.329E-03 0.5734366559 0.0167842046 18699.7989 + 56 -229.3923358359 0.335E-03 0.5728686761 0.0167702467 18984.3259 + 59 -229.3921389402 0.345E-03 0.5712417917 0.0167463038 19131.7155 + 60 -229.3921244176 0.340E-03 0.5710340708 0.0167458826 19248.4257 + 62 -229.3921073874 0.332E-03 0.5711612571 0.0167369162 19364.2806 + 63 -229.3921766344 0.334E-03 0.5716879075 0.0167450674 19593.0688 + 64 -229.3922259882 0.332E-03 0.5720879653 0.0167515096 19745.5946 + 65 -229.3922158856 0.327E-03 0.5721000110 0.0167478048 19783.6709 + 67 -229.3921308656 0.323E-03 0.5715712099 0.0167334191 19883.4733 + 68 -229.3921438711 0.318E-03 0.5717495360 0.0167327203 19960.6642 + 69 -229.3920782062 0.318E-03 0.5712426647 0.0167245731 20182.7873 + 70 -229.3920752029 0.314E-03 0.5711198590 0.0167261555 20322.6903 + 71 -229.3921842073 0.328E-03 0.5719612029 0.0167411221 20451.9663 + 72 -229.3921250198 0.329E-03 0.5715455509 0.0167329236 20540.0095 + 73 -229.3920955867 0.325E-03 0.5712786259 0.0167298610 20657.9132 + 74 -229.3922057905 0.340E-03 0.5720497248 0.0167457612 20772.0233 + 75 -229.3922539303 0.338E-03 0.5724333911 0.0167521244 20956.5256 + 77 -229.3922260386 0.334E-03 0.5721704096 0.0167487468 21145.1675 + 78 -229.3922472401 0.331E-03 0.5721834751 0.0167549412 21264.0734 + 79 -229.3922949416 0.330E-03 0.5724715585 0.0167631800 21387.3173 + 80 -229.3922946397 0.326E-03 0.5724910567 0.0167623781 21487.8014 + 81 -229.3922930213 0.322E-03 0.5724824551 0.0167617343 21658.5065 + 82 -229.3922954157 0.318E-03 0.5724044359 0.0167645554 21718.5020 + 83 -229.3922689521 0.316E-03 0.5721473354 0.0167621753 21904.2173 + 84 -229.3923298778 0.318E-03 0.5724902430 0.0167731355 21922.9282 + 85 -229.3923086997 0.315E-03 0.5723156325 0.0167705833 22024.4075 + 86 -229.3922878430 0.312E-03 0.5721516676 0.0167676278 22179.5574 + 87 -229.3922911189 0.309E-03 0.5721326432 0.0167690729 22368.1758 + 88 -229.3923116867 0.306E-03 0.5722993874 0.0167713154 22493.6923 + 89 -229.3923931674 0.313E-03 0.5728010405 0.0167850198 22536.3025 + 90 -229.3923709133 0.310E-03 0.5726607803 0.0167813053 22637.3015 + 91 -229.3923159902 0.312E-03 0.5721960294 0.0167756625 22821.8126 + 92 -229.3923286448 0.309E-03 0.5723184481 0.0167767429 22982.0405 + 93 -229.3923299301 0.295E-03 0.5723467128 0.0167766278 23007.1713 + 94 -229.3923039835 0.293E-03 0.5722305319 0.0167714151 23047.0455 + 95 -229.3923026650 0.290E-03 0.5720826184 0.0167743756 23083.8844 + 96 -229.3923072630 0.287E-03 0.5721274624 0.0167748537 23214.2024 + 97 -229.3922924931 0.284E-03 0.5721711706 0.0167691405 23364.3415 + 98 -229.3922605223 0.283E-03 0.5720317847 0.0167623040 23410.3083 + 100 -229.3922531450 0.278E-03 0.5720348231 0.0167597296 23510.8761 + 101 -229.3922674990 0.276E-03 0.5721183327 0.0167625214 23555.5348 + 103 -229.3922958430 0.267E-03 0.5724610134 0.0167628862 23804.9446 + 104 -229.3922616871 0.267E-03 0.5722215254 0.0167579817 23879.6398 + 105 -229.3922904880 0.266E-03 0.5724144530 0.0167620566 24003.8383 + 107 -229.3923054035 0.264E-03 0.5725731377 0.0167629234 24063.9374 + 109 -229.3923592478 0.262E-03 0.5727927456 0.0167748408 24180.2286 + 110 -229.3923642536 0.259E-03 0.5727877492 0.0167767043 24238.1835 + 111 -229.3923505002 0.257E-03 0.5727508561 0.0167736994 24329.5596 + 112 -229.3923890547 0.254E-03 0.5729539377 0.0167802322 24364.8376 + 113 -229.3924143908 0.253E-03 0.5730575015 0.0167855537 24493.1343 + 114 -229.3924504924 0.253E-03 0.5733045541 0.0167912141 24662.8406 + 115 -229.3924054156 0.255E-03 0.5729927662 0.0167847418 24727.8729 + 117 -229.3923777068 0.252E-03 0.5728593840 0.0167787550 24735.9577 + 118 -229.3923630087 0.250E-03 0.5727167822 0.0167776477 24856.3536 + 119 -229.3923435128 0.249E-03 0.5725739529 0.0167747443 24925.3264 + 120 -229.3923305776 0.247E-03 0.5724998677 0.0167723016 25028.6590 + 121 -229.3923581580 0.246E-03 0.5727085334 0.0167761681 25059.7173 + 122 -229.3923553037 0.244E-03 0.5726256723 0.0167772995 25200.2649 + 123 -229.3923674293 0.243E-03 0.5727735244 0.0167779538 25295.3728 + 124 -229.3923893287 0.242E-03 0.5728780944 0.0167822508 25470.6345 + 125 -229.3924110371 0.241E-03 0.5730389385 0.0167851009 25635.0987 + 126 -229.3924626470 0.245E-03 0.5734294062 0.0167918079 25804.0393 + 128 -229.3924611866 0.241E-03 0.5734438513 0.0167905198 25905.4325 + 129 -229.3924663658 0.239E-03 0.5735115591 0.0167903695 25930.3524 + 131 -229.3924794214 0.237E-03 0.5736577450 0.0167906684 26075.0346 + 133 -229.3924888864 0.229E-03 0.5738832212 0.0167884094 26079.9793 + 134 -229.3924934999 0.228E-03 0.5739246487 0.0167887424 26189.2363 + 135 -229.3924772777 0.226E-03 0.5738855920 0.0167849203 26251.8277 + 136 -229.3924452607 0.227E-03 0.5736631080 0.0167800738 26365.5009 + 137 -229.3924232446 0.226E-03 0.5734791897 0.0167775671 26505.9473 + 138 -229.3923846544 0.228E-03 0.5732371077 0.0167715074 26645.7504 + 139 -229.3923916396 0.227E-03 0.5733015219 0.0167719987 26672.0723 + 140 -229.3923901305 0.225E-03 0.5732448982 0.0167725498 26683.5383 + 141 -229.3924226470 0.226E-03 0.5734659423 0.0167773120 26753.9648 + 142 -229.3924480763 0.226E-03 0.5735924514 0.0167822716 26926.1843 + 143 -229.3924044049 0.229E-03 0.5732697810 0.0167764434 27037.4678 + 144 -229.3924188501 0.228E-03 0.5733440405 0.0167794280 27074.7844 + 145 -229.3924176849 0.226E-03 0.5733743838 0.0167781272 27129.4523 + 146 -229.3924185014 0.225E-03 0.5734040557 0.0167778609 27226.5297 + 147 -229.3924189524 0.223E-03 0.5734297586 0.0167771830 27330.8153 + 148 -229.3924203742 0.222E-03 0.5734238179 0.0167780748 27419.6143 + 149 -229.3924265804 0.220E-03 0.5735150319 0.0167779107 27519.8383 + 150 -229.3924290241 0.219E-03 0.5735196131 0.0167786214 27522.8605 + 151 -229.3924166862 0.218E-03 0.5734373187 0.0167766908 27650.0573 + 152 -229.3923969326 0.214E-03 0.5732446558 0.0167758962 27803.8883 + 153 -229.3923696790 0.214E-03 0.5730878186 0.0167713382 27915.6412 + 154 -229.3924008482 0.215E-03 0.5732666021 0.0167767266 28047.7465 + 155 -229.3923798874 0.214E-03 0.5731510736 0.0167730345 28197.3134 + 156 -229.3923887843 0.213E-03 0.5731522245 0.0167760373 28214.4357 + 157 -229.3924006580 0.212E-03 0.5731856426 0.0167789518 28311.2427 + 158 -229.3924008725 0.211E-03 0.5731920100 0.0167786758 28418.4813 + 159 -229.3923918565 0.210E-03 0.5731088048 0.0167778313 28511.0400 + 160 -229.3923754787 0.209E-03 0.5729769975 0.0167758671 28619.6172 + 161 -229.3923960525 0.209E-03 0.5730487133 0.0167806181 28628.1794 + 162 -229.3924133115 0.208E-03 0.5731477705 0.0167836497 28661.2638 + 163 -229.3924485341 0.206E-03 0.5732911282 0.0167911192 28824.0183 + 165 -229.3924406200 0.203E-03 0.5732253376 0.0167901411 28938.9994 + 167 -229.3924317614 0.201E-03 0.5731891087 0.0167880479 29035.0644 + 168 -229.3924279397 0.200E-03 0.5731248170 0.0167885328 29126.6579 + 169 -229.3924258906 0.199E-03 0.5730889497 0.0167887814 29223.5750 + 170 -229.3924191412 0.197E-03 0.5730330625 0.0167878393 29363.6636 + 171 -229.3923989550 0.197E-03 0.5728833813 0.0167849179 29460.3173 + 172 -229.3924158330 0.197E-03 0.5729513980 0.0167885992 29604.4099 + 173 -229.3923989802 0.197E-03 0.5728589853 0.0167854604 29634.0105 + 174 -229.3923739988 0.197E-03 0.5727075372 0.0167812707 29739.2490 + 175 -229.3923844773 0.196E-03 0.5727714989 0.0167828759 29931.1213 + 177 -229.3923926169 0.194E-03 0.5728891217 0.0167827412 30004.6758 + 179 -229.3923451225 0.195E-03 0.5725771661 0.0167752947 30054.8953 + 180 -229.3923409279 0.194E-03 0.5725802964 0.0167739597 30082.9984 + 181 -229.3923342541 0.193E-03 0.5725292076 0.0167729775 30206.0264 + 182 -229.3923469430 0.194E-03 0.5726375295 0.0167746086 30321.7476 + 184 -229.3923440247 0.192E-03 0.5726021333 0.0167742793 30375.7436 + 185 -229.3923819368 0.195E-03 0.5728301835 0.0167811000 30392.7085 + 186 -229.3923944270 0.194E-03 0.5729058022 0.0167830708 30501.1264 + 188 -229.3923732334 0.193E-03 0.5727307164 0.0167807009 30568.5685 + 189 -229.3923787611 0.192E-03 0.5727836039 0.0167812964 30653.1754 + 190 -229.3923753994 0.191E-03 0.5727676945 0.0167808202 30764.3960 + 191 -229.3923622367 0.190E-03 0.5726507621 0.0167801564 30873.2898 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 32.052891 GB ] [ VIRT MEM : 37.599537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187254.492443 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41919301 + +.. >>>>> [ RES MEM : 32.052891 GB ] [ VIRT MEM : 37.599537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187254.583977 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41919301 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8744582390935651 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.29694827 +# PT2 -0.09541397 0.00018968 +# rPT2 -0.09383933 0.00018655 +# +# E+PT2 -229.39236224 0.00018968 +# E+rPT2 -229.39078760 0.00018655 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 1.090207335026251E-002 + E = -229.296948267163 + Variance = 0.572650762122214 + PT norm = 0.129538243097475 + PT2 = -9.541396955373055E-002 + rPT2 = -9.383933090239166E-002 + E+PT2 = -229.392362236717 +/- 1.896837458145937E-004 + E+rPT2 = -229.390787598065 +/- 1.865533513965918E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.084278264484 + Vee = 238.598127296828 + Vecp = 0.000000000000000E+000 + T = 229.080972921704 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0982 -229.39639962 + -0.1000 -229.40318046 + -0.1015 -229.40314212 + -0.1027 -229.40331596 + -0.1041 -229.40154147 + -0.1063 -229.40249419 + -0.1110 -229.40332777 + =========== =================== + +* Number of unique beta determinants 3486273 +* Number of unique alpha determinants 3486713 + +.. >>>>> [ RES MEM : 44.492275 GB ] [ VIRT MEM : 55.195030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 223151.715625 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 72 +* Memory(Gb) 121.5504159405828 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2969482673 0.010902 0.161E-02 + 2 -229.3051750851 0.012947 0.212E-03 + 3 -229.3054362578 0.013087 0.293E-04 + 4 -229.3054822367 0.013156 0.135E-05 + 5 -229.3054869164 0.013133 0.304E-06 + 6 -229.3054876637 0.013105 0.545E-07 + 7 -229.3054878411 0.013082 0.927E-08 + 8 -229.3054878755 0.013073 0.181E-08 + 9 -229.3054878813 0.013071 0.330E-09 + 10 -229.3054878824 0.013070 0.604E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 125.715988 GB ] [ VIRT MEM : 151.411240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 580327.029846 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 43.841099 GB ] [ VIRT MEM : 54.533779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 580335.505686 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -229.3054878823801 +* S^2 of state 1 0.1307027215411603E-01 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 41.790394 GB ] [ VIRT MEM : 47.364113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 581250.922618 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 83843138 + +.. >>>>> [ RES MEM : 41.790394 GB ] [ VIRT MEM : 47.364113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 581251.110966 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 83843138 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.3054878823801 + +.. >>>>> [ RES MEM : 56.165028 GB ] [ VIRT MEM : 61.741879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 581334.153763 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 83843138 + +.. >>>>> [ RES MEM : 56.165028 GB ] [ VIRT MEM : 61.741879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 581334.334958 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 83843138 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* Number of tasks 84564290 +* Number of fragmented tasks 16562 +* Number of threads for PT2 72 +* Memory (Gb) 26.56884803347290 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3931995869 0.200E-02 0.5404130338 0.0150581511 6052.7886 + 4 -229.3928059547 0.123E-02 0.5337184322 0.0151136053 7474.4280 + 5 -229.3935839909 0.137E-02 0.5381392133 0.0152555273 8767.0070 + 6 -229.3929039585 0.138E-02 0.5322149556 0.0151919764 10078.9247 + 7 -229.3933450076 0.125E-02 0.5350297527 0.0152704697 11230.7482 + 8 -229.3934106892 0.108E-02 0.5358043400 0.0152731696 12521.6188 + 9 -229.3936504889 0.942E-03 0.5376687913 0.0152988938 13685.9788 + 10 -229.3935761519 0.860E-03 0.5378899757 0.0152690056 13935.4433 + 11 -229.3936369687 0.783E-03 0.5387484509 0.0152698468 14265.7790 + 12 -229.3941326571 0.875E-03 0.5423938486 0.0153391156 15164.5298 + 13 -229.3941732059 0.805E-03 0.5433313088 0.0153308457 15618.3900 + 14 -229.3939773333 0.770E-03 0.5411107286 0.0153268509 16622.7477 + 15 -229.3940731583 0.724E-03 0.5414044370 0.0153488773 17261.3027 + 16 -229.3943708893 0.741E-03 0.5434761280 0.0153911763 17526.4628 + 17 -229.3941755438 0.723E-03 0.5417151027 0.0153762209 17722.1268 + 18 -229.3941972798 0.664E-03 0.5418833859 0.0153775988 18517.0069 + 19 -229.3940636111 0.642E-03 0.5406859601 0.0153656241 19562.8700 + 20 -229.3940488604 0.609E-03 0.5402553719 0.0153740111 20536.5168 + 21 -229.3940488653 0.570E-03 0.5406480414 0.0153598959 20650.1750 + 22 -229.3938749042 0.571E-03 0.5397230338 0.0153266052 21169.0011 + 23 -229.3936026019 0.611E-03 0.5377414419 0.0152886859 21542.0156 + 24 -229.3936634905 0.593E-03 0.5375566937 0.0153126177 22128.9107 + 25 -229.3937930003 0.583E-03 0.5386326244 0.0153251085 22505.6003 + 26 -229.3938955701 0.569E-03 0.5395752119 0.0153335496 22772.4600 + 27 -229.3939689317 0.549E-03 0.5395921977 0.0153561609 23719.2548 + 28 -229.3939736538 0.528E-03 0.5391755371 0.0153677487 24433.4658 + 29 -229.3940390277 0.514E-03 0.5394299114 0.0153821743 25308.6467 + 30 -229.3941590909 0.511E-03 0.5400028641 0.0154054821 26021.5627 + 31 -229.3940990211 0.498E-03 0.5397778319 0.0153914358 26320.5167 + 32 -229.3943983649 0.549E-03 0.5414726822 0.0154456832 27144.8130 + 33 -229.3943059822 0.540E-03 0.5405555801 0.0154380493 27532.2390 + 34 -229.3942810384 0.503E-03 0.5403030061 0.0154357100 28434.8379 + 35 -229.3944219718 0.508E-03 0.5409899976 0.0154641290 28720.4424 + 36 -229.3944789149 0.497E-03 0.5409256339 0.0154849055 29227.0583 + 37 -229.3944766777 0.477E-03 0.5410660684 0.0154814270 29413.3758 + 38 -229.3943371314 0.485E-03 0.5399915327 0.0154621331 29646.4499 + 39 -229.3944409153 0.484E-03 0.5407961788 0.0154762066 29923.5532 + 40 -229.3945976276 0.497E-03 0.5415336807 0.0155084680 30271.7208 + 41 -229.3945375052 0.488E-03 0.5412690110 0.0154956040 30813.6479 + 42 -229.3945559354 0.475E-03 0.5411779393 0.0155046445 31465.8108 + 43 -229.3945176031 0.465E-03 0.5408160819 0.0155010177 32212.1913 + 44 -229.3945687364 0.458E-03 0.5411115419 0.0155087942 32401.9354 + 45 -229.3946716950 0.452E-03 0.5419973176 0.0155210216 32768.0628 + 46 -229.3946938994 0.442E-03 0.5420943335 0.0155251780 32900.2601 + 47 -229.3946494256 0.435E-03 0.5420976412 0.0155110115 33609.7733 + 48 -229.3946481775 0.421E-03 0.5420301551 0.0155121462 33884.7002 + 49 -229.3946144841 0.413E-03 0.5417577158 0.0155080363 34159.8900 + 50 -229.3945340201 0.413E-03 0.5412498445 0.0154953713 34643.3840 + 51 -229.3945867141 0.408E-03 0.5414942546 0.0155063612 34945.1855 + 52 -229.3943602873 0.430E-03 0.5399219481 0.0154734845 35222.6948 + 53 -229.3942958845 0.426E-03 0.5396503774 0.0154591832 35494.7735 + 54 -229.3942358886 0.423E-03 0.5392351973 0.0154509293 35939.7088 + 55 -229.3942199229 0.401E-03 0.5391716339 0.0154465543 36153.9772 + 56 -229.3941946618 0.395E-03 0.5391358835 0.0154393468 36473.0062 + 58 -229.3941411575 0.384E-03 0.5385913058 0.0154350808 36723.7789 + 59 -229.3941082004 0.379E-03 0.5384069492 0.0154282548 36950.4309 + 60 -229.3941139657 0.372E-03 0.5384140628 0.0154301707 37062.0109 + 61 -229.3940891031 0.367E-03 0.5381560877 0.0154288128 37312.6390 + 62 -229.3940185241 0.373E-03 0.5375742853 0.0154208986 37558.2811 + 63 -229.3940120062 0.367E-03 0.5376115709 0.0154173360 37962.4389 + 64 -229.3940183922 0.361E-03 0.5377030427 0.0154171945 38190.8650 + 65 -229.3939999795 0.356E-03 0.5376092188 0.0154135421 38197.0989 + 67 -229.3942667324 0.399E-03 0.5390229822 0.0154641831 38421.8633 + 68 -229.3942173372 0.390E-03 0.5387269746 0.0154553281 38739.8327 + 69 -229.3941867200 0.385E-03 0.5385588684 0.0154497555 39066.8278 + 70 -229.3941950538 0.380E-03 0.5385353805 0.0154526776 39281.1607 + 71 -229.3941155359 0.383E-03 0.5380134329 0.0154404208 39469.0019 + 72 -229.3940766172 0.379E-03 0.5377375553 0.0154345303 39688.2670 + 73 -229.3940532629 0.375E-03 0.5375902039 0.0154305876 39754.7018 + 74 -229.3940692787 0.370E-03 0.5377519053 0.0154319387 40326.7569 + 75 -229.3940632966 0.365E-03 0.5377484479 0.0154303556 40404.4071 + 76 -229.3940806699 0.353E-03 0.5379082978 0.0154317647 40574.5319 + 77 -229.3940720820 0.349E-03 0.5378150201 0.0154312837 40904.4195 + 78 -229.3941098567 0.346E-03 0.5380512545 0.0154371514 41224.7441 + 79 -229.3940614881 0.345E-03 0.5377935166 0.0154283277 41590.4778 + 80 -229.3940685336 0.341E-03 0.5378246178 0.0154300936 41712.8029 + 81 -229.3940940922 0.338E-03 0.5379969370 0.0154340110 41983.3919 + 82 -229.3940677819 0.334E-03 0.5378101221 0.0154298111 42052.2495 + 83 -229.3940536549 0.339E-03 0.5376421039 0.0154297004 42409.4101 + 84 -229.3940622685 0.335E-03 0.5376390815 0.0154315023 42491.0399 + 85 -229.3940491160 0.331E-03 0.5375170784 0.0154300363 42723.7137 + 86 -229.3940522748 0.327E-03 0.5375040999 0.0154315088 43092.6337 + 87 -229.3940074862 0.327E-03 0.5371726280 0.0154253656 43302.1782 + 88 -229.3940162069 0.323E-03 0.5372145412 0.0154274063 43557.3755 + 89 -229.3939910153 0.320E-03 0.5370043494 0.0154242448 43618.3758 + 90 -229.3939634531 0.318E-03 0.5368745521 0.0154189395 44020.3371 + 91 -229.3939512045 0.315E-03 0.5368628869 0.0154158554 44055.8398 + 92 -229.3939454377 0.299E-03 0.5368263765 0.0154145333 44329.3229 + 93 -229.3939268511 0.296E-03 0.5366917904 0.0154116329 44494.5251 + 94 -229.3939260582 0.293E-03 0.5366862035 0.0154109868 44508.8689 + 95 -229.3938869469 0.293E-03 0.5364265364 0.0154045515 44622.2328 + 96 -229.3939081574 0.291E-03 0.5365124526 0.0154090688 44844.7255 + 97 -229.3938625543 0.291E-03 0.5361943914 0.0154023292 45137.5368 + 98 -229.3938202699 0.291E-03 0.5359153044 0.0153958036 45316.7764 + 100 -229.3938163739 0.288E-03 0.5357154298 0.0153991412 45446.4939 + 101 -229.3937760726 0.290E-03 0.5354157834 0.0153938959 45576.2788 + 102 -229.3937825568 0.287E-03 0.5355400106 0.0153927669 45580.1729 + 103 -229.3938223802 0.287E-03 0.5357789052 0.0153999991 45951.5501 + 104 -229.3938125196 0.285E-03 0.5357888875 0.0153970544 46162.1889 + 105 -229.3938422420 0.283E-03 0.5359540377 0.0154023962 46454.0539 + 107 -229.3939454789 0.291E-03 0.5366292114 0.0154191961 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0.0153542054 62310.0349 + 218 -229.3935004024 0.202E-03 0.5335475791 0.0153535894 62437.1951 + 219 -229.3935235394 0.203E-03 0.5336572339 0.0153584403 62457.4330 + 220 -229.3935129028 0.202E-03 0.5335728175 0.0153570963 62595.4974 + 221 -229.3934838648 0.203E-03 0.5333651366 0.0153528788 62795.1894 + 222 -229.3934738915 0.203E-03 0.5332949620 0.0153515139 62830.4418 + 223 -229.3934562303 0.203E-03 0.5331971092 0.0153483445 62916.0159 + 224 -229.3934800614 0.203E-03 0.5333538743 0.0153518744 63141.6400 + 226 -229.3934711230 0.203E-03 0.5332919963 0.0153504584 63411.0928 + 227 -229.3934968954 0.203E-03 0.5334087636 0.0153558350 63491.7139 + 228 -229.3934906144 0.203E-03 0.5333749814 0.0153546208 63603.9378 + 229 -229.3934818156 0.202E-03 0.5332965150 0.0153537750 63811.5338 + 230 -229.3934758012 0.198E-03 0.5332684814 0.0153524748 63914.0794 + 231 -229.3934828692 0.198E-03 0.5333093989 0.0153538508 64168.5348 + 232 -229.3934782139 0.197E-03 0.5333030531 0.0153527034 64320.3978 + 234 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0.5336991135 0.0153646578 66032.6382 + 252 -229.3935429695 0.186E-03 0.5336849080 0.0153639233 66152.4490 + 254 -229.3935413397 0.185E-03 0.5336795090 0.0153636933 66235.2080 + 255 -229.3935434752 0.184E-03 0.5337097909 0.0153636627 66382.8191 + 256 -229.3935058601 0.184E-03 0.5334638676 0.0153576615 66390.7808 + 257 -229.3935067928 0.183E-03 0.5334606190 0.0153581053 66589.4577 + 258 -229.3935000649 0.183E-03 0.5334293785 0.0153567155 66772.5314 + 259 -229.3934851614 0.183E-03 0.5333231230 0.0153544827 66906.8929 + 260 -229.3934974349 0.182E-03 0.5334042988 0.0153564372 67054.5599 + 261 -229.3934985492 0.182E-03 0.5334502239 0.0153556982 67150.3541 + 263 -229.3934925229 0.182E-03 0.5334077652 0.0153548055 67257.4338 + 264 -229.3935100828 0.182E-03 0.5335383515 0.0153573561 67502.6851 + 265 -229.3935111501 0.181E-03 0.5335410023 0.0153575638 67545.0738 + 266 -229.3935056641 0.181E-03 0.5335101906 0.0153565142 67668.1746 + 267 -229.3935062497 0.180E-03 0.5335268026 0.0153562251 67799.5578 + 268 -229.3935167549 0.180E-03 0.5336084001 0.0153574380 67897.4454 + 269 -229.3935061442 0.179E-03 0.5335564493 0.0153554177 67969.2821 + 270 -229.3934973197 0.179E-03 0.5334961387 0.0153539423 68132.8478 + 271 -229.3934920209 0.178E-03 0.5334739060 0.0153525539 68221.1499 + 272 -229.3934957281 0.177E-03 0.5335144017 0.0153526776 68438.4001 + 274 -229.3934686330 0.177E-03 0.5333237247 0.0153488987 68456.6422 + 275 -229.3934717385 0.177E-03 0.5333386869 0.0153494556 68653.3831 + 276 -229.3934622518 0.176E-03 0.5332838319 0.0153477148 68723.5250 + 277 -229.3934462920 0.176E-03 0.5331810419 0.0153450867 68858.1958 + 278 -229.3934643295 0.177E-03 0.5333187971 0.0153474003 68934.8729 + 279 -229.3934517683 0.176E-03 0.5332368314 0.0153454218 68961.5818 + 280 -229.3934484531 0.176E-03 0.5331963018 0.0153452352 69087.2709 + 281 -229.3934474440 0.175E-03 0.5332083239 0.0153446765 69312.3479 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 57.764889 GB ] [ VIRT MEM : 68.691227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 650979.081667 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 83843138 + +.. >>>>> [ RES MEM : 57.764889 GB ] [ VIRT MEM : 68.691227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 650979.262898 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 83843138 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8843087533416596 + +Summary at N_det = 83886080 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.30548788 +# PT2 -0.08795956 0.00017526 +# rPT2 -0.08663025 0.00017261 +# +# E+PT2 -229.39344744 0.00017526 +# E+rPT2 -229.39211813 0.00017261 +# ============ ============================= + + N_det = 83886080 + N_states = 1 + + * State 1 + < S^2 > = 1.307027215411603E-002 + E = -229.305487882380 + Variance = 0.533208323902106 + PT norm = 0.123873631036523 + PT2 = -8.795956165402855E-002 + rPT2 = -8.663024851833064E-002 + E+PT2 = -229.393447444034 +/- 1.752601716979525E-004 + E+rPT2 = -229.392118130898 +/- 1.726115040145103E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.086652059780 + Vee = 238.575556028040 + Vecp = 0.000000000000000E+000 + T = 229.097378370572 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0938 -229.40810691 + -0.0982 -229.40437837 + -0.1000 -229.40550732 + -0.1015 -229.40520325 + -0.1027 -229.40505828 + -0.1041 -229.40411650 + -0.1063 -229.40422553 + =========== =================== + +* Number of unique beta determinants 4741353 +* Number of unique alpha determinants 4747709 + +.. >>>>> [ RES MEM : 84.963570 GB ] [ VIRT MEM : 97.216053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 831538.729957 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 167772160 +* Number of threads for diagonalization 72 +* Memory(Gb) 69.02548106759787 + Using swap space to reduce RAM + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== diff --git a/furan/cc-pvdz/furan.scf.out b/furan/cc-pvdz/furan.scf.out new file mode 100644 index 0000000..fcc8d40 --- /dev/null +++ b/furan/cc-pvdz/furan.scf.out @@ -0,0 +1,320 @@ +Date: 16/10/2020 10:01:28 +=============== +Quantum Package +=============== + +Git Commit: Fixed NaN bug in DIIS +Git Date : Wed Sep 2 18:48:45 2020 +0200 +Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 +EZFIO Dir : furan + + +Task server running : tcp://172.28.1.54:41279 +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001534 s ] [ CPU TIME: 0.056510 s ] <<<<< .. + +* mo_num 90 + Read mo_coef +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.092184 s ] [ CPU TIME: 4.275171 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020004 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.145367 s ] [ CPU TIME: 7.931084 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020050 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.163415 s ] [ CPU TIME: 9.149701 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020077 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.167661 s ] [ CPU TIME: 9.419628 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020084 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.171211 s ] [ CPU TIME: 9.651776 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020275 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.182651 s ] [ CPU TIME: 10.423488 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020275 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.185575 s ] [ CPU TIME: 10.622515 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020306 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.188704 s ] [ CPU TIME: 10.835540 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020321 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.191946 s ] [ CPU TIME: 11.056537 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020325 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.194828 s ] [ CPU TIME: 11.251810 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 +================ ============ ============ ============ ============ + + * mo_label Canonical +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.258429 s ] [ CPU TIME: 15.586257 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.260634 s ] [ CPU TIME: 15.738712 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.261427 s ] [ CPU TIME: 15.793801 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.265049 s ] [ CPU TIME: 16.046429 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022961 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.271488 s ] [ CPU TIME: 16.487020 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022961 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.271859 s ] [ CPU TIME: 16.512714 s ] <<<<< .. + +* Nuclear repulsion energy 161.1082297787890 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022961 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.273997 s ] [ CPU TIME: 16.660756 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023144 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.275021 s ] [ CPU TIME: 16.732010 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023655 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.277973 s ] [ CPU TIME: 16.935796 s ] <<<<< .. + + AO map initialized : 10399080 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023899 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.279554 s ] [ CPU TIME: 17.039435 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023899 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.280441 s ] [ CPU TIME: 17.101127 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 64.4195499420166 MB + Number of AO integrals : 5464954 + cpu time : 201.988757000000 s + wall time : 3.25928020477295 s ( x 61.9734249004440 ) +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.123600 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.576461 s ] [ CPU TIME: 221.652989 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.123741 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.580583 s ] [ CPU TIME: 221.935042 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.123741 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.581392 s ] [ CPU TIME: 221.992055 s ] <<<<< .. + +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.123741 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.582189 s ] [ CPU TIME: 222.048273 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.585824 s ] [ CPU TIME: 222.296297 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.587251 s ] [ CPU TIME: 222.397394 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.588037 s ] [ CPU TIME: 222.452733 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.588832 s ] [ CPU TIME: 222.508258 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.589224 s ] [ CPU TIME: 222.536777 s ] <<<<< .. + + Energy of the guess = -228.643312572821 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -228.6433125728 -0.0000000000 0.0000004969 0.0000000000 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.125717 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.635288 s ] [ CPU TIME: 225.788550 s ] <<<<< .. + +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.131302 GB ] [ VIRT MEM : 5.421738 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.774981 s ] [ CPU TIME: 235.175136 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -20.6219766900 + 2 -11.2892088198 + 3 -11.2891634753 + 4 -11.2328158333 + 5 -11.2318729033 + 6 -1.4574476549 + 7 -1.0834872287 + 8 -1.0036038000 + 9 -0.8050606413 + 10 -0.7793049284 + 11 -0.7372159270 + 12 -0.6283417762 + 13 -0.6064452589 + 14 -0.5741889394 + 15 -0.5622005496 + 16 -0.5366322014 + 17 -0.3944128391 + 18 -0.3173264358 + 19 0.1616455040 + 20 0.2028008073 + 21 0.2259952967 + 22 0.2331452395 + 23 0.2346526372 + 24 0.2409072790 + 25 0.3379830354 + 26 0.3670668626 + 27 0.4400792550 + 28 0.5035354170 + 29 0.5796551207 + 30 0.6027649633 + 31 0.6720868020 + 32 0.6949257734 + 33 0.7033703558 + 34 0.7176012650 + 35 0.7543801621 + 36 0.7622870013 + 37 0.7651070328 + 38 0.7917407794 + 39 0.8438632747 + 40 0.8844205305 + 41 0.9187910272 + 42 0.9547555479 + 43 0.9634112987 + 44 1.0592164984 + 45 1.0743328484 + 46 1.1352329320 + 47 1.1904894398 + 48 1.1908922793 + 49 1.2129419190 + 50 1.2581407957 + 51 1.2921641300 + 52 1.2994001096 + 53 1.3116427975 + 54 1.3649569759 + 55 1.5283489772 + 56 1.5439841830 + 57 1.5691624260 + 58 1.5969806479 + 59 1.7377155018 + 60 1.7438095745 + 61 1.7443896036 + 62 1.7729617638 + 63 1.8384391499 + 64 1.8727560624 + 65 1.9574194052 + 66 1.9863618197 + 67 2.0036625029 + 68 2.0489211677 + 69 2.0703324612 + 70 2.1357719500 + 71 2.1641427239 + 72 2.1880644122 + 73 2.1914898390 + 74 2.2271655198 + 75 2.2977715990 + 76 2.3793504229 + 77 2.5107047580 + 78 2.5407172767 + 79 2.6586433835 + 80 2.6718877209 + 81 2.8267952121 + 82 2.9419209534 + 83 2.9853767153 + 84 3.0013526926 + 85 3.2421724944 + 86 3.2857682070 + 87 3.4838249413 + 88 3.6959298975 + 89 3.7700022212 + 90 3.8341979052 +======== ================ + + +.. >>>>> [ RES MEM : 0.134037 GB ] [ VIRT MEM : 5.560459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.781454 s ] [ CPU TIME: 235.615324 s ] <<<<< .. + +* SCF energy -228.6433125728241 + +.. >>>>> [ RES MEM : 0.134621 GB ] [ VIRT MEM : 5.560459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.930050 s ] [ CPU TIME: 245.600251 s ] <<<<< .. + +Wall time: 0:00:06 + diff --git a/furan/cc-pvdz/furan.xyz b/furan/cc-pvdz/furan.xyz new file mode 100644 index 0000000..b9d653f --- /dev/null +++ b/furan/cc-pvdz/furan.xyz @@ -0,0 +1,11 @@ +9 + +C 0.00000000 2.06365826 -0.60051250 +C 0.00000000 -2.06365826 -0.60051250 +C 0.00000000 1.35348578 1.86336416 +C 0.00000000 -1.35348578 1.86336416 +O 0.00000000 0.00000000 -2.13945332 +H 0.00000000 3.86337287 -1.53765695 +H 0.00000000 -3.86337287 -1.53765695 +H 0.00000000 2.59168789 3.47168051 +H 0.00000000 -2.59168789 3.47168051 diff --git a/furan/cc-pvdz/run_fci.sh b/furan/cc-pvdz/run_fci.sh new file mode 100644 index 0000000..4df0dd8 --- /dev/null +++ b/furan/cc-pvdz/run_fci.sh @@ -0,0 +1,22 @@ +#!/bin/bash -x +#SBATCH -N 1 # 1 noeud +#SBATCH -n 1 # 1 processus +#SBATCH -c 36 # 36 coeurs + +INPUT=$1 +source ~/tmpdir/qp2/quantum_package.rc + +set -e +qp set_file $INPUT +qp set determinants n_states 1 +qp set determinants read_wf True +qp set determinants s2_eig False +qp set determinants n_det_max 1e7 +qp run scf > ${INPUT}.scf.out +qp set_frozen_core > ${INPUT}.fc.out +qp run fci > ${INPUT}.fci.out || : +qp run save_natorb > ${INPUT}.natorb.out +qp set determinants n_det_max 1e8 +qp run fci > ${INPUT}.nofci.out + + diff --git a/furan/cc-pvdz/slurm-480921.out b/furan/cc-pvdz/slurm-480921.out new file mode 100644 index 0000000..fb91f1f --- /dev/null +++ b/furan/cc-pvdz/slurm-480921.out @@ -0,0 +1,39660 @@ ++ INPUT=furan ++ source /users/p18005/loos/tmpdir/qp2/quantum_package.rc +++ QP_ROOT=/NOT/FOUND +++ case "$(ps -p $$ -ocomm=)" in ++++ ps -p 22601 -ocomm= ++++ dirname '/users/p18005/loos/tmpdir/qp2/quantum_package.rc[0]' +++ QP_ROOT=/users/p18005/loos/tmpdir/qp2 ++++ cd /users/p18005/loos/tmpdir/qp2 ++++ pwd -P +++ export QP_ROOT=/tmpdir/loos/qp2 +++ QP_ROOT=/tmpdir/loos/qp2 +++ WD=/users/p18005/loos/tmpdir/Ec/furan/cc-pvdz +++ cd /tmpdir/loos/qp2/etc +++ for SCRIPT in '*.rc' +++ source 00.qp_root.rc ++++ export QP_ROOT=/tmpdir/loos/qp2 ++++ QP_ROOT=/tmpdir/loos/qp2 +++ for SCRIPT in '*.rc' +++ source autocomplete.rc +++++ ps -p 22601 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ for SCRIPT in '*.rc' +++ source configure.rc ++++ source /tmpdir/loos/qp2/etc/autocomplete.rc ++++++ ps -p 22601 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ complete -F _configure_Complete configure +++ for SCRIPT in '*.rc' +++ source ezfio.rc ++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio ++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio ++++ source /tmpdir/loos/qp2/etc/autocomplete.rc ++++++ ps -p 22601 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh +++ for SCRIPT in '*.rc' +++ source irpf90.rc ++++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 ++++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 ++++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ source /tmpdir/loos/qp2/etc/autocomplete.rc ++++++ ps -p 22601 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/loos/qp2/external/irpf90-v1.7.6/irpman-completions.bash +++ for SCRIPT in '*.rc' +++ source libraries.rc ++++ QP_LIB= +++ for SCRIPT in '*.rc' +++ source local.rc +++ for SCRIPT in '*.rc' +++ source ninja.rc ++++ export NINJA=/tmpdir/loos/qp2/bin/ninja ++++ NINJA=/tmpdir/loos/qp2/bin/ninja +++ for SCRIPT in '*.rc' +++ source ocaml.rc ++++ [[ -z /tmpdir/loos/qp2/external/opam ]] ++++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh +++ for SCRIPT in '*.rc' +++ source paths.rc ++++ QP_PYTHON= ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ezfio.rc +++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ source /tmpdir/loos/qp2/etc/autocomplete.rc +++++++ ps -p 22601 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source irpf90.rc +++++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 +++++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 +++++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ source /tmpdir/loos/qp2/etc/autocomplete.rc +++++++ ps -p 22601 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/loos/qp2/external/irpf90-v1.7.6/irpman-completions.bash ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ninja.rc +++++ export NINJA=/tmpdir/loos/qp2/bin/ninja +++++ NINJA=/tmpdir/loos/qp2/bin/ninja ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ocaml.rc +++++ [[ -z /tmpdir/loos/qp2/external/opam ]] +++++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile +++++ qp_prepend_export PYTHONPATH /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile +++++ eval 'value_1=${PYTHONPATH}' ++++++ value_1=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: +++++ [[ -z /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ]] +++++ echo /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ++++ export PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ++++ PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: +++++ qp_prepend_export PATH :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml +++++ eval 'value_1=${PATH}' ++++++ value_1=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ [[ -z /tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ]] +++++ echo :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ export PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/loos/qp2/lib +++++ eval 'value_1=${LD_LIBRARY_PATH}' ++++++ value_1=/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib +++++ [[ -z /tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ]] +++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ++++ export LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ++++ LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib +++++ qp_prepend_export LIBRARY_PATH /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64 +++++ eval 'value_1=${LIBRARY_PATH}' ++++++ value_1=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ [[ -z /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]] +++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ export LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/loos/qp2/include +++++ eval 'value_1=${C_INCLUDE_PATH}' ++++++ value_1=/tmpdir/loos/qp2/include: +++++ [[ -z /tmpdir/loos/qp2/include: ]] +++++ echo /tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: ++++ export C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: ++++ C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: +++ for SCRIPT in '*.rc' +++ source qp.rc +++++ ps -p 22601 -ocomm= ++++ [[ slurm_script == \z\s\h ]] ++++ source /tmpdir/loos/qp2/etc/ezfio.rc +++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ source /tmpdir/loos/qp2/etc/autocomplete.rc +++++++ ps -p 22601 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh ++++ complete -F _qp_Complete qp +++ cd /users/p18005/loos/tmpdir/Ec/furan/cc-pvdz +++ [[ -z /tmpdir/loos/qp2 ]] ++ set -e ++ qp set_file furan ++ case $1 in ++ [[ -d furan ]] ++ ezfio set_file furan ++ case $1 in ++ shift ++ _ezfio_set_file furan ++ _require_first_argument furan ++ [[ -z furan ]] ++ return 0 ++ [[ ! -d furan ]] ++ export EZFIO_FILE=furan ++ EZFIO_FILE=furan ++ _ezfio_info 'Set file furan' ++ : ++ return 0 ++ qp set determinants n_states 1 ++ case $1 in ++ ezfio set determinants n_states 1 ++ case $1 in ++ shift ++ _ezfio_set determinants n_states 1 ++ _require_ezfio_file ++ [[ -z furan ]] ++ [[ ! -d furan ]] ++ _require_first_argument determinants n_states 1 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_states 1 ++ [[ -z n_states ]] ++ [[ -z 1 ]] ++ echo 1 ++ _ezfio_py set determinants n_states ++ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants n_states ++ return 0 ++ qp set determinants read_wf True ++ case $1 in ++ ezfio set determinants read_wf True ++ case $1 in ++ shift ++ _ezfio_set determinants read_wf True ++ _require_ezfio_file ++ [[ -z furan ]] ++ [[ ! -d furan ]] ++ _require_first_argument determinants read_wf True ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants read_wf True ++ [[ -z read_wf ]] ++ [[ -z True ]] ++ echo True ++ _ezfio_py set determinants read_wf ++ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants read_wf ++ return 0 ++ qp set determinants s2_eig False ++ case $1 in ++ ezfio set determinants s2_eig False ++ case $1 in ++ shift ++ _ezfio_set determinants s2_eig False ++ _require_ezfio_file ++ [[ -z furan ]] ++ [[ ! -d furan ]] ++ _require_first_argument determinants s2_eig False ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants s2_eig False ++ [[ -z s2_eig ]] ++ [[ -z False ]] ++ _ezfio_py set determinants s2_eig ++ echo False ++ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig ++ return 0 ++ qp set determinants n_det_max 1e7 ++ case $1 in ++ ezfio set determinants n_det_max 1e7 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e7 ++ _require_ezfio_file ++ [[ -z furan ]] ++ [[ ! -d furan ]] ++ _require_first_argument determinants n_det_max 1e7 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e7 ++ [[ -z n_det_max ]] ++ [[ -z 1e7 ]] ++ echo 1e7 ++ _ezfio_py set determinants n_det_max ++ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run scf ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' furan +++ qp_run scf furan + 0.02 % in 0 seconds + + unset COMMAND ++ qp set_frozen_core ++ case $1 in ++ which qp_set_frozen_core ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' furan +++ qp_set_frozen_core furan ++ unset COMMAND ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' furan +++ qp_run fci furan + 0.02 % in 1 seconds + 50.00 % in 1 seconds + 16.67 % in 0 seconds + 9.09 % in 0 seconds + 4.76 % in 0 seconds + 2.44 % in 0 seconds + 1.23 % in 0 seconds + 0.62 % in 0 seconds + 0.31 % in 1 seconds + 0.16 % in 0 seconds + 0.08 % in 0 seconds + 0.04 % in 1 seconds + 0.02 % in 1 seconds + 0.01 % in 1 seconds + 0.00 % in 0 seconds + 7.86 % in 10 seconds + 0.00 % in 1 seconds + 3.55 % in 11 seconds + 0.00 % in 0 seconds + 1.32 % in 10 seconds + 3.11 % in 20 seconds + 4.98 % in 30 seconds + 6.74 % in 40 seconds + 8.54 % in 50 seconds +10.15 % in 60 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 0.00 % in 1 seconds + 0.48 % in 11 seconds + 1.25 % in 21 seconds + 2.14 % in 31 seconds + 2.92 % in 41 seconds + 3.67 % in 51 seconds + 4.47 % in 61 seconds + 5.28 % in 71 seconds + 6.13 % in 81 seconds + 6.87 % in 91 seconds + 7.67 % in 101 seconds + 8.46 % in 111 seconds + 9.15 % in 121 seconds + 9.93 % in 131 seconds +10.65 % in 141 seconds +11.39 % in 151 seconds +12.10 % in 161 seconds +12.79 % in 171 seconds +13.48 % in 181 seconds +13.83 % in 191 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 0.00 % in 2 seconds + 0.22 % in 12 seconds + 0.60 % in 22 seconds + 1.01 % in 32 seconds + 1.41 % in 42 seconds + 1.83 % in 52 seconds + 2.15 % in 62 seconds + 2.60 % in 72 seconds + 2.97 % in 82 seconds + 3.38 % in 92 seconds + 3.78 % in 102 seconds + 4.15 % in 112 seconds + 4.48 % in 122 seconds + 4.97 % in 132 seconds + 5.34 % in 142 seconds + 5.70 % in 152 seconds + 6.05 % in 162 seconds + 6.49 % in 172 seconds + 6.87 % in 182 seconds + 7.21 % in 192 seconds + 7.57 % in 202 seconds + 7.94 % in 212 seconds + 8.28 % in 222 seconds + 8.59 % in 232 seconds + 8.94 % in 242 seconds + 9.28 % in 252 seconds + 9.61 % in 262 seconds +10.02 % in 272 seconds +10.31 % in 282 seconds +10.67 % in 292 seconds +10.98 % in 302 seconds +11.31 % in 312 seconds +11.57 % in 322 seconds +11.94 % in 332 seconds +12.25 % in 342 seconds +12.55 % in 352 seconds +12.87 % in 362 seconds +13.28 % in 372 seconds +13.55 % in 382 seconds +13.88 % in 392 seconds +14.13 % in 402 seconds +14.48 % in 412 seconds +14.78 % in 422 seconds +15.09 % in 432 seconds +15.37 % in 442 seconds +15.70 % in 452 seconds +15.93 % in 462 seconds +16.10 % in 475 seconds + 5.56 % in 1 seconds +77.78 % in 11 seconds + 5.56 % in 1 seconds +72.22 % in 11 seconds + 5.56 % in 1 seconds +72.22 % in 11 seconds + 5.56 % in 1 seconds +72.22 % in 11 seconds + 5.56 % in 1 seconds +72.22 % in 11 seconds + 5.56 % in 1 seconds +83.33 % in 11 seconds + 5.56 % in 1 seconds +77.78 % in 11 seconds + 5.56 % in 1 seconds +83.33 % in 11 seconds + 5.56 % in 1 seconds +83.33 % in 11 seconds + 5.56 % in 1 seconds +77.78 % in 11 seconds + 5.56 % in 1 seconds +72.22 % in 11 seconds + 0.00 % in 5 seconds + 0.05 % in 15 seconds + 0.24 % in 25 seconds + 0.42 % in 35 seconds + 0.60 % in 45 seconds + 0.82 % in 55 seconds + 1.03 % in 65 seconds + 1.24 % in 75 seconds + 1.52 % in 85 seconds + 1.75 % in 95 seconds + 1.94 % in 105 seconds + 2.18 % in 115 seconds + 2.41 % in 125 seconds + 2.63 % in 135 seconds + 2.83 % in 145 seconds + 3.07 % in 155 seconds + 3.26 % in 165 seconds + 3.55 % in 175 seconds + 3.73 % in 185 seconds + 3.93 % in 195 seconds + 4.08 % in 205 seconds + 4.28 % in 215 seconds + 4.53 % in 225 seconds + 4.78 % in 235 seconds + 4.98 % in 245 seconds + 5.19 % in 255 seconds + 5.43 % in 265 seconds + 5.60 % in 275 seconds + 5.78 % in 285 seconds + 5.92 % in 295 seconds + 6.14 % in 305 seconds + 6.45 % in 315 seconds + 6.61 % in 325 seconds + 6.80 % in 335 seconds + 7.00 % in 345 seconds + 7.19 % in 355 seconds + 7.37 % in 365 seconds + 7.56 % in 375 seconds + 7.75 % in 385 seconds + 7.94 % in 395 seconds + 8.12 % in 405 seconds + 8.31 % in 415 seconds + 8.47 % in 425 seconds + 8.69 % in 435 seconds + 8.91 % in 445 seconds + 9.09 % in 455 seconds + 9.28 % in 465 seconds + 9.46 % in 475 seconds + 9.63 % in 485 seconds + 9.82 % in 495 seconds +10.01 % in 505 seconds +10.18 % in 515 seconds +10.36 % in 525 seconds +10.50 % in 535 seconds +10.70 % in 545 seconds +10.90 % in 555 seconds +11.08 % in 565 seconds +11.24 % in 575 seconds +11.40 % in 586 seconds +11.57 % in 596 seconds +11.75 % in 606 seconds +11.97 % in 616 seconds +12.18 % in 626 seconds +12.34 % in 636 seconds +12.47 % in 647 seconds +12.64 % in 657 seconds +12.84 % in 667 seconds +13.02 % in 677 seconds +13.17 % in 689 seconds +13.39 % in 699 seconds +13.51 % in 709 seconds +13.57 % in 719 seconds 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seconds + 1.20 % in 139 seconds + 1.32 % in 149 seconds + 1.42 % in 159 seconds + 1.60 % in 169 seconds + 1.69 % in 179 seconds + 1.80 % in 189 seconds + 1.92 % in 199 seconds + 1.98 % in 209 seconds + 2.11 % in 219 seconds + 2.26 % in 229 seconds + 2.36 % in 240 seconds + 2.46 % in 250 seconds + 2.64 % in 260 seconds + 2.73 % in 270 seconds + 2.82 % in 281 seconds + 2.97 % in 292 seconds + 3.08 % in 302 seconds + 3.20 % in 312 seconds + 3.29 % in 322 seconds + 3.43 % in 332 seconds + 3.54 % in 343 seconds + 3.64 % in 353 seconds + 3.74 % in 363 seconds + 3.84 % in 373 seconds + 3.96 % in 383 seconds + 4.04 % in 393 seconds + 4.18 % in 403 seconds + 4.31 % in 413 seconds + 4.37 % in 423 seconds + 4.51 % in 433 seconds + 4.66 % in 443 seconds + 4.76 % in 453 seconds + 4.87 % in 463 seconds + 4.97 % in 473 seconds + 5.04 % in 483 seconds + 5.16 % in 493 seconds + 5.28 % in 503 seconds + 5.37 % in 513 seconds + 5.48 % in 523 seconds + 5.60 % in 534 seconds + 5.68 % in 544 seconds + 5.78 % in 555 seconds + 5.90 % in 566 seconds + 6.03 % in 576 seconds + 6.11 % in 586 seconds + 6.28 % in 597 seconds + 6.37 % in 608 seconds + 6.45 % in 618 seconds + 6.59 % in 628 seconds + 6.68 % in 638 seconds + 6.78 % in 648 seconds + 6.91 % in 658 seconds + 6.99 % in 668 seconds + 7.08 % in 678 seconds + 7.18 % in 688 seconds + 7.27 % in 698 seconds + 7.35 % in 708 seconds + 7.46 % in 718 seconds + 7.54 % in 728 seconds + 7.64 % in 738 seconds + 7.74 % in 748 seconds + 7.82 % in 759 seconds + 7.93 % in 769 seconds + 8.04 % in 779 seconds + 8.14 % in 789 seconds + 8.27 % in 799 seconds + 8.33 % in 809 seconds + 8.44 % in 819 seconds + 8.52 % in 830 seconds + 8.63 % in 840 seconds + 8.71 % in 850 seconds + 8.79 % in 860 seconds + 8.91 % in 870 seconds + 9.01 % in 880 seconds + 9.10 % in 890 seconds + 9.20 % in 900 seconds + 9.28 % in 910 seconds + 9.39 % in 921 seconds + 9.46 % in 931 seconds + 9.56 % in 941 seconds + 9.66 % in 951 seconds + 9.74 % in 961 seconds + 9.83 % in 971 seconds + 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seconds + 5.97 % in 16 seconds +16.42 % in 26 seconds +31.34 % in 36 seconds +53.73 % in 46 seconds +77.61 % in 56 seconds + 1.49 % in 3 seconds + 5.97 % in 16 seconds +16.42 % in 26 seconds +31.34 % in 36 seconds +52.24 % in 46 seconds +76.12 % in 56 seconds + 1.49 % in 2 seconds + 5.97 % in 15 seconds +16.42 % in 25 seconds +31.34 % in 35 seconds +53.73 % in 45 seconds +76.12 % in 55 seconds + 1.49 % in 3 seconds + 5.97 % in 16 seconds +16.42 % in 26 seconds +32.84 % in 36 seconds +53.73 % in 46 seconds +77.61 % in 56 seconds + 0.00 % in 12 seconds + 0.01 % in 22 seconds + 0.02 % in 32 seconds + 0.04 % in 42 seconds + 0.07 % in 52 seconds + 0.11 % in 62 seconds + 0.14 % in 72 seconds + 0.24 % in 82 seconds + 0.26 % in 99 seconds + 0.33 % in 109 seconds + 0.40 % in 119 seconds + 0.43 % in 131 seconds + 0.47 % in 141 seconds + 0.55 % in 151 seconds + 0.60 % in 162 seconds + 0.64 % in 174 seconds + 0.68 % in 184 seconds + 0.75 % in 194 seconds + 0.79 % in 205 seconds + 0.84 % in 215 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seconds + 7.00 % in 11793 seconds + 7.00 % in 11804 seconds + 7.00 % in 11814 seconds + 7.01 % in 11824 seconds + 7.02 % in 11834 seconds + 7.02 % in 11844 seconds + 7.03 % in 11854 seconds + 7.04 % in 11864 seconds + 7.04 % in 11874 seconds + 7.04 % in 11884 seconds + 7.05 % in 11894 seconds + 7.05 % in 11904 seconds + 7.05 % in 11914 seconds + 7.06 % in 11924 seconds + 7.06 % in 11934 seconds + 7.07 % in 11944 seconds + 7.07 % in 11954 seconds + 7.08 % in 11964 seconds + 7.09 % in 11974 seconds + 7.09 % in 11984 seconds + 7.09 % in 11995 seconds + 7.10 % in 12005 seconds + 7.10 % in 12015 seconds + 7.10 % in 12025 seconds + 7.11 % in 12036 seconds + 7.12 % in 12046 seconds + 7.12 % in 12056 seconds + 7.12 % in 12066 seconds + 7.13 % in 12076 seconds + 7.14 % in 12086 seconds + 7.14 % in 12097 seconds + 7.15 % in 12108 seconds + 7.16 % in 12118 seconds + 7.16 % in 12128 seconds + 7.17 % in 12138 seconds + 7.18 % in 12149 seconds + 7.18 % in 12159 seconds + 7.19 % in 12169 seconds + 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seconds + 8.15 % in 14144 seconds + 8.15 % in 14155 seconds + 8.16 % in 14165 seconds + 8.17 % in 14175 seconds + 8.17 % in 14185 seconds + 8.18 % in 14195 seconds + 8.18 % in 14206 seconds + 8.18 % in 14216 seconds + 8.19 % in 14226 seconds + 8.19 % in 14236 seconds + 8.20 % in 14246 seconds + 8.21 % in 14256 seconds + 8.22 % in 14266 seconds + 8.22 % in 14276 seconds + 8.23 % in 14286 seconds + 8.23 % in 14296 seconds + 8.24 % in 14306 seconds + 8.24 % in 14316 seconds + 8.25 % in 14326 seconds + 8.25 % in 14336 seconds + 8.25 % in 14347 seconds + 8.26 % in 14357 seconds + 8.26 % in 14367 seconds + 8.27 % in 14377 seconds + 8.27 % in 14387 seconds + 8.28 % in 14397 seconds + 8.28 % in 14407 seconds + 8.29 % in 14417 seconds + 8.29 % in 14427 seconds + 8.29 % in 14437 seconds + 8.30 % in 14447 seconds + 8.30 % in 14457 seconds + 8.31 % in 14468 seconds + 8.31 % in 14478 seconds + 8.32 % in 14489 seconds + 8.32 % in 14499 seconds + 8.32 % in 14509 seconds + 8.33 % in 14521 seconds + 8.33 % in 14531 seconds + 8.33 % in 14541 seconds + 8.34 % in 14551 seconds + 8.35 % in 14561 seconds + 8.35 % in 14571 seconds + 8.36 % in 14581 seconds + 8.36 % in 14591 seconds + 8.37 % in 14601 seconds + 8.37 % in 14612 seconds + 8.38 % in 14622 seconds + 8.38 % in 14632 seconds + 8.38 % in 14642 seconds + 8.39 % in 14652 seconds + 8.39 % in 14662 seconds + 8.40 % in 14672 seconds + 8.40 % in 14682 seconds + 8.40 % in 14693 seconds + 8.41 % in 14704 seconds + 8.41 % in 14716 seconds + 8.41 % in 14726 seconds + 8.42 % in 14736 seconds + 8.42 % in 14746 seconds + 8.43 % in 14757 seconds + 8.44 % in 14767 seconds + 8.44 % in 14777 seconds + 8.45 % in 14787 seconds + 8.46 % in 14797 seconds + 8.46 % in 14807 seconds + 8.46 % in 14817 seconds + 8.47 % in 14827 seconds + 8.47 % in 14837 seconds + 8.47 % in 14847 seconds + 8.47 % in 14858 seconds + 8.48 % in 14868 seconds + 8.48 % in 14878 seconds + 8.48 % in 14888 seconds + 8.49 % in 14898 seconds + 8.49 % in 14908 seconds + 8.50 % in 14918 seconds + 8.50 % in 14928 seconds + 8.51 % in 14938 seconds + 8.51 % in 14948 seconds + 8.51 % in 14958 seconds + 8.52 % in 14997 seconds + 8.54 % in 15016 seconds + 8.54 % in 15028 seconds + 8.54 % in 15053 seconds + 8.54 % in 15074 seconds + 8.54 % in 15091 seconds + + unset COMMAND ++ qp run save_natorb ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' furan +++ qp_run save_natorb furan ++ unset COMMAND ++ qp set determinants n_det_max 1e8 ++ case $1 in ++ ezfio set determinants n_det_max 1e8 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e8 ++ _require_ezfio_file ++ [[ -z furan ]] ++ [[ ! -d furan ]] ++ _require_first_argument determinants n_det_max 1e8 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e8 ++ [[ -z n_det_max ]] ++ [[ -z 1e8 ]] ++ _ezfio_py set determinants n_det_max ++ echo 1e8 ++ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' furan +++ qp_run fci furan + 0.02 % in 1 seconds + 50.00 % in 1 seconds + 16.67 % in 0 seconds + 9.09 % in 1 seconds + 4.76 % in 0 seconds + 2.44 % in 0 seconds + 1.23 % in 0 seconds + 0.62 % in 0 seconds + 0.31 % in 0 seconds + 0.16 % in 0 seconds + 0.08 % in 0 seconds + 0.04 % in 1 seconds + 0.02 % in 1 seconds + 0.01 % in 0 seconds + 0.00 % in 0 seconds + 7.45 % in 10 seconds + 0.00 % in 0 seconds + 3.22 % in 10 seconds + 7.23 % in 20 seconds +11.24 % in 30 seconds + 0.00 % in 1 seconds + 1.53 % in 11 seconds + 3.35 % in 21 seconds + 5.14 % in 31 seconds + 6.87 % in 41 seconds + 8.57 % in 51 seconds + 9.45 % in 61 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 0.00 % in 2 seconds + 0.63 % in 12 seconds + 1.51 % in 22 seconds + 2.46 % in 32 seconds + 3.27 % in 42 seconds + 4.14 % in 52 seconds + 4.93 % in 62 seconds + 5.76 % in 72 seconds + 6.51 % in 82 seconds + 7.29 % in 92 seconds + 8.09 % in 102 seconds + 8.87 % in 112 seconds + 9.54 % in 122 seconds +10.11 % in 132 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 0.00 % in 2 seconds + 0.21 % in 12 seconds + 0.68 % in 22 seconds + 1.13 % in 32 seconds + 1.66 % in 42 seconds + 2.15 % in 52 seconds + 2.49 % in 62 seconds + 2.96 % in 72 seconds + 3.37 % in 82 seconds + 3.77 % in 92 seconds + 4.19 % in 102 seconds + 4.63 % in 112 seconds + 4.98 % in 122 seconds + 5.35 % in 132 seconds + 5.78 % in 142 seconds + 6.12 % in 152 seconds + 6.46 % in 162 seconds + 6.80 % in 172 seconds + 7.13 % in 182 seconds + 7.44 % in 192 seconds + 7.77 % in 202 seconds + 8.07 % in 212 seconds + 8.31 % in 222 seconds + 8.60 % in 232 seconds + 8.92 % in 242 seconds + 9.18 % in 252 seconds + 9.49 % in 262 seconds + 9.77 % in 272 seconds +10.06 % in 282 seconds +10.34 % in 293 seconds +10.52 % in 303 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds + 5.56 % in 0 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds + 5.56 % in 0 seconds + 5.56 % in 1 seconds + 0.00 % in 5 seconds + 0.06 % in 15 seconds + 0.28 % in 25 seconds + 0.51 % in 35 seconds + 0.76 % in 45 seconds + 1.07 % in 55 seconds + 1.27 % in 65 seconds + 1.53 % in 75 seconds + 1.80 % in 85 seconds + 2.09 % in 95 seconds + 2.28 % in 105 seconds + 2.48 % in 115 seconds + 2.70 % in 125 seconds + 2.90 % in 135 seconds + 3.12 % in 145 seconds + 3.36 % in 155 seconds + 3.53 % in 165 seconds + 3.68 % in 175 seconds + 3.95 % in 185 seconds + 4.21 % in 195 seconds + 4.37 % in 205 seconds + 4.61 % in 215 seconds + 4.78 % in 225 seconds + 4.95 % in 235 seconds + 5.15 % in 245 seconds + 5.38 % in 255 seconds + 5.57 % in 265 seconds + 5.72 % in 275 seconds + 5.91 % in 285 seconds + 6.05 % in 295 seconds + 6.18 % in 305 seconds + 6.40 % in 315 seconds + 6.55 % in 325 seconds + 6.69 % in 335 seconds + 6.87 % in 345 seconds + 7.05 % in 356 seconds + 7.21 % in 366 seconds + 7.33 % in 376 seconds + 7.51 % in 386 seconds + 7.65 % in 396 seconds + 7.76 % in 406 seconds + 7.93 % in 416 seconds + 8.10 % in 426 seconds + 8.18 % in 437 seconds + 8.30 % in 447 seconds + 8.46 % in 457 seconds + 8.61 % in 468 seconds + 8.70 % in 478 seconds + 8.91 % in 488 seconds + 9.00 % in 498 seconds + 9.12 % in 508 seconds + 9.30 % in 519 seconds + 9.43 % in 529 seconds + 9.54 % in 539 seconds + 9.72 % in 549 seconds + 9.86 % in 559 seconds +10.00 % in 569 seconds +10.08 % in 580 seconds +10.11 % in 590 seconds +10.14 % in 604 seconds + 2.94 % in 1 seconds +26.47 % in 11 seconds +85.29 % in 21 seconds + 2.94 % in 2 seconds +29.41 % in 12 seconds +88.24 % in 22 seconds + 2.94 % in 1 seconds +23.53 % in 11 seconds +85.29 % in 21 seconds + 2.94 % in 2 seconds +29.41 % in 12 seconds +88.24 % in 22 seconds + 2.94 % in 2 seconds +26.47 % in 12 seconds +88.24 % in 22 seconds + 2.94 % in 1 seconds +23.53 % in 11 seconds +85.29 % in 21 seconds + 2.94 % in 1 seconds +26.47 % in 11 seconds +85.29 % in 21 seconds + 2.94 % in 2 seconds +29.41 % in 12 seconds +88.24 % in 22 seconds + 2.94 % in 1 seconds +26.47 % in 11 seconds +85.29 % in 21 seconds + 2.94 % in 1 seconds +26.47 % in 11 seconds +85.29 % in 21 seconds + 2.94 % in 1 seconds +26.47 % in 11 seconds +88.24 % in 21 seconds + 0.00 % in 6 seconds + 0.02 % in 16 seconds + 0.07 % in 26 seconds + 0.15 % in 36 seconds + 0.29 % in 46 seconds + 0.39 % in 56 seconds + 0.54 % in 67 seconds + 0.57 % in 78 seconds + 0.74 % in 88 seconds + 0.93 % in 99 seconds + 1.00 % in 110 seconds + 1.13 % in 120 seconds + 1.30 % in 130 seconds + 1.40 % in 141 seconds + 1.53 % in 151 seconds + 1.70 % in 161 seconds + 1.83 % in 171 seconds + 1.91 % in 181 seconds + 2.05 % in 191 seconds + 2.17 % in 202 seconds + 2.31 % in 212 seconds + 2.40 % in 222 seconds + 2.48 % in 232 seconds + 2.57 % in 242 seconds + 2.68 % in 252 seconds + 2.79 % in 262 seconds + 2.90 % in 272 seconds + 3.07 % in 282 seconds + 3.15 % in 292 seconds + 3.21 % in 302 seconds + 3.28 % in 312 seconds + 3.40 % in 322 seconds + 3.49 % in 333 seconds + 3.62 % in 344 seconds + 3.69 % in 354 seconds + 3.81 % in 364 seconds + 3.93 % in 374 seconds + 4.03 % in 384 seconds + 4.12 % in 394 seconds + 4.24 % in 405 seconds + 4.33 % in 415 seconds + 4.40 % in 425 seconds + 4.46 % in 436 seconds + 4.55 % in 446 seconds + 4.63 % in 456 seconds + 4.74 % in 466 seconds + 4.88 % in 476 seconds + 4.99 % in 486 seconds + 5.08 % in 496 seconds + 5.16 % in 506 seconds + 5.24 % in 516 seconds + 5.31 % in 526 seconds + 5.40 % in 537 seconds + 5.45 % in 547 seconds + 5.51 % in 557 seconds + 5.58 % in 567 seconds + 5.67 % in 577 seconds + 5.79 % in 587 seconds + 5.86 % in 597 seconds + 5.95 % in 607 seconds + 6.04 % in 617 seconds + 6.10 % in 627 seconds + 6.17 % in 637 seconds + 6.29 % in 647 seconds + 6.35 % in 657 seconds + 6.41 % in 667 seconds + 6.48 % in 677 seconds + 6.54 % in 687 seconds + 6.59 % in 697 seconds + 6.67 % in 708 seconds + 6.73 % in 718 seconds + 6.78 % in 728 seconds + 6.82 % in 739 seconds + 6.91 % in 749 seconds + 7.00 % in 759 seconds + 7.05 % in 769 seconds + 7.12 % in 779 seconds + 7.18 % in 789 seconds + 7.22 % in 799 seconds + 7.28 % in 809 seconds + 7.34 % in 819 seconds + 7.39 % in 829 seconds + 7.45 % in 839 seconds + 7.51 % in 850 seconds + 7.57 % in 861 seconds + 7.61 % in 871 seconds + 7.68 % in 881 seconds + 7.74 % in 891 seconds + 7.79 % in 901 seconds + 7.83 % in 911 seconds + 7.90 % in 921 seconds + 7.97 % in 931 seconds + 8.02 % in 941 seconds + 8.07 % in 951 seconds + 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in 2 seconds + 5.97 % in 13 seconds +17.91 % in 23 seconds +40.30 % in 33 seconds +68.66 % in 43 seconds +92.54 % in 53 seconds + 1.49 % in 2 seconds + 4.48 % in 12 seconds +14.93 % in 22 seconds +35.82 % in 32 seconds +64.18 % in 42 seconds +88.06 % in 52 seconds + 1.49 % in 2 seconds + 4.48 % in 12 seconds +16.42 % in 22 seconds +37.31 % in 32 seconds +64.18 % in 42 seconds +89.55 % in 52 seconds + 1.49 % in 2 seconds + 4.48 % in 12 seconds +16.42 % in 22 seconds +37.31 % in 32 seconds +65.67 % in 42 seconds +89.55 % in 52 seconds + 0.00 % in 11 seconds + 0.01 % in 21 seconds + 0.03 % in 31 seconds + 0.06 % in 41 seconds + 0.07 % in 51 seconds + 0.14 % in 61 seconds + 0.15 % in 71 seconds + 0.24 % in 81 seconds + 0.30 % in 95 seconds + 0.35 % in 105 seconds + 0.41 % in 115 seconds + 0.48 % in 125 seconds + 0.52 % in 135 seconds + 0.61 % in 145 seconds + 0.65 % in 155 seconds + 0.69 % in 167 seconds + 0.76 % in 177 seconds + 0.84 % in 187 seconds + 0.90 % in 198 seconds + 0.90 % in 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1865 seconds + 6.97 % in 1875 seconds + 6.99 % in 1886 seconds + 7.01 % in 1896 seconds + 7.03 % in 1906 seconds + 7.05 % in 1916 seconds + 7.08 % in 1927 seconds + 7.09 % in 1937 seconds + 7.12 % in 1947 seconds + 7.13 % in 1957 seconds + 7.15 % in 1967 seconds + 7.18 % in 1977 seconds + 7.20 % in 1988 seconds + 7.22 % in 1998 seconds + 7.24 % in 2008 seconds + 7.26 % in 2018 seconds + 7.26 % in 2028 seconds + 7.30 % in 2038 seconds + 7.33 % in 2050 seconds + 7.33 % in 2061 seconds + 7.34 % in 2075 seconds + 7.34 % in 2100 seconds + 0.75 % in 4 seconds + 2.26 % in 16 seconds + 3.76 % in 33 seconds + 7.52 % in 45 seconds +12.03 % in 56 seconds +17.29 % in 66 seconds +24.81 % in 76 seconds +33.08 % in 86 seconds +42.11 % in 96 seconds +52.63 % in 107 seconds +62.41 % in 117 seconds +72.18 % in 127 seconds +81.95 % in 137 seconds +90.98 % in 147 seconds + 0.75 % in 5 seconds + 2.26 % in 17 seconds + 3.76 % in 34 seconds + 6.77 % in 44 seconds +10.53 % in 55 seconds +15.79 % in 65 seconds 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seconds +17.29 % in 67 seconds +24.81 % in 77 seconds +33.08 % in 87 seconds +42.11 % in 97 seconds +52.63 % in 107 seconds +62.41 % in 117 seconds +72.18 % in 127 seconds +81.95 % in 137 seconds +90.98 % in 147 seconds + 0.75 % in 5 seconds + 2.26 % in 17 seconds + 3.76 % in 33 seconds + 6.77 % in 43 seconds +10.53 % in 54 seconds +15.79 % in 64 seconds +22.56 % in 74 seconds +30.83 % in 84 seconds +39.85 % in 94 seconds +49.62 % in 104 seconds +59.40 % in 114 seconds +69.17 % in 124 seconds +78.20 % in 134 seconds +88.72 % in 144 seconds +96.99 % in 154 seconds + 0.75 % in 4 seconds + 2.26 % in 17 seconds + 3.76 % in 34 seconds + 7.52 % in 46 seconds +12.03 % in 57 seconds +17.29 % in 67 seconds +24.81 % in 77 seconds +33.08 % in 87 seconds +42.11 % in 97 seconds +52.63 % in 108 seconds +62.41 % in 118 seconds +72.93 % in 129 seconds +83.46 % in 140 seconds +93.23 % in 150 seconds + 0.75 % in 5 seconds + 2.26 % in 17 seconds + 3.76 % in 33 seconds + 6.77 % in 43 seconds +10.53 % in 54 seconds +15.79 % in 64 seconds +22.56 % in 74 seconds +30.83 % in 84 seconds +39.85 % in 94 seconds +50.38 % in 105 seconds +60.15 % in 115 seconds +70.68 % in 125 seconds +80.45 % in 135 seconds +89.47 % in 145 seconds +97.74 % in 155 seconds + 0.75 % in 4 seconds + 2.26 % in 16 seconds + 3.76 % in 33 seconds + 7.52 % in 45 seconds +12.03 % in 56 seconds +17.29 % in 66 seconds +24.81 % in 77 seconds +34.59 % in 88 seconds +43.61 % in 98 seconds +54.14 % in 108 seconds +64.66 % in 119 seconds +74.44 % in 129 seconds +84.96 % in 139 seconds +93.23 % in 149 seconds + 0.75 % in 4 seconds + 2.26 % in 17 seconds + 3.76 % in 33 seconds + 6.77 % in 43 seconds +10.53 % in 54 seconds +16.54 % in 64 seconds +22.56 % in 74 seconds +31.58 % in 84 seconds +41.35 % in 95 seconds +51.88 % in 105 seconds +61.65 % in 115 seconds +70.68 % in 125 seconds +80.45 % in 135 seconds +90.23 % in 145 seconds + 0.75 % in 4 seconds + 2.26 % in 16 seconds + 3.76 % in 33 seconds + 6.77 % in 43 seconds +10.53 % in 54 seconds +15.79 % in 64 seconds +22.56 % in 75 seconds +31.58 % in 85 seconds +40.60 % in 95 seconds +50.38 % in 105 seconds +60.15 % in 116 seconds +70.68 % in 126 seconds +80.45 % in 136 seconds +89.47 % in 146 seconds +97.74 % in 156 seconds + 0.00 % in 19 seconds + 0.00 % in 29 seconds + 0.01 % in 40 seconds + 0.02 % in 50 seconds + 0.03 % in 61 seconds + 0.04 % in 72 seconds + 0.05 % in 82 seconds + 0.07 % in 93 seconds + 0.08 % in 103 seconds + 0.10 % in 113 seconds + 0.13 % in 123 seconds + 0.14 % in 133 seconds + 0.16 % in 143 seconds + 0.19 % in 153 seconds + 0.21 % in 163 seconds + 0.22 % in 173 seconds + 0.27 % in 183 seconds + 0.29 % in 194 seconds + 0.31 % in 204 seconds + 0.36 % in 214 seconds + 0.38 % in 225 seconds + 0.39 % in 235 seconds + 0.42 % in 246 seconds + 0.43 % in 257 seconds + 0.45 % in 268 seconds + 0.48 % in 278 seconds + 0.51 % in 288 seconds + 0.53 % in 299 seconds + 0.55 % in 309 seconds + 0.59 % in 319 seconds + 0.61 % in 329 seconds + 0.62 % in 339 seconds + 0.64 % in 349 seconds + 0.66 % in 360 seconds + 0.68 % in 370 seconds + 0.69 % in 380 seconds + 0.72 % in 390 seconds + 0.75 % in 400 seconds + 0.76 % in 410 seconds + 0.79 % in 421 seconds + 0.81 % in 431 seconds + 0.83 % in 441 seconds + 0.85 % in 451 seconds + 0.88 % in 461 seconds + 0.90 % in 471 seconds + 0.92 % in 481 seconds + 0.93 % in 491 seconds + 0.96 % in 502 seconds + 0.97 % in 512 seconds + 1.00 % in 522 seconds + 1.02 % in 532 seconds + 1.05 % in 542 seconds + 1.06 % in 552 seconds + 1.10 % in 562 seconds + 1.12 % in 572 seconds + 1.14 % in 582 seconds + 1.16 % in 592 seconds + 1.18 % in 602 seconds + 1.20 % in 612 seconds + 1.23 % in 622 seconds + 1.24 % in 632 seconds + 1.27 % in 642 seconds + 1.28 % in 652 seconds + 1.31 % in 662 seconds + 1.33 % in 672 seconds + 1.35 % in 682 seconds + 1.36 % in 692 seconds + 1.37 % in 702 seconds + 1.39 % in 712 seconds + 1.43 % in 722 seconds + 1.45 % in 732 seconds + 1.47 % in 742 seconds + 1.49 % in 752 seconds + 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6.20 % in 4038 seconds + 6.20 % in 4048 seconds + 6.21 % in 4058 seconds + 6.22 % in 4069 seconds + 6.23 % in 4079 seconds + 6.23 % in 4089 seconds + 6.24 % in 4099 seconds + 6.25 % in 4109 seconds + 6.26 % in 4119 seconds + 6.26 % in 4129 seconds + 6.27 % in 4139 seconds + 6.28 % in 4149 seconds + 6.28 % in 4159 seconds + 6.29 % in 4169 seconds + 6.30 % in 4181 seconds + 6.31 % in 4191 seconds + 6.31 % in 4201 seconds + 6.32 % in 4211 seconds + 6.33 % in 4221 seconds + 6.34 % in 4231 seconds + 6.34 % in 4241 seconds + 6.35 % in 4252 seconds + 6.36 % in 4262 seconds + 6.37 % in 4272 seconds + 6.37 % in 4282 seconds + 6.38 % in 4292 seconds + 6.39 % in 4302 seconds + 6.40 % in 4312 seconds + 6.40 % in 4322 seconds + 6.41 % in 4332 seconds + 6.42 % in 4342 seconds + 6.43 % in 4352 seconds + 6.43 % in 4362 seconds + 6.44 % in 4372 seconds + 6.45 % in 4383 seconds + 6.46 % in 4393 seconds + 6.46 % in 4403 seconds + 6.47 % in 4415 seconds + 6.48 % in 4425 seconds + 6.49 % in 4435 seconds + 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seconds +14.77 % in 227 seconds +17.05 % in 239 seconds +19.32 % in 252 seconds +21.59 % in 263 seconds +24.24 % in 276 seconds +26.52 % in 287 seconds +29.17 % in 299 seconds +32.58 % in 309 seconds +34.85 % in 319 seconds +37.50 % in 329 seconds +40.53 % in 342 seconds +43.18 % in 353 seconds +46.59 % in 363 seconds +50.00 % in 375 seconds +52.65 % in 385 seconds +55.68 % in 395 seconds +59.09 % in 405 seconds +62.12 % in 416 seconds +64.77 % in 426 seconds +68.94 % in 438 seconds +71.97 % in 448 seconds +75.00 % in 459 seconds +78.41 % in 469 seconds +81.06 % in 479 seconds +84.47 % in 489 seconds +87.50 % in 499 seconds +90.53 % in 511 seconds +93.18 % in 521 seconds +96.21 % in 531 seconds +98.86 % in 541 seconds + 0.38 % in 8 seconds + 1.14 % in 21 seconds + 1.89 % in 37 seconds + 2.27 % in 58 seconds + 2.65 % in 79 seconds + 3.03 % in 100 seconds + 3.41 % in 120 seconds + 4.55 % in 134 seconds + 5.68 % in 147 seconds + 6.82 % in 161 seconds + 7.95 % in 175 seconds + 9.47 % in 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in 148 seconds + 6.82 % in 162 seconds + 7.95 % in 176 seconds + 9.47 % in 188 seconds +10.98 % in 198 seconds +12.12 % in 209 seconds +14.02 % in 219 seconds +15.91 % in 229 seconds +17.05 % in 239 seconds +19.32 % in 252 seconds +21.59 % in 263 seconds +24.24 % in 276 seconds +26.52 % in 286 seconds +28.79 % in 296 seconds +31.44 % in 307 seconds +34.09 % in 317 seconds +36.74 % in 327 seconds +40.15 % in 337 seconds +42.80 % in 349 seconds +45.45 % in 360 seconds +48.86 % in 370 seconds +52.27 % in 381 seconds +54.92 % in 392 seconds +57.95 % in 402 seconds +61.74 % in 412 seconds +64.39 % in 422 seconds +67.42 % in 432 seconds +71.21 % in 445 seconds +75.00 % in 458 seconds +78.79 % in 468 seconds +81.82 % in 478 seconds +84.85 % in 488 seconds +87.88 % in 499 seconds +90.91 % in 510 seconds +93.94 % in 520 seconds +96.59 % in 530 seconds + 0.38 % in 8 seconds + 1.14 % in 21 seconds + 1.89 % in 38 seconds + 2.27 % in 59 seconds + 2.65 % in 80 seconds + 3.03 % in 101 seconds + 3.41 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in 4388 seconds + 1.10 % in 4497 seconds + 1.12 % in 4589 seconds + 1.14 % in 4683 seconds + 1.17 % in 4776 seconds + 1.19 % in 4874 seconds + 1.22 % in 4971 seconds + 1.24 % in 5070 seconds + 1.26 % in 5169 seconds + 1.29 % in 5261 seconds + 1.31 % in 5362 seconds + 1.33 % in 5463 seconds + 1.36 % in 5565 seconds + 1.38 % in 5657 seconds + 1.41 % in 5749 seconds + 1.43 % in 5843 seconds + 1.45 % in 5941 seconds + 1.48 % in 6044 seconds + 1.50 % in 6146 seconds + 1.53 % in 6245 seconds + 1.55 % in 6348 seconds + 1.57 % in 6450 seconds + 1.60 % in 6538 seconds + 1.62 % in 6634 seconds + 1.64 % in 6726 seconds + 1.67 % in 6814 seconds + 1.69 % in 6908 seconds + 1.72 % in 7094 seconds + 1.74 % in 7778 seconds + 1.76 % in 8456 seconds + 1.79 % in 9133 seconds + 1.81 % in 9816 seconds + 1.84 % in 10496 seconds + 1.86 % in 11177 seconds + 1.88 % in 11853 seconds + 1.91 % in 12537 seconds + 1.93 % in 13211 seconds + 1.95 % in 13882 seconds + 1.98 % in 14547 seconds + 2.00 % in 15210 seconds + 2.03 % in 15874 seconds + 2.05 % in 16542 seconds + 2.07 % in 17196 seconds + 2.10 % in 17874 seconds + 2.12 % in 18545 seconds + 2.14 % in 19214 seconds + 2.17 % in 19887 seconds + 2.19 % in 20566 seconds + 2.22 % in 21249 seconds + 2.24 % in 21927 seconds + 2.26 % in 22598 seconds + 2.29 % in 23279 seconds + 2.31 % in 23961 seconds + 2.34 % in 24629 seconds + 2.36 % in 25303 seconds + 2.38 % in 25973 seconds + 2.41 % in 26646 seconds + 2.43 % in 27314 seconds + 2.45 % in 27985 seconds + 2.48 % in 28662 seconds + 2.50 % in 29352 seconds + 2.53 % in 30027 seconds + 2.55 % in 30689 seconds +slurmstepd: error: *** JOB 480921 ON olympecomp292 CANCELLED AT 2020-10-26T18:01:28 DUE TO TIME LIMIT *** diff --git a/furan/cc-pvtz/furan.fc.out b/furan/cc-pvtz/furan.fc.out new file mode 100644 index 0000000..225f32d --- /dev/null +++ b/furan/cc-pvtz/furan.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4, 5) +Inactive +Active : (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, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206) +Virtual +Deleted diff --git a/furan/cc-pvtz/furan.fci.out b/furan/cc-pvtz/furan.fci.out new file mode 100644 index 0000000..88e06bf --- /dev/null +++ b/furan/cc-pvtz/furan.fci.out @@ -0,0 +1,3960 @@ +Date: 24/10/2020 12:19:19 +=============== +Quantum Package +=============== + +Git Commit: Fixed NaN bug in DIIS +Git Date : Wed Sep 2 18:48:45 2020 +0200 +Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 +EZFIO Dir : furan + + +Task server running : tcp://172.28.1.65:41279 +* mo_num 206 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.028923 s ] [ CPU TIME: 4.719240 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046764 s ] [ CPU TIME: 5.788562 s ] <<<<< .. + +* N_int 4 + MO map initialized: 227303181 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020977 GB ] [ VIRT MEM : 4.927048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063111 s ] [ CPU TIME: 6.817085 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020977 GB ] [ VIRT MEM : 4.927048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.085717 s ] [ CPU TIME: 8.305504 s ] <<<<< .. + + AO map initialized : 384490315 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024235 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.099092 s ] [ CPU TIME: 9.129774 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024284 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103070 s ] [ CPU TIME: 9.388326 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024330 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109921 s ] [ CPU TIME: 9.765357 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024418 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115548 s ] [ CPU TIME: 10.061256 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024651 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119953 s ] [ CPU TIME: 10.347351 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024651 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121228 s ] [ CPU TIME: 10.433337 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026119 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.247511 s ] [ CPU TIME: 17.638408 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026268 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.250986 s ] [ CPU TIME: 17.868413 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026295 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.255833 s ] [ CPU TIME: 18.188545 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.026306 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.259375 s ] [ CPU TIME: 18.424537 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 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 2246.25938415527 MB + Number of AO integrals : 188930778 + cpu time : 2348.59800900000 s + wall time : 38.4122419357300 s ( x 61.1419144170130 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.975266 GB ] [ VIRT MEM : 7.508274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.634683 s ] [ CPU TIME: 2360.489261 s ] <<<<< .. + + Buffers : 364.4832 MB / core + 3.404255 % in 15.6320729255676 s 1071.49807739258 MB + 33.19149 % in 28.3710308074951 s 2198.22466659546 MB + 63.82979 % in 40.4975228309631 s 2310.23133087158 MB + 79.57447 % in 50.1429119110107 s 2299.00912094116 MB + 98.72340 % in 59.5839078426361 s 2308.92603683472 MB + Molecular integrals provided: + Size of MO map 2306.99236679077 MB + Number of MO integrals: 120009840 + cpu time : 4346.74697600000 s + wall time : 68.4569759368896 s ( x 63.4960413677528 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 5.041336 GB ] [ VIRT MEM : 10.614166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.005035 s ] [ CPU TIME: 6706.744621 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 5.041336 GB ] [ VIRT MEM : 10.614166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.020709 s ] [ CPU TIME: 6707.808294 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 5.042080 GB ] [ VIRT MEM : 10.614166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.044905 s ] [ CPU TIME: 6709.450353 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 5.042080 GB ] [ VIRT MEM : 10.614166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.045723 s ] [ CPU TIME: 6709.506354 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 5.047867 GB ] [ VIRT MEM : 10.620136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.062163 s ] [ CPU TIME: 6710.628489 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.048176 GB ] [ VIRT MEM : 10.620136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.091773 s ] [ CPU TIME: 6712.622193 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 5.048176 GB ] [ VIRT MEM : 10.620136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.092569 s ] [ CPU TIME: 6712.677679 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.048176 GB ] [ VIRT MEM : 10.626106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.093666 s ] [ CPU TIME: 6712.754010 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.086823 GB ] [ VIRT MEM : 10.673027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.099429 s ] [ CPU TIME: 6713.141282 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.086823 GB ] [ VIRT MEM : 10.673027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.100304 s ] [ CPU TIME: 6713.202256 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.086823 GB ] [ VIRT MEM : 10.673027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.109453 s ] [ CPU TIME: 6713.832665 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 5.086823 GB ] [ VIRT MEM : 10.673027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.110249 s ] [ CPU TIME: 6713.887683 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 7.090733 GB ] [ VIRT MEM : 12.678894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.821676 s ] [ CPU TIME: 6784.821563 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 7.090733 GB ] [ VIRT MEM : 12.678894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.846321 s ] [ CPU TIME: 6784.822569 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 7.094753 GB ] [ VIRT MEM : 12.745113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.956792 s ] [ CPU TIME: 6791.467405 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 7.094753 GB ] [ VIRT MEM : 12.745113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.958127 s ] [ CPU TIME: 6791.560043 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.976836 s ] [ CPU TIME: 6792.814297 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.984962 s ] [ CPU TIME: 6793.373996 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.036209 s ] [ CPU TIME: 6796.979191 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.037036 s ] [ CPU TIME: 6797.037697 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.049083 s ] [ CPU TIME: 6797.878773 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.058702 s ] [ CPU TIME: 6798.550225 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.059068 s ] [ CPU TIME: 6798.576024 s ] <<<<< .. + +* Nuclear repulsion energy 161.1082297787890 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.060385 s ] [ CPU TIME: 6798.667483 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 7.104877 GB ] [ VIRT MEM : 12.754993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.071030 s ] [ CPU TIME: 6799.416239 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 7.104877 GB ] [ VIRT MEM : 12.754993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.071860 s ] [ CPU TIME: 6799.474931 s ] <<<<< .. + +* Target maximum memory (GB) 170 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 7.104877 GB ] [ VIRT MEM : 12.754993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.080318 s ] [ CPU TIME: 6800.066056 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 7.105469 GB ] [ VIRT MEM : 12.754993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.097600 s ] [ CPU TIME: 6801.266673 s ] <<<<< .. + +* Energy of state 1 -228.7070364825905 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 7.105553 GB ] [ VIRT MEM : 12.767193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.139875 s ] [ CPU TIME: 6804.223021 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 7.105553 GB ] [ VIRT MEM : 12.767193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.140766 s ] [ CPU TIME: 6804.285948 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 7.105553 GB ] [ VIRT MEM : 12.773163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.142322 s ] [ CPU TIME: 6804.395827 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.105553 GB ] [ VIRT MEM : 12.773163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.142749 s ] [ CPU TIME: 6804.426418 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 7.105553 GB ] [ VIRT MEM : 12.773163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.143133 s ] [ CPU TIME: 6804.453608 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7070364825905 +* Estimated memory/thread (Gb) 0.2384185791015625E-06 +* Number of virtual MOs 0 +* Number of active MOs 201 + 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 91 92 93 94 95 + 96 97 98 99 100 101 + 102 103 104 105 106 107 + 108 109 110 111 112 113 + 114 115 116 117 118 119 + 120 121 122 123 124 125 + 126 127 128 129 130 131 + 132 133 134 135 136 137 + 138 139 140 141 142 143 + 144 145 146 147 148 149 + 150 151 152 153 154 155 + 156 157 158 159 160 161 + 162 163 164 165 166 167 + 168 169 170 171 172 173 + 174 175 176 177 178 179 + 180 181 182 183 184 185 + 186 187 188 189 190 191 + 192 193 194 195 196 197 + 198 199 200 201 202 203 + 204 205 206 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 7.107948 GB ] [ VIRT MEM : 12.789856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.194058 s ] [ CPU TIME: 6807.344623 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 7.108204 GB ] [ VIRT MEM : 12.789856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.194912 s ] [ CPU TIME: 6826.295029 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.108620 GB ] [ VIRT MEM : 12.789856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.201156 s ] [ CPU TIME: 6826.712630 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.108627 GB ] [ VIRT MEM : 12.789864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.241344 s ] [ CPU TIME: 6829.475661 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6305991711082927E-12 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.70703648 +# PT2 -1.03305330 0.00000000 +# rPT2 -0.72113535 0.00000000 +# +# E+PT2 -229.74008978 0.00000000 +# E+rPT2 -229.42817183 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -228.707036482590 + Variance = 3.90669578297018 + PT norm = 0.657675698093422 + PT2 = -1.03305329743329 + rPT2 = -0.721135345114629 + E+PT2 = -229.740089780024 +/- 0.000000000000000E+000 + E+rPT2 = -229.428171827705 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 7.108627 GB ] [ VIRT MEM : 12.789864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.243460 s ] [ CPU TIME: 6829.623361 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 = 161.108229778789 + Ven = -857.685150277611 + Vee = 239.518551258939 + Vecp = 0.000000000000000E+000 + T = 228.351332757292 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 7.129810 GB ] [ VIRT MEM : 12.813324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.269780 s ] [ CPU TIME: 6831.437738 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 7.129810 GB ] [ VIRT MEM : 12.813324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.272957 s ] [ CPU TIME: 6831.649886 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 7.129810 GB ] [ VIRT MEM : 12.813324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.276422 s ] [ CPU TIME: 6831.882827 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 7.130299 GB ] [ VIRT MEM : 12.813324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.302086 s ] [ CPU TIME: 6833.657790 s ] <<<<< .. + +* Energy of state 1 -228.7244676808959 +* S^2 of state 1 0.1180521007280717E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.130463 GB ] [ VIRT MEM : 12.813324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.353825 s ] [ CPU TIME: 6837.270998 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 7.130463 GB ] [ VIRT MEM : 12.813324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.354219 s ] [ CPU TIME: 6837.299011 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7244676808959 + +.. >>>>> [ RES MEM : 7.137005 GB ] [ VIRT MEM : 12.819294 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.362625 s ] [ CPU TIME: 6837.894060 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 7.137005 GB ] [ VIRT MEM : 12.819294 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.363009 s ] [ CPU TIME: 6837.921619 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2289864551275968E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.6499353107 0.809E-01 3.8450269117 0.3281644443 3.5074 + 4 -229.7159746462 0.00 3.8744326237 0.3805095218 3.5075 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.143093 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.898336 s ] [ CPU TIME: 6869.794708 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 7.143093 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.898725 s ] [ CPU TIME: 6869.822217 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2369498301366278E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.72446768 +# PT2 -0.99150697 0.00000000 +# rPT2 -0.71821813 0.00000000 +# +# E+PT2 -229.71597465 0.00000000 +# E+rPT2 -229.44268581 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 1.180521007280717E-002 + E = -228.724467680896 + Variance = 3.87443262366835 + PT norm = 0.616854538608704 + PT2 = -0.991506965314490 + rPT2 = -0.718218128637134 + E+PT2 = -229.715974646210 +/- 0.000000000000000E+000 + E+rPT2 = -229.442685809533 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.616985682435 + Vee = 239.429582013319 + Vecp = 0.000000000000000E+000 + T = 228.354706209432 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7211 -233.01602531 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 7.143288 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.945807 s ] [ CPU TIME: 6873.059398 s ] <<<<< .. + +* Energy of state 1 -228.7336922706332 +* S^2 of state 1 0.1522783726258062E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 7 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.143459 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.996905 s ] [ CPU TIME: 6876.571107 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 7.143459 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.997307 s ] [ CPU TIME: 6876.599337 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7336922706332 + +.. >>>>> [ RES MEM : 7.143459 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.001083 s ] [ CPU TIME: 6876.862503 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 7.143459 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.001436 s ] [ CPU TIME: 6876.887350 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2299601100385189E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.6322239881 0.909E-01 3.7824994040 0.3083512839 4.0878 + 9 -229.7050167417 0.00 3.8579496697 0.3586672560 4.0879 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.144039 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.106870 s ] [ CPU TIME: 6926.822909 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 7.144039 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.107272 s ] [ CPU TIME: 6926.850710 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3594528953234852E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.73369227 +# PT2 -0.97132447 0.00000000 +# rPT2 -0.71490975 0.00000000 +# +# E+PT2 -229.70501674 0.00000000 +# E+rPT2 -229.44860202 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 1.522783726258062E-002 + E = -228.733692270633 + Variance = 3.85794966966846 + PT norm = 0.598888350222650 + PT2 = -0.971324471028994 + rPT2 = -0.714909751976701 + E+PT2 = -229.705016741662 +/- 0.000000000000000E+000 + E+rPT2 = -229.448602022610 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.623631016495 + Vee = 239.414873355859 + Vecp = 0.000000000000000E+000 + T = 228.366835611213 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7182 -230.72704123 + -0.7211 -231.77249037 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 7.144077 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.155747 s ] [ CPU TIME: 6930.092354 s ] <<<<< .. + +* Energy of state 1 -228.7421767359700 +* S^2 of state 1 0.1610624444045649E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 13 +* Number of unique alpha determinants 12 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.144176 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.207647 s ] [ CPU TIME: 6933.551027 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 7.144176 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.208037 s ] [ CPU TIME: 6933.577847 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7421767359700 + +.. >>>>> [ RES MEM : 7.144176 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.211841 s ] [ CPU TIME: 6933.835127 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 7.144176 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.212234 s ] [ CPU TIME: 6933.861656 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2319074198603630E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.5745666662 0.148 3.8387976663 0.2663128889 4.2225 + 19 -229.6958826627 0.00 3.8392794242 0.3432271198 4.2228 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.144203 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.456774 s ] [ CPU TIME: 7021.909699 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 7.144203 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.457164 s ] [ CPU TIME: 7021.936005 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4715855588488442E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.74217674 +# PT2 -0.95370593 0.00000000 +# rPT2 -0.71001092 0.00000000 +# +# E+PT2 -229.69588266 0.00000000 +# E+rPT2 -229.45218766 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.610624444045649E-002 + E = -228.742176735970 + Variance = 3.83927942424907 + PT norm = 0.585855886511751 + PT2 = -0.953705926701083 + rPT2 = -0.710010922703193 + E+PT2 = -229.695882662671 +/- 0.000000000000000E+000 + E+rPT2 = -229.452187658673 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.646149057516 + Vee = 239.415469344605 + Vecp = 0.000000000000000E+000 + T = 228.380273198151 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7149 -229.97187116 + -0.7182 -230.25172731 + -0.7211 -230.88859037 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 7.145359 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.505933 s ] [ CPU TIME: 7025.104415 s ] <<<<< .. + +* Energy of state 1 -228.7510378325074 +* S^2 of state 1 0.1597195583031197E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 19 +* Number of unique alpha determinants 18 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.145451 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.558649 s ] [ CPU TIME: 7028.599530 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 7.145451 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.559039 s ] [ CPU TIME: 7028.626439 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7510378325074 + +.. >>>>> [ RES MEM : 7.145451 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.563092 s ] [ CPU TIME: 7028.900697 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 7.145451 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.563486 s ] [ CPU TIME: 7028.927439 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2358020395040512E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.5939480981 0.117 3.8483126598 0.2666164142 5.3080 + 39 -229.6869118707 0.00 3.8178988790 0.3296541676 5.3086 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.145996 GB ] [ VIRT MEM : 12.824684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 136.893940 s ] [ CPU TIME: 7207.625088 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 7.145996 GB ] [ VIRT MEM : 12.824684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 136.894288 s ] [ CPU TIME: 7207.646202 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5883720712861987E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.75103783 +# PT2 -0.93587404 0.00000000 +# rPT2 -0.70384771 0.00000000 +# +# E+PT2 -229.68691187 0.00000000 +# E+rPT2 -229.45488554 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.597195583031197E-002 + E = -228.751037832507 + Variance = 3.81789887898170 + PT norm = 0.574155177242961 + PT2 = -0.935874038170162 + rPT2 = -0.703847707927801 + E+PT2 = -229.686911870678 +/- 0.000000000000000E+000 + E+rPT2 = -229.454885540435 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.675023602744 + Vee = 239.417145163561 + Vecp = 0.000000000000000E+000 + T = 228.398610827887 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7100 -229.76298739 + -0.7149 -229.85104843 + -0.7182 -230.02087089 + -0.7211 -230.41429862 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 7.146893 GB ] [ VIRT MEM : 12.826595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 136.974380 s ] [ CPU TIME: 7212.549199 s ] <<<<< .. + +* Energy of state 1 -228.7613121638691 +* S^2 of state 1 0.1377043890565237E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 32 +* Number of unique alpha determinants 32 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.147156 GB ] [ VIRT MEM : 12.826763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.026037 s ] [ CPU TIME: 7215.752718 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 7.147156 GB ] [ VIRT MEM : 12.826763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.026402 s ] [ CPU TIME: 7215.776112 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7613121638691 + +.. >>>>> [ RES MEM : 7.147156 GB ] [ VIRT MEM : 12.826763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.030154 s ] [ CPU TIME: 7216.015191 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 7.147156 GB ] [ VIRT MEM : 12.826763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.030505 s ] [ CPU TIME: 7216.037727 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2435912787914276E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.4725508644 0.247 3.8290210642 0.2230514580 7.0393 + 74 -229.6589336699 0.117E-01 3.7670836477 0.3072816111 8.5841 + 78 -229.6779046951 0.00 3.7874226573 0.3166143134 8.7221 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.155548 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.777250 s ] [ CPU TIME: 7658.944719 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 7.155548 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.777646 s ] [ CPU TIME: 7658.971411 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7232422015851363E-01 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.76131216 +# PT2 -0.91659253 0.00000000 +# rPT2 -0.69617391 0.00000000 +# +# E+PT2 -229.67790470 0.00000000 +# E+rPT2 -229.45748607 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.377043890565237E-002 + E = -228.761312163869 + Variance = 3.78742265728789 + PT norm = 0.562684914845804 + PT2 = -0.916592531269531 + rPT2 = -0.696173907532571 + E+PT2 = -229.677904695139 +/- 0.000000000000000E+000 + E+rPT2 = -229.457486071402 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.681230723286 + Vee = 239.403066423833 + Vecp = 0.000000000000000E+000 + T = 228.408622356795 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7038 -229.69340852 + -0.7100 -229.72292968 + -0.7149 -229.77994194 + -0.7182 -229.88939555 + -0.7211 -230.14285284 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 7.156025 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.838239 s ] [ CPU TIME: 7662.956085 s ] <<<<< .. + +* Energy of state 1 -228.7744704132440 +* S^2 of state 1 0.1489350848287123E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 58 +* Number of unique alpha determinants 58 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.156086 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.082990 s ] [ CPU TIME: 7679.993684 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 7.156086 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.083387 s ] [ CPU TIME: 7680.022126 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7744704132440 + +.. >>>>> [ RES MEM : 7.156086 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.088882 s ] [ CPU TIME: 7680.410829 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 7.156086 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.089275 s ] [ CPU TIME: 7680.438790 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2591697573661804E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.4663948259 0.241 3.7756695910 0.2118158100 8.2139 + 68 -229.6491202466 0.121E-01 3.7596305912 0.2905172491 9.8059 + 83 -229.6537469570 0.993E-02 3.7559031731 0.2935625661 11.4531 + 137 -229.6622343458 0.606E-02 3.7529955570 0.2987461414 12.9006 + 143 -229.6613991232 0.595E-02 3.7523426858 0.2981432821 13.9902 + 154 -229.6674623488 0.00 3.7533929983 0.3007898588 14.4402 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.156883 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.553336 s ] [ CPU TIME: 8554.173494 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 7.156883 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.553723 s ] [ CPU TIME: 8554.197800 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8944278631580233E-01 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.77447041 +# PT2 -0.89299194 0.00000000 +# rPT2 -0.68649977 0.00000000 +# +# E+PT2 -229.66746235 0.00000000 +# E+rPT2 -229.46097018 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.489350848287123E-002 + E = -228.774470413244 + Variance = 3.75339299832821 + PT norm = 0.548443122697042 + PT2 = -0.892991935564170 + rPT2 = -0.686499767429650 + E+PT2 = -229.667462348808 +/- 0.000000000000000E+000 + E+rPT2 = -229.460970180674 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.656104092375 + Vee = 239.365148455876 + Vecp = 0.000000000000000E+000 + T = 228.408255444466 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6962 -229.70821078 + -0.7038 -229.70200289 + -0.7100 -229.71418819 + -0.7149 -229.74803903 + -0.7182 -229.81852385 + -0.7211 -229.98493550 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 7.166759 GB ] [ VIRT MEM : 12.836514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.659605 s ] [ CPU TIME: 8561.338780 s ] <<<<< .. + +* Energy of state 1 -228.7918845094006 +* S^2 of state 1 0.1842439842378688E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 118 +* Number of unique alpha determinants 118 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.166767 GB ] [ VIRT MEM : 12.836514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.720428 s ] [ CPU TIME: 8565.374595 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 7.166767 GB ] [ VIRT MEM : 12.836514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.720817 s ] [ CPU TIME: 8565.403123 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7918845094006 + +.. >>>>> [ RES MEM : 7.166767 GB ] [ VIRT MEM : 12.836514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.724797 s ] [ CPU TIME: 8565.688302 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 7.166767 GB ] [ VIRT MEM : 12.836514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.725180 s ] [ CPU TIME: 8565.716188 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2903267145156860E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.4531677481 0.241 3.5960716382 0.1983905079 11.2188 + 87 -229.6433195233 0.982E-02 3.6896536496 0.2766171194 12.5252 + 119 -229.6482977591 0.720E-02 3.6884185736 0.2797879907 13.5861 + 138 -229.6509800480 0.628E-02 3.6932580631 0.2810017405 15.3208 + 152 -229.6515135472 0.572E-02 3.6932994511 0.2811939360 16.6428 + 165 -229.6523265428 0.527E-02 3.6926503382 0.2817623796 17.6728 + 200 -229.6547441275 0.445E-02 3.7027333963 0.2823094985 18.7988 + 210 -229.6535071326 0.437E-02 3.7029031972 0.2814140763 20.0140 + 214 -229.6536627439 0.429E-02 3.7025696927 0.2815448187 21.1439 + 227 -229.6535316389 0.419E-02 3.7041222702 0.2812802595 22.2140 + 262 -229.6547222648 0.363E-02 3.7058750502 0.2818892416 23.2178 + 280 -229.6542811631 0.353E-02 3.7054424770 0.2815918759 24.3804 + 290 -229.6543616228 0.341E-02 3.7063379219 0.2815374917 25.5684 + 309 -229.6529171611 0.354E-02 3.7058958602 0.2806935980 26.8297 + 313 -229.6555900530 0.00 3.7075652881 0.2820530511 26.8298 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.166996 GB ] [ VIRT MEM : 12.836742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.577224 s ] [ CPU TIME: 10326.972855 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 7.166996 GB ] [ VIRT MEM : 12.836742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.577611 s ] [ CPU TIME: 10326.997105 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1118574040419723 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.79188451 +# PT2 -0.86370554 0.00000000 +# rPT2 -0.67368939 0.00000000 +# +# E+PT2 -229.65559005 0.00000000 +# E+rPT2 -229.46557390 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.842439842378688E-002 + E = -228.791884509401 + Variance = 3.70756528808528 + PT norm = 0.531086670024579 + PT2 = -0.863705543629518 + rPT2 = -0.673689394446991 + E+PT2 = -229.655590053030 +/- 0.000000000000000E+000 + E+rPT2 = -229.465573903848 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.635128245772 + Vee = 239.321315811007 + Vecp = 0.000000000000000E+000 + T = 228.413698146576 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6865 -229.70768079 + -0.6962 -229.70789400 + -0.7038 -229.70497279 + -0.7100 -229.71088936 + -0.7149 -229.73117241 + -0.7182 -229.77652559 + -0.7211 -229.88608541 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 7.177399 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.822104 s ] [ CPU TIME: 10343.758422 s ] <<<<< .. + +* Energy of state 1 -228.8146768691631 +* S^2 of state 1 0.2166067430721175E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 226 +* Number of unique alpha determinants 227 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.177399 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.893099 s ] [ CPU TIME: 10348.120002 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 7.177399 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.893491 s ] [ CPU TIME: 10348.147972 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.8146768691631 + +.. >>>>> [ RES MEM : 7.177399 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.898733 s ] [ CPU TIME: 10348.518723 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 7.177399 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.899113 s ] [ CPU TIME: 10348.545972 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3526406288146973E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.4325594244 0.247 3.6370136758 0.1810825932 18.2270 + 171 -229.6411522217 0.539E-02 3.6372407454 0.2610261083 19.4266 + 189 -229.6417893321 0.488E-02 3.6374681404 0.2612877352 20.5685 + 201 -229.6413937729 0.488E-02 3.6372946122 0.2609168991 21.8770 + 212 -229.6425922667 0.470E-02 3.6451403357 0.2608984709 23.0832 + 239 -229.6427339782 0.443E-02 3.6436739837 0.2610641008 24.4711 + 256 -229.6437422927 0.420E-02 3.6445456272 0.2615915170 25.4841 + 266 -229.6432649185 0.409E-02 3.6438277029 0.2613273681 26.9520 + 292 -229.6428145788 0.380E-02 3.6447945435 0.2609009377 28.3860 + 300 -229.6408002748 0.415E-02 3.6458219842 0.2597721202 29.4820 + 318 -229.6411360686 0.392E-02 3.6433680930 0.2601595680 31.1807 + 341 -229.6421527750 0.370E-02 3.6445714821 0.2606149978 32.4560 + 364 -229.6417850495 0.349E-02 3.6450204172 0.2603441700 34.0293 + 383 -229.6420838242 0.357E-02 3.6474148544 0.2603068612 35.0932 + 384 -229.6420959304 0.356E-02 3.6472978102 0.2603232940 36.9790 + 430 -229.6440395338 0.329E-02 3.6531252937 0.2610109100 38.8420 + 445 -229.6441303123 0.318E-02 3.6514178087 0.2611998803 39.8825 + 470 -229.6442948700 0.306E-02 3.6518554218 0.2612696278 41.0790 + 491 -229.6447135590 0.295E-02 3.6513389444 0.2615391810 42.4240 + 502 -229.6447578016 0.288E-02 3.6502681089 0.2616504486 43.5298 + 516 -229.6452230608 0.283E-02 3.6508252297 0.2618824887 44.5563 + 528 -229.6444897317 0.287E-02 3.6496626779 0.2615011403 45.5870 + 551 -229.6447393408 0.287E-02 3.6517043262 0.2614926744 46.5872 + 562 -229.6447783554 0.282E-02 3.6507406631 0.2615929732 47.6318 + 564 -229.6447852855 0.281E-02 3.6505694902 0.2616107890 49.2965 + 604 -229.6442670792 0.265E-02 3.6485210831 0.2614023944 50.3715 + 627 -229.6444743115 0.256E-02 3.6479060590 0.2615653933 51.3943 + 630 -229.6434451971 0.00 3.6397641913 0.2613046216 51.4849 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.178169 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.432488 s ] [ CPU TIME: 13906.110490 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 7.178169 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.432878 s ] [ CPU TIME: 13906.134060 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1407592531852924 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.81467687 +# PT2 -0.82876833 0.00000000 +# rPT2 -0.65707230 0.00000000 +# +# E+PT2 -229.64344520 0.00000000 +# E+rPT2 -229.47174917 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.166067430721175E-002 + E = -228.814676869163 + Variance = 3.63976419130993 + PT norm = 0.511179637358023 + PT2 = -0.828768327938800 + rPT2 = -0.657072299358559 + E+PT2 = -229.643445197102 +/- 0.000000000000000E+000 + E+rPT2 = -229.471749168522 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.528855072292 + Vee = 239.218102864091 + Vecp = 0.000000000000000E+000 + T = 228.387845560250 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6737 -229.71593116 + -0.6865 -229.71257227 + -0.6962 -229.71125753 + -0.7038 -229.70894512 + -0.7100 -229.71164173 + -0.7149 -229.72375036 + -0.7182 -229.75290605 + =========== =================== + +* Number of unique alpha determinants 382 +* Number of unique beta determinants 380 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 7.178574 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.528253 s ] [ CPU TIME: 13911.896877 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 7.178574 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.529384 s ] [ CPU TIME: 13911.967304 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 7.178574 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.530687 s ] [ CPU TIME: 13912.047849 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 7.178574 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.531445 s ] [ CPU TIME: 13912.094637 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.178791 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.531809 s ] [ CPU TIME: 13912.117524 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3361519426107407E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -228.8146924007 0.021610 0.161E-01 + 2 -228.8440666892 0.027317 0.867E-03 + 3 -228.8443010615 0.026769 0.689E-04 + 4 -228.8443398111 0.027206 0.246E-05 + 5 -228.8443418314 0.027207 0.897E-07 + 6 -228.8443419307 0.027195 0.227E-08 + 7 -228.8443419336 0.027194 0.703E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.176064 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.827187 s ] [ CPU TIME: 13931.670002 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.176064 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.827577 s ] [ CPU TIME: 13931.697707 s ] <<<<< .. + +* Energy of state 1 -228.8443419335617 +* S^2 of state 1 0.2719411330906853E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.176212 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.919414 s ] [ CPU TIME: 13936.758531 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 7.176212 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.919806 s ] [ CPU TIME: 13936.786390 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 48 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.8443419335617 + +.. >>>>> [ RES MEM : 7.176212 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.932411 s ] [ CPU TIME: 13937.662735 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 7.176212 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.932795 s ] [ CPU TIME: 13937.689972 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 48 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4772824645042419E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.6298745497 0.482E-03 3.5536168053 0.2368609600 33.9768 + 7 -229.6296501158 0.157E-03 3.5527355107 0.2367779405 36.1545 + 8 -229.6295340913 0.196E-03 3.5521944343 0.2367474463 38.3072 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.178410 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.907233 s ] [ CPU TIME: 16563.204459 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 7.178410 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.907627 s ] [ CPU TIME: 16563.229661 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 48 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1778129812279637 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.84434193 +# PT2 -0.78519216 0.00019566 +# rPT2 -0.63488480 0.00015821 +# +# E+PT2 -229.62953409 0.00019566 +# E+rPT2 -229.47922674 0.00015821 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 2.719411330906853E-002 + E = -228.844341933562 + Variance = 3.55219443432651 + PT norm = 0.486567000874336 + PT2 = -0.785192157702301 + rPT2 = -0.634884802087991 + E+PT2 = -229.629534091264 +/- 1.956631968156826E-004 + E+rPT2 = -229.479226735650 +/- 1.582078842327492E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.496705147323 + Vee = 239.149854461192 + Vecp = 0.000000000000000E+000 + T = 228.394278973781 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6571 -229.69319380 + -0.6737 -229.70218367 + -0.6865 -229.70453811 + -0.6962 -229.70556698 + -0.7038 -229.70521977 + -0.7100 -229.70731865 + -0.7149 -229.71521386 + =========== =================== + +* Number of unique alpha determinants 652 +* Number of unique beta determinants 652 + +.. >>>>> [ RES MEM : 7.178486 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.972216 s ] [ CPU TIME: 16567.380537 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6146360188722610E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -228.8443613537 0.027276 0.186E-01 + 2 -228.8821333455 0.035948 0.153E-02 + 3 -228.8825428165 0.035253 0.504E-04 + 4 -228.8825877663 0.035859 0.116E-05 + 5 -228.8825890937 0.035878 0.247E-07 + 6 -228.8825891243 0.035880 0.783E-09 + 7 -228.8825891253 0.035880 0.169E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.180176 GB ] [ VIRT MEM : 12.840961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 280.016270 s ] [ CPU TIME: 16570.485164 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.180176 GB ] [ VIRT MEM : 12.840961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 280.016672 s ] [ CPU TIME: 16570.514698 s ] <<<<< .. + +* Energy of state 1 -228.8825891253462 +* S^2 of state 1 0.3588048486572235E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.180767 GB ] [ VIRT MEM : 12.844872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 280.303697 s ] [ CPU TIME: 16588.177165 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 7.180767 GB ] [ VIRT MEM : 12.844872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 280.304061 s ] [ CPU TIME: 16588.204682 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.8825891253462 + +.. >>>>> [ RES MEM : 7.180767 GB ] [ VIRT MEM : 12.844872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 280.315417 s ] [ CPU TIME: 16589.015800 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 7.180767 GB ] [ VIRT MEM : 12.844872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 280.315777 s ] [ CPU TIME: 16589.042733 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7265425920486450E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.6139395447 0.933E-03 3.4376647675 0.2089342521 57.9064 + 11 -229.6138307559 0.301E-03 3.4374606810 0.2088881939 60.3393 + 12 -229.6139350174 0.294E-03 3.4380097224 0.2089063822 62.7034 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.221203 GB ] [ VIRT MEM : 12.882832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.056467 s ] [ CPU TIME: 20939.041775 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 7.221203 GB ] [ VIRT MEM : 12.882832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.056860 s ] [ CPU TIME: 20939.066347 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2249182624835175 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.88258913 +# PT2 -0.73134589 0.00029404 +# rPT2 -0.60496487 0.00024323 +# +# E+PT2 -229.61393502 0.00029404 +# E+rPT2 -229.48755400 0.00024323 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 3.588048486572235E-002 + E = -228.882589125346 + Variance = 3.43800972241319 + PT norm = 0.457062777087493 + PT2 = -0.731345892075437 + rPT2 = -0.604964869773589 + E+PT2 = -229.613935017422 +/- 2.940397099954156E-004 + E+rPT2 = -229.487553995120 +/- 2.432278581080649E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.443507284043 + Vee = 239.054070283624 + Vecp = 0.000000000000000E+000 + T = 228.398618096283 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6349 -229.65592668 + -0.6571 -229.67040538 + -0.6737 -229.68089559 + -0.6865 -229.68655855 + -0.6962 -229.69001637 + -0.7038 -229.69181075 + -0.7100 -229.69447762 + =========== =================== + +* Number of unique alpha determinants 1132 +* Number of unique beta determinants 1132 + +.. >>>>> [ RES MEM : 7.221912 GB ] [ VIRT MEM : 12.882832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.129420 s ] [ CPU TIME: 20943.726641 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1147441938519478E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -228.8826096300 0.035904 0.206E-01 + 2 -228.9297233349 0.040725 0.137E-02 + 3 -228.9301534948 0.039502 0.466E-04 + 4 -228.9302014206 0.040017 0.109E-05 + 5 -228.9302028381 0.040065 0.527E-07 + 6 -228.9302028981 0.040066 0.281E-08 + 7 -228.9302029013 0.040068 0.109E-09 + 8 -228.9302029015 0.040068 0.350E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.230545 GB ] [ VIRT MEM : 12.887432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.224078 s ] [ CPU TIME: 20950.418658 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.229179 GB ] [ VIRT MEM : 12.885132 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.224730 s ] [ CPU TIME: 20950.465454 s ] <<<<< .. + +* Energy of state 1 -228.9302029014700 +* S^2 of state 1 0.4006824320640677E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.230000 GB ] [ VIRT MEM : 12.889042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.443919 s ] [ CPU TIME: 20960.056917 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 7.230000 GB ] [ VIRT MEM : 12.889042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.444331 s ] [ CPU TIME: 20960.086309 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 78 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.9302029014700 + +.. >>>>> [ RES MEM : 7.232643 GB ] [ VIRT MEM : 12.889042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.455629 s ] [ CPU TIME: 20960.884613 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 7.232643 GB ] [ VIRT MEM : 12.889042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.456026 s ] [ CPU TIME: 20960.913107 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 78 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1225058376789093 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.6004865666 0.818E-03 3.2937046606 0.1802555095 113.3398 + 19 -229.5999911782 0.218E-03 3.2938927006 0.1800684300 118.5234 + 20 -229.6000027139 0.193E-03 3.2940619672 0.1800660470 120.7584 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.335850 GB ] [ VIRT MEM : 12.984638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 464.257543 s ] [ CPU TIME: 29607.765384 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 7.335850 GB ] [ VIRT MEM : 12.984638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 464.257971 s ] [ CPU TIME: 29607.796368 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 78 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2822170630307124 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.93020290 +# PT2 -0.66979981 0.00019259 +# rPT2 -0.56759519 0.00016320 +# +# E+PT2 -229.60000271 0.00019259 +# E+rPT2 -229.49779809 0.00016320 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.006824320640677E-002 + E = -228.930202901470 + Variance = 3.29406196722473 + PT norm = 0.424341898740810 + PT2 = -0.669799812444282 + rPT2 = -0.567595190228350 + E+PT2 = -229.600002713914 +/- 1.925896907794965E-004 + E+rPT2 = -229.497798091698 +/- 1.632024675777298E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.450756325153 + Vee = 238.975155893695 + Vecp = 0.000000000000000E+000 + T = 228.437167751199 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6050 -229.65339215 + -0.6349 -229.65442689 + -0.6571 -229.66181096 + -0.6737 -229.66911806 + -0.6865 -229.67415788 + -0.6962 -229.67771811 + -0.7038 -229.68003178 + =========== =================== + +* Number of unique alpha determinants 1890 +* Number of unique beta determinants 1890 + +.. >>>>> [ RES MEM : 7.337349 GB ] [ VIRT MEM : 12.984638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 464.341815 s ] [ CPU TIME: 29613.679458 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2131707593798637E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -228.9302179946 0.040073 0.231E-01 + 2 -228.9880958434 0.044064 0.147E-02 + 3 -228.9886661238 0.042706 0.540E-04 + 4 -228.9887260113 0.043166 0.133E-05 + 5 -228.9887279128 0.043201 0.892E-07 + 6 -228.9887280039 0.043199 0.259E-08 + 7 -228.9887280079 0.043200 0.826E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.348358 GB ] [ VIRT MEM : 12.996117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 464.522232 s ] [ CPU TIME: 29626.508087 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.344681 GB ] [ VIRT MEM : 12.989227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 464.523166 s ] [ CPU TIME: 29626.577150 s ] <<<<< .. + +* Energy of state 1 -228.9887280079046 +* S^2 of state 1 0.4320034332008447E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.343170 GB ] [ VIRT MEM : 12.986511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 464.907588 s ] [ CPU TIME: 29642.332836 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 7.343170 GB ] [ VIRT MEM : 12.986511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 464.908006 s ] [ CPU TIME: 29642.363428 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 93 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -228.9887280079046 + +.. >>>>> [ RES MEM : 7.340740 GB ] [ VIRT MEM : 12.985870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 464.919756 s ] [ CPU TIME: 29643.206083 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 7.340740 GB ] [ VIRT MEM : 12.985870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 464.920163 s ] [ CPU TIME: 29643.235670 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 93 +* pt2_n_tasks_max 2 +* Number of tasks 10663 +* Number of fragmented tasks 423 +* Number of threads for PT2 72 +* Memory (Gb) 0.2222453236579895 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.5877271831 0.346E-03 3.1035268997 0.1496875429 109.2542 + 11 -229.5882895688 0.650E-03 3.1102003601 0.1497290705 120.6646 + 12 -229.5883173705 0.592E-03 3.1103743259 0.1497284693 126.1140 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.530361 GB ] [ VIRT MEM : 13.148590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 593.775586 s ] [ CPU TIME: 38879.600100 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 7.530361 GB ] [ VIRT MEM : 13.148590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 593.776004 s ] [ CPU TIME: 38879.630356 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 93 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3507129951209036 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.98872801 +# PT2 -0.59958936 0.00059226 +# rPT2 -0.52150519 0.00051513 +# +# E+PT2 -229.58831737 0.00059226 +# E+rPT2 -229.51023320 0.00051513 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.320034332008447E-002 + E = -228.988728007905 + Variance = 3.11037432589169 + PT norm = 0.386947631164073 + PT2 = -0.599589362550572 + rPT2 = -0.521505188903139 + E+PT2 = -229.588317370455 +/- 5.922628782383664E-004 + E+rPT2 = -229.510233196808 +/- 5.151328283779632E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.438283821398 + Vee = 238.870530311430 + Vecp = 0.000000000000000E+000 + T = 228.470795723274 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5676 -229.65093555 + -0.6050 -229.65193402 + -0.6349 -229.65286437 + -0.6571 -229.65715048 + -0.6737 -229.66204681 + -0.6865 -229.66590749 + -0.6962 -229.66888959 + =========== =================== + +* Number of unique alpha determinants 3254 +* Number of unique beta determinants 3254 + +.. >>>>> [ RES MEM : 7.532146 GB ] [ VIRT MEM : 13.148590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 593.903906 s ] [ CPU TIME: 38888.668120 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4039027914404869E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -228.9887481075 0.043228 0.242E-01 + 2 -229.0567230661 0.046234 0.144E-02 + 3 -229.0573868779 0.044660 0.549E-04 + 4 -229.0574553148 0.045006 0.145E-05 + 5 -229.0574575714 0.045024 0.102E-06 + 6 -229.0574576980 0.045020 0.404E-08 + 7 -229.0574577042 0.045020 0.129E-09 + 8 -229.0574577044 0.045021 0.346E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.552086 GB ] [ VIRT MEM : 13.171741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 594.421470 s ] [ CPU TIME: 38925.827718 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.543877 GB ] [ VIRT MEM : 13.157871 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 594.423064 s ] [ CPU TIME: 38925.942854 s ] <<<<< .. + +* Energy of state 1 -229.0574577044109 +* S^2 of state 1 0.4502066220169997E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.536774 GB ] [ VIRT MEM : 13.148590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 594.988497 s ] [ CPU TIME: 38948.323506 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 7.536774 GB ] [ VIRT MEM : 13.148590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 594.988950 s ] [ CPU TIME: 38948.356224 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -229.0574577044109 + +.. >>>>> [ RES MEM : 7.542015 GB ] [ VIRT MEM : 13.153496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.005423 s ] [ CPU TIME: 38949.522499 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 7.542015 GB ] [ VIRT MEM : 13.153496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.005864 s ] [ CPU TIME: 38949.554169 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21764 +* Number of fragmented tasks 642 +* Number of threads for PT2 72 +* Memory (Gb) 0.4216868340969085 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.5801315790 0.118E-02 2.8799304205 0.1201953915 155.7210 + 12 -229.5793854936 0.711E-03 2.8760386916 0.1200116548 174.7319 + 13 -229.5790718189 0.728E-03 2.8748140324 0.1199389828 176.7356 + 14 -229.5789858367 0.678E-03 2.8747797171 0.1199092410 194.1948 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.869297 GB ] [ VIRT MEM : 13.428200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 800.642820 s ] [ CPU TIME: 53694.793769 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 7.869297 GB ] [ VIRT MEM : 13.428200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 800.643281 s ] [ CPU TIME: 53694.826670 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4292868336721070 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.05745770 +# PT2 -0.52175090 0.00059766 +# rPT2 -0.46586569 0.00053364 +# +# E+PT2 -229.57920860 0.00059766 +# E+rPT2 -229.52332339 0.00053364 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 4.502066220169997E-002 + E = -229.057457704411 + Variance = 2.87551359795070 + PT norm = 0.346352306519697 + PT2 = -0.521750895994971 + rPT2 = -0.465865685521243 + E+PT2 = -229.579208600406 +/- 5.976572586941130E-004 + E+rPT2 = -229.523323389932 +/- 5.336416490427330E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.412225981255 + Vee = 238.744843774530 + Vecp = 0.000000000000000E+000 + T = 228.501694723525 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5215 -229.63292666 + -0.5676 -229.64022876 + -0.6050 -229.64383229 + -0.6349 -229.64610015 + -0.6571 -229.64965557 + -0.6737 -229.65351435 + -0.6865 -229.65672898 + =========== =================== + +* Number of unique alpha determinants 5715 +* Number of unique beta determinants 5715 + +.. >>>>> [ RES MEM : 7.874180 GB ] [ VIRT MEM : 13.428200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 800.908537 s ] [ CPU TIME: 53713.726830 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7746146619319916E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.0574634671 0.045016 0.236E-01 + 2 -229.1337760175 0.042885 0.143E-02 + 3 -229.1345336446 0.041133 0.498E-04 + 4 -229.1346065423 0.041245 0.145E-05 + 5 -229.1346091910 0.041225 0.140E-06 + 6 -229.1346093751 0.041216 0.440E-08 + 7 -229.1346093828 0.041218 0.141E-09 + 8 -229.1346093831 0.041219 0.534E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.908154 GB ] [ VIRT MEM : 13.474598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 802.543342 s ] [ CPU TIME: 53831.135077 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.891800 GB ] [ VIRT MEM : 13.446758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 802.546140 s ] [ CPU TIME: 53831.336344 s ] <<<<< .. + +* Energy of state 1 -229.1346093830611 +* S^2 of state 1 0.4121878568820496E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.878521 GB ] [ VIRT MEM : 13.428989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 803.442468 s ] [ CPU TIME: 53865.258411 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 7.878521 GB ] [ VIRT MEM : 13.428989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 803.442959 s ] [ CPU TIME: 53865.294320 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -229.1346093830611 + +.. >>>>> [ RES MEM : 7.887421 GB ] [ VIRT MEM : 13.438778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 803.464936 s ] [ CPU TIME: 53866.871432 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 7.887421 GB ] [ VIRT MEM : 13.438778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 803.465435 s ] [ CPU TIME: 53866.907485 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 57570 +* Number of fragmented tasks 13742 +* Number of threads for PT2 72 +* Memory (Gb) 0.8205694377422332 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.5736509033 0.117E-02 2.5942232657 0.0922427871 188.3943 + 8 -229.5744877822 0.881E-03 2.5982656228 0.0924378430 250.5658 + 13 -229.5751438084 0.742E-03 2.6033593316 0.0925766335 252.7338 + 15 -229.5756685711 0.739E-03 2.6059074808 0.0926852746 257.2402 + 17 -229.5755271835 0.640E-03 2.6066158030 0.0926251293 264.1146 + 18 -229.5754286205 0.611E-03 2.6062249661 0.0926004903 290.9941 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.517731 GB ] [ VIRT MEM : 13.979168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1094.664492 s ] [ CPU TIME: 74753.658514 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 8.517731 GB ] [ VIRT MEM : 13.979168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1094.664985 s ] [ CPU TIME: 74753.693909 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5145085579155880 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.13460938 +# PT2 -0.44081924 0.00061097 +# rPT2 -0.40345876 0.00055919 +# +# E+PT2 -229.57542862 0.00061097 +# E+rPT2 -229.53806814 0.00055919 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 4.121878568820496E-002 + E = -229.134609383061 + Variance = 2.60622496605096 + PT norm = 0.304303286783970 + PT2 = -0.440819237439372 + rPT2 = -0.403458758561566 + E+PT2 = -229.575428620500 +/- 6.109675235539609E-004 + E+rPT2 = -229.538068141623 +/- 5.591865727239683E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.513550298063 + Vee = 238.675627876508 + Vecp = 0.000000000000000E+000 + T = 228.595083259706 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4659 -229.63339248 + -0.5215 -229.63319694 + -0.5676 -229.63674763 + -0.6050 -229.63948629 + -0.6349 -229.64153948 + -0.6571 -229.64428751 + -0.6737 -229.64724168 + =========== =================== + +* Number of unique alpha determinants 10388 +* Number of unique beta determinants 10388 + +.. >>>>> [ RES MEM : 8.529392 GB ] [ VIRT MEM : 13.979168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1095.510291 s ] [ CPU TIME: 74814.309535 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1506011076271534 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.1346105003 0.041220 0.219E-01 + 2 -229.2156091780 0.033736 0.122E-02 + 3 -229.2163714648 0.032337 0.460E-04 + 4 -229.2164466060 0.032338 0.125E-05 + 5 -229.2164489272 0.032310 0.810E-07 + 6 -229.2164490552 0.032298 0.281E-08 + 7 -229.2164490608 0.032297 0.113E-09 + 8 -229.2164490610 0.032296 0.343E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.587399 GB ] [ VIRT MEM : 14.078213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1101.748965 s ] [ CPU TIME: 75262.376488 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.554440 GB ] [ VIRT MEM : 14.022541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1101.753682 s ] [ CPU TIME: 75262.715934 s ] <<<<< .. + +* Energy of state 1 -229.2164490610376 +* S^2 of state 1 0.3229645953928041E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.524532 GB ] [ VIRT MEM : 13.987297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1103.353078 s ] [ CPU TIME: 75315.391962 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 8.524532 GB ] [ VIRT MEM : 13.987297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1103.353692 s ] [ CPU TIME: 75315.436443 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -229.2164490610376 + +.. >>>>> [ RES MEM : 8.545830 GB ] [ VIRT MEM : 14.007812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1103.394627 s ] [ CPU TIME: 75318.375663 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 8.545830 GB ] [ VIRT MEM : 14.007812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1103.395217 s ] [ CPU TIME: 75318.418221 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 137760 +* Number of fragmented tasks 23753 +* Number of threads for PT2 72 +* Memory (Gb) 1.618334645032883 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.5757301060 0.152E-02 2.2854350325 0.0687300218 243.4378 + 5 -229.5761312929 0.162E-02 2.2799406402 0.0689437483 306.0918 + 8 -229.5748781441 0.810E-03 2.2775854596 0.0685146877 321.6185 + 9 -229.5747607994 0.722E-03 2.2781526501 0.0684593920 366.9248 + 15 -229.5751598849 0.388E-03 2.2835132782 0.0684665001 404.9909 + 18 -229.5748156495 0.453E-03 2.2809013567 0.0684101910 413.8271 + 19 -229.5748308171 0.429E-03 2.2814064942 0.0684069921 444.7846 + 22 -229.5748804809 0.415E-03 2.2808836350 0.0684377465 446.6538 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.250484 GB ] [ VIRT MEM : 14.533638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1555.551616 s ] [ CPU TIME: 107746.246850 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 9.250484 GB ] [ VIRT MEM : 14.533638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1555.552196 s ] [ CPU TIME: 107746.288504 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6029371644514927 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.21644906 +# PT2 -0.35843142 0.00041494 +# rPT2 -0.33547244 0.00038836 +# +# E+PT2 -229.57488048 0.00041494 +# E+rPT2 -229.55192150 0.00038836 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 3.229645953928041E-002 + E = -229.216449061038 + Variance = 2.28088363504579 + PT norm = 0.261606090290574 + PT2 = -0.358431419814029 + rPT2 = -0.335472441886163 + E+PT2 = -229.574880480852 +/- 4.149406770776200E-004 + E+rPT2 = -229.551921502924 +/- 3.883620533304564E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.697735335757 + Vee = 238.644374706380 + Vecp = 0.000000000000000E+000 + T = 228.728681789551 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4035 -229.62027968 + -0.4659 -229.62575766 + -0.5215 -229.62799099 + -0.5676 -229.63113184 + -0.6050 -229.63370907 + -0.6349 -229.63574334 + -0.6571 -229.63808845 + =========== =================== + +* Number of unique beta determinants 19652 +* Number of unique alpha determinants 19652 + +.. >>>>> [ RES MEM : 9.216206 GB ] [ VIRT MEM : 14.490246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1559.112413 s ] [ CPU TIME: 108001.357516 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2965501733124256 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2164494612 0.032296 0.185E-01 + 2 -229.2954551152 0.023323 0.987E-03 + 3 -229.2961532971 0.022440 0.383E-04 + 4 -229.2962252553 0.022399 0.909E-06 + 5 -229.2962272172 0.022372 0.538E-07 + 6 -229.2962273129 0.022363 0.218E-08 + 7 -229.2962273175 0.022362 0.911E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.350574 GB ] [ VIRT MEM : 14.678490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1582.332265 s ] [ CPU TIME: 109659.825478 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.292019 GB ] [ VIRT MEM : 14.567642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1582.340550 s ] [ CPU TIME: 109660.421318 s ] <<<<< .. + +* Energy of state 1 -229.2962273175208 +* S^2 of state 1 0.2236196299137863E-01 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.221577 GB ] [ VIRT MEM : 14.493908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1585.447459 s ] [ CPU TIME: 109743.147027 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 9.221577 GB ] [ VIRT MEM : 14.493908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1585.448250 s ] [ CPU TIME: 109743.203615 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -229.2962273175208 + +.. >>>>> [ RES MEM : 9.229259 GB ] [ VIRT MEM : 14.501499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1585.521928 s ] [ CPU TIME: 109748.495328 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 9.229259 GB ] [ VIRT MEM : 14.501499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1585.522713 s ] [ CPU TIME: 109748.552122 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 304153 +* Number of fragmented tasks 38477 +* Number of threads for PT2 72 +* Memory (Gb) 3.213865059614181 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.5817498256 0.171E-02 1.9575960329 0.0496941997 319.6105 + 6 -229.5808534592 0.130E-02 1.9622482991 0.0495043369 320.6136 + 7 -229.5811806742 0.114E-02 1.9607913227 0.0496141536 463.9076 + 11 -229.5795657955 0.117E-02 1.9432381930 0.0494121322 577.4644 + 13 -229.5789435298 0.939E-03 1.9378101907 0.0492877691 617.3916 + 18 -229.5790708229 0.743E-03 1.9379939493 0.0492851483 641.4781 + 19 -229.5791022689 0.703E-03 1.9388722816 0.0492743209 664.0366 + 20 -229.5790666215 0.722E-03 1.9375075872 0.0492960819 782.6484 + 24 -229.5794698199 0.729E-03 1.9405921127 0.0493593476 787.5135 + 26 -229.5796121054 0.684E-03 1.9419186698 0.0493803461 872.3316 + 29 -229.5794666509 0.611E-03 1.9420619761 0.0493254299 913.8495 + 31 -229.5793945674 0.573E-03 1.9426652865 0.0492901027 941.7347 + 34 -229.5793006689 0.547E-03 1.9409983670 0.0492834272 967.8339 + 35 -229.5794135440 0.543E-03 1.9417082203 0.0493002031 1083.8196 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.956238 GB ] [ VIRT MEM : 15.864441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2714.141707 s ] [ CPU TIME: 190708.232255 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 10.956238 GB ] [ VIRT MEM : 15.864441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2714.142454 s ] [ CPU TIME: 190708.286238 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6858361182865793 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.29622732 +# PT2 -0.28320079 0.00050433 +# rPT2 -0.26989316 0.00048063 +# +# E+PT2 -229.57942811 0.00050433 +# E+rPT2 -229.56612048 0.00048063 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 2.236196299137863E-002 + E = -229.296227317521 + Variance = 1.94122010448963 + PT norm = 0.222051815167703 + PT2 = -0.283200788291294 + rPT2 = -0.269893163740461 + E+PT2 = -229.579428105812 +/- 5.043270262421964E-004 + E+rPT2 = -229.566120481261 +/- 4.806286645371920E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -857.888027075605 + Vee = 238.623285700437 + Vecp = 0.000000000000000E+000 + T = 228.860284278859 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3355 -229.62455673 + -0.4035 -229.62265052 + -0.4659 -229.62477461 + -0.5215 -229.62629186 + -0.5676 -229.62851329 + -0.6050 -229.63051221 + -0.6349 -229.63218952 + =========== =================== + +* Number of unique beta determinants 38145 +* Number of unique alpha determinants 38146 + +.. >>>>> [ RES MEM : 10.990963 GB ] [ VIRT MEM : 15.899128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2729.207649 s ] [ CPU TIME: 191788.514188 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5883113853633404 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2962284474 0.022362 0.138E-01 + 2 -229.3658711950 0.013028 0.662E-03 + 3 -229.3664080800 0.012607 0.319E-04 + 4 -229.3664706485 0.012580 0.801E-06 + 5 -229.3664724401 0.012565 0.461E-07 + 6 -229.3664725298 0.012561 0.206E-08 + 7 -229.3664725342 0.012560 0.958E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.241829 GB ] [ VIRT MEM : 16.273632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2833.898844 s ] [ CPU TIME: 199267.432160 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.978271 GB ] [ VIRT MEM : 15.905945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2833.955062 s ] [ CPU TIME: 199271.470202 s ] <<<<< .. + +* Energy of state 1 -229.3664725342349 +* S^2 of state 1 0.1255988999986750E-01 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.912659 GB ] [ VIRT MEM : 15.834633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2839.619104 s ] [ CPU TIME: 199382.504092 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 10.912659 GB ] [ VIRT MEM : 15.834633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2839.620316 s ] [ CPU TIME: 199382.591482 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -229.3664725342349 + +.. >>>>> [ RES MEM : 10.944347 GB ] [ VIRT MEM : 15.863922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2839.769625 s ] [ CPU TIME: 199393.314287 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 10.944347 GB ] [ VIRT MEM : 15.863922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2839.770797 s ] [ CPU TIME: 199393.398983 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 624644 +* Number of fragmented tasks 57014 +* Number of threads for PT2 72 +* Memory (Gb) 6.404925888776779 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.5863687833 0.962E-03 1.6235233488 0.0352393476 604.1834 + 5 -229.5870924094 0.105E-02 1.6270228174 0.0353889524 687.3846 + 8 -229.5858722457 0.727E-03 1.6103926106 0.0352929132 727.4276 + 9 -229.5855328391 0.728E-03 1.6073168320 0.0352564861 732.8892 + 11 -229.5847123971 0.902E-03 1.5993516020 0.0351519307 744.3306 + 12 -229.5845395127 0.840E-03 1.5975831056 0.0351246648 802.9155 + 13 -229.5845342720 0.771E-03 1.5985895657 0.0350932235 986.9039 + 14 -229.5847359389 0.742E-03 1.6032199702 0.0351161428 994.9604 + 15 -229.5852144953 0.741E-03 1.6060889148 0.0352301685 1052.5285 + 18 -229.5853668117 0.699E-03 1.6063622273 0.0352587308 1169.6604 + 21 -229.5850229282 0.719E-03 1.6022811234 0.0352195235 1174.0334 + 22 -229.5850646761 0.686E-03 1.6018986049 0.0352390430 1246.3013 + 24 -229.5848530501 0.663E-03 1.5998288772 0.0352073050 1285.0994 + 25 -229.5849119896 0.638E-03 1.6002369385 0.0352230047 1336.2094 + 27 -229.5844058485 0.692E-03 1.5966569318 0.0351415148 1381.1015 + 28 -229.5843619799 0.668E-03 1.5961031532 0.0351354794 1483.6964 + 30 -229.5844291441 0.627E-03 1.5955318687 0.0351692149 1531.8724 + 32 -229.5841848539 0.638E-03 1.5930116672 0.0351407016 1565.7714 + 34 -229.5840581204 0.606E-03 1.5920681195 0.0351250237 1701.6534 + 35 -229.5840406952 0.589E-03 1.5917006025 0.0351275458 1716.9974 + 37 -229.5842863583 0.585E-03 1.5942868976 0.0351516884 1956.3094 + 40 -229.5844124685 0.576E-03 1.5949839619 0.0351749247 2009.0714 + 42 -229.5842880598 0.591E-03 1.5950033314 0.0351482099 2026.7284 + 44 -229.5845754427 0.643E-03 1.5972450075 0.0351982137 2617.2915 + 65 -229.5842594601 0.551E-03 1.5933244994 0.0351818905 2690.0504 + 68 -229.5840807913 0.539E-03 1.5911808813 0.0351701733 2760.7024 + 74 -229.5840502651 0.487E-03 1.5912467049 0.0351588790 2786.2094 + 76 -229.5839905172 0.476E-03 1.5907630451 0.0351505644 2848.2451 + 77 -229.5839957284 0.469E-03 1.5907013623 0.0351528255 2870.6819 + 79 -229.5840800435 0.462E-03 1.5914015526 0.0351608984 2881.2154 + 80 -229.5841319821 0.459E-03 1.5920607662 0.0351628875 3047.6364 + 85 -229.5842979941 0.460E-03 1.5941312645 0.0351732343 3419.2364 + 103 -229.5840759472 0.403E-03 1.5918902489 0.0351399378 3453.0724 + 104 -229.5840563983 0.390E-03 1.5918910873 0.0351342145 3470.3707 + 105 -229.5840726084 0.386E-03 1.5918303925 0.0351395917 3555.6647 + 109 -229.5840625582 0.376E-03 1.5916436381 0.0351426449 3615.5864 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.148438 GB ] [ VIRT MEM : 19.338089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6457.314795 s ] [ CPU TIME: 458922.576112 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 15.148438 GB ] [ VIRT MEM : 19.338089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6457.315960 s ] [ CPU TIME: 458922.659188 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7582947724963015 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.36647253 +# PT2 -0.21758105 0.00036881 +# rPT2 -0.21019417 0.00035629 +# +# E+PT2 -229.58405359 0.00036881 +# E+rPT2 -229.57666670 0.00035629 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 1.255988999986750E-002 + E = -229.366472534235 + Variance = 1.59131432773451 + PT norm = 0.187465032594068 + PT2 = -0.217581053590439 + rPT2 = -0.210194170747426 + E+PT2 = -229.584053587825 +/- 3.688133046115050E-004 + E+rPT2 = -229.576666704982 +/- 3.562920826247883E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.110741724281 + Vee = 238.639176098405 + Vecp = 0.000000000000000E+000 + T = 228.996863312852 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2699 -229.61379890 + -0.3355 -229.61868439 + -0.4035 -229.61963759 + -0.4659 -229.62165290 + -0.5215 -229.62320356 + -0.5676 -229.62511289 + -0.6050 -229.62684924 + =========== =================== + +* Number of unique beta determinants 78791 +* Number of unique alpha determinants 78799 + +.. >>>>> [ RES MEM : 15.243458 GB ] [ VIRT MEM : 19.425385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6521.261759 s ] [ CPU TIME: 463453.259983 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.186592906713486 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.3664725427 0.012560 0.866E-02 + 2 -229.4176834568 0.005355 0.329E-03 + 3 -229.4179995560 0.005219 0.225E-04 + 4 -229.4180409051 0.005205 0.612E-06 + 5 -229.4180422173 0.005202 0.344E-07 + 6 -229.4180422875 0.005200 0.139E-08 + 7 -229.4180422910 0.005200 0.619E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.699306 GB ] [ VIRT MEM : 20.128510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6977.177672 s ] [ CPU TIME: 495647.139266 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.172047 GB ] [ VIRT MEM : 19.394611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6977.244850 s ] [ CPU TIME: 495651.964424 s ] <<<<< .. + +* Energy of state 1 -229.4180422910189 +* S^2 of state 1 0.5199790442427864E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.056545 GB ] [ VIRT MEM : 19.274471 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6988.331372 s ] [ CPU TIME: 495836.453523 s ] <<<<< .. + +* Number of generators 655360 + +.. >>>>> [ RES MEM : 15.056545 GB ] [ VIRT MEM : 19.274471 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6988.333278 s ] [ CPU TIME: 495836.590705 s ] <<<<< .. + +* Number of selectors 655360 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -229.4180422910189 + +.. >>>>> [ RES MEM : 15.192730 GB ] [ VIRT MEM : 19.412666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6988.653223 s ] [ CPU TIME: 495859.568862 s ] <<<<< .. + +* Number of generators 655360 + +.. >>>>> [ RES MEM : 15.192730 GB ] [ VIRT MEM : 19.412666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6988.655096 s ] [ CPU TIME: 495859.704690 s ] <<<<< .. + +* Number of selectors 655360 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 1343148 +* Number of fragmented tasks 74550 +* Number of threads for PT2 72 +* Memory (Gb) 12.78708432316780 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.5911391405 0.352E-02 1.3259599730 0.0267117622 718.3745 + 4 -229.5904041322 0.250E-02 1.3214365296 0.0265361959 876.0304 + 5 -229.5893350114 0.223E-02 1.3221963452 0.0262833695 1040.7933 + 7 -229.5892801670 0.162E-02 1.3155499897 0.0263401651 1106.1475 + 8 -229.5898283628 0.152E-02 1.3177280899 0.0264447205 1189.7755 + 9 -229.5905723137 0.154E-02 1.3224141711 0.0266005887 1323.5474 + 11 -229.5900541327 0.131E-02 1.3109769426 0.0266638658 1695.7464 + 14 -229.5895984691 0.109E-02 1.3152758361 0.0264958167 2079.6443 + 17 -229.5896887402 0.102E-02 1.3133560247 0.0265733383 2143.4174 + 18 -229.5894199022 0.100E-02 1.3104006228 0.0265351699 2322.7305 + 23 -229.5886458772 0.899E-03 1.3052093390 0.0264062254 2445.3834 + 24 -229.5885610618 0.865E-03 1.3044765563 0.0263898628 2832.4493 + 31 -229.5875704708 0.678E-03 1.2950913292 0.0262476811 2835.8124 + 32 -229.5877860724 0.691E-03 1.2970801974 0.0262640045 3416.1454 + 42 -229.5881104681 0.614E-03 1.3002986455 0.0262706514 3564.5278 + 45 -229.5881635027 0.607E-03 1.3010047611 0.0262816663 3675.9794 + 46 -229.5879797065 0.622E-03 1.2996768934 0.0262547056 3681.1074 + 47 -229.5880142576 0.609E-03 1.3004474090 0.0262484069 4381.1304 + 55 -229.5878979663 0.534E-03 1.2978512099 0.0262673995 4525.6825 + 63 -229.5879434165 0.492E-03 1.2981916010 0.0262834112 4551.7414 + 67 -229.5878284436 0.479E-03 1.2966840197 0.0262705975 4938.5533 + 71 -229.5877364412 0.464E-03 1.2954727518 0.0262664450 5248.3512 + 77 -229.5877157390 0.440E-03 1.2940334310 0.0262755852 5413.7204 + 84 -229.5878893490 0.452E-03 1.2958560726 0.0262887864 5524.4524 + 85 -229.5879269573 0.448E-03 1.2964369402 0.0262885960 5560.1854 + 86 -229.5879476586 0.443E-03 1.2964664346 0.0262924603 5675.7395 + 89 -229.5881416068 0.444E-03 1.2980913233 0.0263211146 5712.5651 + 90 -229.5881019030 0.441E-03 1.2975568214 0.0263213039 5889.7753 + 91 -229.5880560822 0.439E-03 1.2971465121 0.0263150259 6406.0664 + 104 -229.5881978946 0.416E-03 1.2982242496 0.0263337464 6476.3163 + 105 -229.5881728082 0.413E-03 1.2979007077 0.0263319100 6562.1264 + 107 -229.5882151380 0.409E-03 1.2981820491 0.0263381093 6803.9273 + 114 -229.5880928071 0.387E-03 1.2971901320 0.0263191196 6857.4754 + 117 -229.5881431960 0.387E-03 1.2976283855 0.0263255955 7060.2554 + 118 -229.5881964597 0.387E-03 1.2984511322 0.0263283711 7102.4753 + 120 -229.5881732304 0.377E-03 1.2986205040 0.0263244109 7335.5316 + 125 -229.5881895938 0.363E-03 1.2988205759 0.0263289679 7388.8287 + 126 -229.5882205446 0.361E-03 1.2992127605 0.0263301361 7457.0353 + 127 -229.5882870189 0.365E-03 1.2997241459 0.0263398482 7514.4185 + 128 -229.5882541141 0.363E-03 1.2993932971 0.0263344083 7524.8183 + 129 -229.5882312330 0.361E-03 1.2990851780 0.0263332602 7562.6224 + 131 -229.5882842398 0.359E-03 1.2996019323 0.0263384791 7593.8803 + 134 -229.5882998691 0.352E-03 1.2997976107 0.0263399376 8237.9405 + 145 -229.5881906290 0.320E-03 1.2985024329 0.0263368665 8446.8824 + 146 -229.5882009416 0.318E-03 1.2987909273 0.0263370427 8451.6659 + 147 -229.5881924655 0.316E-03 1.2988216894 0.0263342059 8728.8115 + 157 -229.5881938530 0.295E-03 1.2988299329 0.0263294971 8783.8550 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.956898 GB ] [ VIRT MEM : 16.436008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15776.911529 s ] [ CPU TIME: 1126394.164396 s ] <<<<< .. + +* Number of generators 655360 + +.. >>>>> [ RES MEM : 12.956898 GB ] [ VIRT MEM : 16.436008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15776.913351 s ] [ CPU TIME: 1126394.295420 s ] <<<<< .. + +* Number of selectors 655360 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8109170347359689 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.41804229 +# PT2 -0.17015156 0.00029520 +# rPT2 -0.16578649 0.00028762 +# +# E+PT2 -229.58819385 0.00029520 +# E+rPT2 -229.58382878 0.00028762 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 5.199790442427864E-003 + E = -229.418042291019 + Variance = 1.29882993285374 + PT norm = 0.162263665373593 + PT2 = -0.170151562006392 + rPT2 = -0.165786487173071 + E+PT2 = -229.588193853025 +/- 2.951966812080424E-004 + E+rPT2 = -229.583828778192 +/- 2.876236939910769E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.261975257877 + Vee = 238.646047037620 + Vecp = 0.000000000000000E+000 + T = 229.089656150449 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2102 -229.61056683 + -0.2699 -229.61223791 + -0.3355 -229.61570494 + -0.4035 -229.61713859 + -0.4659 -229.61901006 + -0.5215 -229.62050688 + -0.5676 -229.62219656 + =========== =================== + +* Number of unique beta determinants 176162 +* Number of unique alpha determinants 176576 + +.. >>>>> [ RES MEM : 13.271797 GB ] [ VIRT MEM : 16.822514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16054.031494 s ] [ CPU TIME: 1145397.340940 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.449485305696726 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.4180424045 0.005200 0.377E-02 + 2 -229.4438322589 0.001271 0.827E-04 + 3 -229.4439436068 0.001242 0.113E-04 + 4 -229.4439593032 0.001238 0.296E-06 + 5 -229.4439599918 0.001242 0.171E-07 + 6 -229.4439600264 0.001242 0.759E-09 + 7 -229.4439600282 0.001242 0.344E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 14.472748 GB ] [ VIRT MEM : 18.429691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18025.522524 s ] [ CPU TIME: 1280517.369092 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.418240 GB ] [ VIRT MEM : 16.963371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18025.647867 s ] [ CPU TIME: 1280523.263512 s ] <<<<< .. + +* Energy of state 1 -229.4439600281549 +* S^2 of state 1 0.1242414480106747E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.187160 GB ] [ VIRT MEM : 16.726044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18047.580409 s ] [ CPU TIME: 1280854.443336 s ] <<<<< .. + +* Number of generators 1310715 + +.. >>>>> [ RES MEM : 13.187160 GB ] [ VIRT MEM : 16.726044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18047.583823 s ] [ CPU TIME: 1280854.688860 s ] <<<<< .. + +* Number of selectors 1310715 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -229.4439600281549 + +.. >>>>> [ RES MEM : 13.537910 GB ] [ VIRT MEM : 17.078594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18048.396658 s ] [ CPU TIME: 1280903.960332 s ] <<<<< .. + +* Number of generators 1310715 + +.. >>>>> [ RES MEM : 13.537910 GB ] [ VIRT MEM : 17.078594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18048.400032 s ] [ CPU TIME: 1280904.202976 s ] <<<<< .. + +* Number of selectors 1310715 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 2526861 +* Number of fragmented tasks 84516 +* Number of threads for PT2 72 +* Memory (Gb) 25.55140105653554 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.5867013869 0.795E-03 1.1008012794 0.0219868511 1437.7045 + 4 -229.5880325111 0.155E-02 1.1235810592 0.0220367281 1714.5073 + 5 -229.5893033515 0.175E-02 1.1453683809 0.0221718461 1934.8843 + 6 -229.5896308705 0.145E-02 1.1443828168 0.0222798653 2034.9634 + 7 -229.5901959868 0.135E-02 1.1499029397 0.0222924558 3233.2043 + 15 -229.5897866518 0.140E-02 1.1340874461 0.0223290387 3444.4823 + 17 -229.5898663764 0.155E-02 1.1311232368 0.0223938770 3680.6174 + 18 -229.5897971900 0.152E-02 1.1292628568 0.0223958359 3747.7173 + 19 -229.5893974562 0.150E-02 1.1260256635 0.0223286534 3799.5033 + 20 -229.5888518203 0.152E-02 1.1204704354 0.0222616421 4042.5634 + 21 -229.5887440625 0.145E-02 1.1201236947 0.0222358385 4594.2996 + 23 -229.5886548003 0.134E-02 1.1221295331 0.0221994316 5116.4924 + 26 -229.5887601755 0.122E-02 1.1226286894 0.0222003813 5170.9944 + 27 -229.5888788574 0.118E-02 1.1240202503 0.0222245104 5626.0395 + 32 -229.5898325282 0.110E-02 1.1375423303 0.0223058695 5897.9843 + 33 -229.5897705696 0.107E-02 1.1361386508 0.0223112579 6139.1958 + 37 -229.5894435292 0.973E-03 1.1313021178 0.0222947469 6693.1683 + 42 -229.5893448580 0.865E-03 1.1284955742 0.0222963659 6974.0009 + 45 -229.5892326847 0.745E-03 1.1277622561 0.0222801707 8650.7342 + 53 -229.5896698559 0.691E-03 1.1329191672 0.0223201051 8808.4514 + 58 -229.5899261815 0.633E-03 1.1346277664 0.0223573995 9406.3974 + 71 -229.5902230920 0.544E-03 1.1379772299 0.0223931243 9690.7822 + 74 -229.5902089128 0.525E-03 1.1375736565 0.0223931542 10213.0546 + 78 -229.5902723085 0.511E-03 1.1385115683 0.0223910065 10445.0823 + 80 -229.5902328116 0.499E-03 1.1375392462 0.0223952940 11131.9269 + 84 -229.5901845287 0.484E-03 1.1376172003 0.0223806403 11695.9474 + 91 -229.5899083983 0.466E-03 1.1337209241 0.0223611645 12500.2213 + 100 -229.5897663132 0.442E-03 1.1323578746 0.0223380443 12629.5372 + 103 -229.5897284010 0.432E-03 1.1320131624 0.0223305675 12707.7126 + 105 -229.5897366643 0.427E-03 1.1314801550 0.0223403925 13205.6974 + 112 -229.5896976349 0.420E-03 1.1309113612 0.0223391177 13362.8453 + 113 -229.5897217961 0.417E-03 1.1313429525 0.0223389736 13656.5373 + 115 -229.5897471350 0.411E-03 1.1312499479 0.0223465070 13742.4235 + 120 -229.5898421424 0.406E-03 1.1331376118 0.0223507780 13837.9007 + 121 -229.5898371522 0.403E-03 1.1330891028 0.0223508379 14011.6823 + 123 -229.5898867297 0.399E-03 1.1332971516 0.0223601090 14119.6061 + 124 -229.5898574717 0.397E-03 1.1329314335 0.0223571141 14204.7143 + 125 -229.5898576666 0.394E-03 1.1330128930 0.0223556842 14641.6423 + 126 -229.5898109242 0.393E-03 1.1323554043 0.0223526154 14744.9264 + 128 -229.5898303541 0.388E-03 1.1325273204 0.0223532515 16035.7954 + 137 -229.5898474449 0.373E-03 1.1329222520 0.0223466439 16459.7463 + 138 -229.5898854210 0.372E-03 1.1332705981 0.0223524340 16809.3942 + 150 -229.5898977124 0.348E-03 1.1326329228 0.0223563149 17138.1665 + 153 -229.5899259343 0.342E-03 1.1325190336 0.0223660505 18362.0844 + 163 -229.5899324893 0.337E-03 1.1327144220 0.0223660675 19168.8634 + 178 -229.5899307600 0.294E-03 1.1326772072 0.0223590891 19535.9857 + 185 -229.5900119989 0.288E-03 1.1336610327 0.0223636725 19623.7704 + 186 -229.5900810267 0.295E-03 1.1345617975 0.0223698976 20468.5720 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.588093 GB ] [ VIRT MEM : 16.967022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38524.423951 s ] [ CPU TIME: 2750234.622288 s ] <<<<< .. + +* Number of generators 1310715 + +.. >>>>> [ RES MEM : 13.588093 GB ] [ VIRT MEM : 16.967022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38524.427222 s ] [ CPU TIME: 2750234.857249 s ] <<<<< .. + +* Number of selectors 1310715 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8375125328432923 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.44396003 +# PT2 -0.14617179 0.00028252 +# rPT2 -0.14297200 0.00027634 +# +# E+PT2 -229.59013182 0.00028252 +# E+rPT2 -229.58693203 0.00027634 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 1.242414480106747E-003 + E = -229.443960028155 + Variance = 1.13455512569754 + PT norm = 0.149601342119067 + PT2 = -0.146171791891652 + rPT2 = -0.142971998282194 + E+PT2 = -229.590131820047 +/- 2.825227441005506E-004 + E+rPT2 = -229.586932026437 +/- 2.763381413163859E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.348098886874 + Vee = 238.655853088764 + Vecp = 0.000000000000000E+000 + T = 229.140055991166 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1658 -229.60637921 + -0.2102 -229.60909462 + -0.2699 -229.61093881 + -0.3355 -229.61388337 + -0.4035 -229.61538919 + -0.4659 -229.61712358 + -0.5215 -229.61853377 + =========== =================== + +* Number of unique beta determinants 381366 +* Number of unique alpha determinants 376484 + +.. >>>>> [ RES MEM : 14.565212 GB ] [ VIRT MEM : 18.154228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39361.952739 s ] [ CPU TIME: 2806219.168705 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 72 +* Memory(Gb) 5.012463834136724 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.4439600405 0.001242 0.995E-03 + 2 -229.4499137139 0.001439 0.764E-04 + 3 -229.4500078509 0.001465 0.869E-05 + 4 -229.4500275578 0.001524 0.264E-05 + 5 -229.4500315431 0.001539 0.992E-07 + 6 -229.4500317424 0.001538 0.607E-08 + 7 -229.4500317579 0.001537 0.300E-09 + 8 -229.4500317586 0.001537 0.178E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.461987 GB ] [ VIRT MEM : 21.757820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45995.745079 s ] [ CPU TIME: 3249036.679022 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.235622 GB ] [ VIRT MEM : 18.826656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45996.018966 s ] [ CPU TIME: 3249043.514427 s ] <<<<< .. + +* Energy of state 1 -229.4500317585680 +* S^2 of state 1 0.1536576539270224E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.122330 GB ] [ VIRT MEM : 17.521187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46040.754143 s ] [ CPU TIME: 3249662.651106 s ] <<<<< .. + +* Number of generators 2621424 + +.. >>>>> [ RES MEM : 14.122330 GB ] [ VIRT MEM : 17.521187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46040.760492 s ] [ CPU TIME: 3249663.107143 s ] <<<<< .. + +* Number of selectors 2621424 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -229.4500317585680 + +.. >>>>> [ RES MEM : 14.795208 GB ] [ VIRT MEM : 18.194527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46042.800973 s ] [ CPU TIME: 3249763.634507 s ] <<<<< .. + +* Number of generators 2621424 + +.. >>>>> [ RES MEM : 14.795208 GB ] [ VIRT MEM : 18.194527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46042.807251 s ] [ CPU TIME: 3249764.085576 s ] <<<<< .. + +* Number of selectors 2621424 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 4689385 +* Number of fragmented tasks 87015 +* Number of threads for PT2 72 +* Memory (Gb) 51.07999772012234 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.5927356390 0.310E-02 1.1434105880 0.0211588436 4318.0719 + 10 -229.5915704069 0.156E-02 1.1125734531 0.0213766276 5733.6177 + 15 -229.5920276366 0.108E-02 1.1101657097 0.0215272111 6020.9563 + 17 -229.5924031176 0.108E-02 1.1148906689 0.0215758759 6407.9339 + 18 -229.5923147548 0.102E-02 1.1131325423 0.0215767129 6969.5518 + 19 -229.5918575369 0.107E-02 1.1116015562 0.0214756578 7204.0161 + 20 -229.5921261064 0.104E-02 1.1150029016 0.0214990285 7347.7858 + 22 -229.5919922347 0.964E-03 1.1134591329 0.0214759461 7557.3158 + 23 -229.5919550180 0.921E-03 1.1139078827 0.0214530035 7894.6007 + 24 -229.5918563868 0.887E-03 1.1132000848 0.0214349985 8237.6027 + 25 -229.5916894130 0.867E-03 1.1118159948 0.0214127131 8638.7457 + 26 -229.5914740994 0.861E-03 1.1100478524 0.0213793941 9962.7536 + 27 -229.5914099513 0.831E-03 1.1097056336 0.0213802770 10407.5197 + 32 -229.5911323938 0.804E-03 1.1049844801 0.0213757029 10603.7220 + 34 -229.5909267512 0.733E-03 1.1023969984 0.0213561559 11114.2649 + 36 -229.5911829788 0.715E-03 1.1031190385 0.0214199568 12508.0387 + 38 -229.5911665324 0.680E-03 1.1022947281 0.0214396953 12766.5998 + 43 -229.5913306204 0.659E-03 1.1020330875 0.0214805673 13428.7043 + 45 -229.5912141311 0.574E-03 1.0995843756 0.0214890983 13835.6561 + 47 -229.5910179534 0.574E-03 1.0983347321 0.0214533929 14734.3249 + 54 -229.5908660573 0.549E-03 1.0957627117 0.0214392971 14898.9657 + 55 -229.5908928596 0.539E-03 1.0959546189 0.0214448468 15952.7764 + 57 -229.5908168063 0.519E-03 1.0960560432 0.0214209542 16096.9207 + 60 -229.5908640528 0.509E-03 1.0964036460 0.0214378025 16374.8458 + 63 -229.5909352076 0.502E-03 1.0976689709 0.0214412809 17011.9466 + 69 -229.5911669738 0.478E-03 1.1011839979 0.0214558606 18215.4767 + 73 -229.5912682414 0.461E-03 1.1013339787 0.0214734282 20137.4348 + 77 -229.5911959849 0.451E-03 1.0999697123 0.0214733343 20179.6913 + 78 -229.5912138546 0.446E-03 1.1006330957 0.0214711668 21426.0816 + 91 -229.5912513784 0.400E-03 1.1004439420 0.0214823188 21498.3787 + 92 -229.5912841937 0.397E-03 1.1006495617 0.0214879061 22344.9891 + 93 -229.5913529616 0.399E-03 1.1012032347 0.0214980692 22973.2347 + 97 -229.5915255945 0.393E-03 1.1034545744 0.0215130397 23718.2857 + 103 -229.5915103948 0.377E-03 1.1035722144 0.0215100231 24989.2056 + 112 -229.5915234037 0.347E-03 1.1038114685 0.0215059714 25082.9698 + 113 -229.5915413527 0.345E-03 1.1040292783 0.0215069750 26731.6993 + 115 -229.5915142548 0.343E-03 1.1038815995 0.0215022495 27640.8177 + 120 -229.5914548396 0.333E-03 1.1031396703 0.0214964443 27729.6358 + 128 -229.5914734474 0.320E-03 1.1034440443 0.0214949594 29141.2248 + 129 -229.5914733296 0.317E-03 1.1033983784 0.0214960716 29374.5528 + 131 -229.5914503663 0.313E-03 1.1029825253 0.0214954373 30371.2967 + 138 -229.5913252417 0.306E-03 1.1010674555 0.0214879252 31113.9156 + 151 -229.5914126777 0.294E-03 1.1013923547 0.0215086339 31136.0957 + 152 -229.5914512972 0.295E-03 1.1019295234 0.0215096896 33539.8286 + 159 -229.5913846699 0.286E-03 1.1013831889 0.0215015074 33750.3547 + 164 -229.5914727640 0.281E-03 1.1023482799 0.0215128900 35163.5326 + 165 -229.5914705375 0.280E-03 1.1023414735 0.0215127205 35180.3825 + 171 -229.5914140765 0.270E-03 1.1013134239 0.0215154278 35191.9277 + 175 -229.5914079927 0.265E-03 1.1012426848 0.0215157344 35422.8046 + 176 -229.5914068771 0.264E-03 1.1011688088 0.0215161126 35438.0261 + 177 -229.5914232802 0.263E-03 1.1013432162 0.0215174045 36005.4392 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.514389 GB ] [ VIRT MEM : 25.945427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82063.200221 s ] [ CPU TIME: 5833584.857233 s ] <<<<< .. + +* Number of generators 2621424 + +.. >>>>> [ RES MEM : 22.514389 GB ] [ VIRT MEM : 25.945427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82063.206291 s ] [ CPU TIME: 5833585.294687 s ] <<<<< .. + +* Number of selectors 2621424 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8429676247736091 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.45003176 +# PT2 -0.14138704 0.00026142 +# rPT2 -0.13840901 0.00025592 +# +# E+PT2 -229.59141880 0.00026142 +# E+rPT2 -229.58844077 0.00025592 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 1.536576539270224E-003 + E = -229.450031758568 + Variance = 1.10130758873967 + PT norm = 0.146684023857938 + PT2 = -0.141387044593371 + rPT2 = -0.138409008293938 + E+PT2 = -229.591418803161 +/- 2.614221891195092E-004 + E+rPT2 = -229.588440766862 +/- 2.559158517396293E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.363465168920 + Vee = 238.653803680288 + Vecp = 0.000000000000000E+000 + T = 229.151399951276 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1430 -229.63420533 + -0.1658 -229.60995065 + -0.2102 -229.61010511 + -0.2699 -229.61125817 + -0.3355 -229.61366271 + -0.4035 -229.61498090 + -0.4659 -229.61650776 + =========== =================== + +* Number of unique beta determinants 648784 +* Number of unique alpha determinants 633015 + +.. >>>>> [ RES MEM : 16.291443 GB ] [ VIRT MEM : 20.620510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83717.368185 s ] [ CPU TIME: 5943895.487114 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.565928999334574 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.4500317601 0.001537 0.863E-03 + 2 -229.4539933925 0.002511 0.227E-03 + 3 -229.4542473955 0.002710 0.355E-04 + 4 -229.4543513349 0.002807 0.125E-04 + 5 -229.4543767250 0.002792 0.724E-06 + 6 -229.4543792623 0.002781 0.116E-06 + 7 -229.4543795270 0.002778 0.920E-08 + 8 -229.4543795488 0.002777 0.759E-09 + 9 -229.4543795507 0.002777 0.528E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 20.524418 GB ] [ VIRT MEM : 26.026840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98321.883496 s ] [ CPU TIME: 6915571.866201 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.680767 GB ] [ VIRT MEM : 20.009247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98322.671926 s ] [ CPU TIME: 6915578.735373 s ] <<<<< .. + +* Energy of state 1 -229.4543795506800 +* S^2 of state 1 0.2777010827404954E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.530102 GB ] [ VIRT MEM : 18.227200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98411.317548 s ] [ CPU TIME: 6916729.041687 s ] <<<<< .. + +* Number of generators 5242798 + +.. >>>>> [ RES MEM : 14.530102 GB ] [ VIRT MEM : 18.227200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98411.329334 s ] [ CPU TIME: 6916729.888653 s ] <<<<< .. + +* Number of selectors 5242798 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -229.4543795506800 + +.. >>>>> [ RES MEM : 16.011101 GB ] [ VIRT MEM : 19.708157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98415.794451 s ] [ CPU TIME: 6916914.536248 s ] <<<<< .. + +* Number of generators 5242798 + +.. >>>>> [ RES MEM : 16.011101 GB ] [ VIRT MEM : 19.708157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98415.805613 s ] [ CPU TIME: 6916914.547326 s ] <<<<< .. + +* Number of selectors 5242798 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 8629456 +* Number of fragmented tasks 89053 +* Number of threads for PT2 72 +* Memory (Gb) 102.1371898556501 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.5938130407 0.264E-02 1.1326376633 0.0205630994 5604.2165 + 6 -229.5941162117 0.126E-02 1.1218278657 0.0208091525 5939.4168 + 7 -229.5944408234 0.111E-02 1.1245013265 0.0208577215 6597.1075 + 9 -229.5939999625 0.922E-03 1.1229736847 0.0208055951 6760.0874 + 10 -229.5941596467 0.838E-03 1.1185447096 0.0208938864 7664.6791 + 12 -229.5936018545 0.792E-03 1.1081032712 0.0208831455 8814.5085 + 14 -229.5930618861 0.873E-03 1.1036901173 0.0207849327 9263.6815 + 15 -229.5933565222 0.865E-03 1.1047919086 0.0208320102 9500.9965 + 16 -229.5933074501 0.810E-03 1.1028741761 0.0208512815 9804.4685 + 17 -229.5931707314 0.773E-03 1.1005496075 0.0208331233 10710.0881 + 18 -229.5929578574 0.704E-03 1.0966891828 0.0208344251 11849.7445 + 20 -229.5927420942 0.760E-03 1.0963883428 0.0207915101 13403.1166 + 24 -229.5920043537 0.762E-03 1.0869984889 0.0207281259 13788.8555 + 25 -229.5921403174 0.744E-03 1.0878457747 0.0207392060 13845.1948 + 27 -229.5921669103 0.697E-03 1.0860759718 0.0207661956 14407.2702 + 28 -229.5926138825 0.793E-03 1.0927610801 0.0207889259 14992.1794 + 29 -229.5928091546 0.790E-03 1.0949758325 0.0208041609 15303.3877 + 30 -229.5928768551 0.766E-03 1.0967498187 0.0207905400 16368.7925 + 31 -229.5927454176 0.752E-03 1.0950147779 0.0207757494 16862.1086 + 32 -229.5929008371 0.745E-03 1.0968192710 0.0207900907 18496.4429 + 37 -229.5930048814 0.657E-03 1.0990073917 0.0207838355 18910.3074 + 38 -229.5930704163 0.643E-03 1.0990099580 0.0207923785 19594.7504 + 39 -229.5934285029 0.722E-03 1.1020716401 0.0208406647 21446.0396 + 45 -229.5935399950 0.663E-03 1.0997090354 0.0208953597 21744.9700 + 46 -229.5934825136 0.651E-03 1.0993035807 0.0208837143 22865.9824 + 48 -229.5932864943 0.639E-03 1.0967305485 0.0208646437 22888.1887 + 49 -229.5933449748 0.606E-03 1.0971722518 0.0208697363 23168.6795 + 50 -229.5933183286 0.594E-03 1.0971591893 0.0208613160 23672.0766 + 51 -229.5933582781 0.584E-03 1.0974729845 0.0208647172 23859.4807 + 52 -229.5933543989 0.573E-03 1.0982503818 0.0208552297 24340.1885 + 53 -229.5933838845 0.562E-03 1.0981029205 0.0208646093 24546.9245 + 54 -229.5934351178 0.554E-03 1.0978329688 0.0208810080 25206.0755 + 55 -229.5933705539 0.548E-03 1.0974763819 0.0208680728 25368.2976 + 57 -229.5932217946 0.540E-03 1.0959874312 0.0208538110 25771.1435 + 58 -229.5932706969 0.533E-03 1.0958439574 0.0208687105 26107.6755 + 61 -229.5933932677 0.497E-03 1.0973514704 0.0208752055 28664.8004 + 68 -229.5930774341 0.483E-03 1.0939698913 0.0208408222 29138.0836 + 70 -229.5930833065 0.482E-03 1.0937595365 0.0208394106 30924.3992 + 74 -229.5930933929 0.477E-03 1.0929620433 0.0208494830 32251.6266 + 80 -229.5931055587 0.450E-03 1.0925913182 0.0208485676 32310.8035 + 82 -229.5930414264 0.441E-03 1.0922613181 0.0208418218 32379.0955 + 84 -229.5930590259 0.431E-03 1.0918363771 0.0208493637 33042.8064 + 85 -229.5930986111 0.428E-03 1.0920572608 0.0208563067 33381.1187 + 86 -229.5931156952 0.423E-03 1.0921389937 0.0208600713 33479.1006 + 87 -229.5931334326 0.419E-03 1.0920889757 0.0208671827 33678.7137 + 89 -229.5930928060 0.413E-03 1.0913667699 0.0208645488 34237.6985 + 91 -229.5931346442 0.406E-03 1.0917740963 0.0208676940 34718.4666 + 92 -229.5931449213 0.402E-03 1.0914642028 0.0208740685 35083.1217 + 93 -229.5931696517 0.394E-03 1.0913545188 0.0208844523 35580.7984 + 95 -229.5931076790 0.389E-03 1.0908782486 0.0208714839 36382.0155 + 100 -229.5930758134 0.370E-03 1.0912517994 0.0208598381 36794.7605 + 101 -229.5930695776 0.367E-03 1.0912349782 0.0208560343 37247.9548 + 103 -229.5931747565 0.368E-03 1.0921681281 0.0208714092 37813.3055 + 104 -229.5931426321 0.365E-03 1.0918578512 0.0208676018 37891.9645 + 105 -229.5932075493 0.368E-03 1.0923644558 0.0208757126 39551.9480 + 109 -229.5932290497 0.369E-03 1.0925460986 0.0208789630 40731.4476 + 118 -229.5930839576 0.379E-03 1.0920463418 0.0208557821 41268.8975 + 120 -229.5930229403 0.376E-03 1.0917291636 0.0208489917 41415.8215 + 122 -229.5930619879 0.371E-03 1.0922425239 0.0208523490 41989.9395 + 123 -229.5930368574 0.369E-03 1.0918419174 0.0208516315 42201.6615 + 124 -229.5930275170 0.366E-03 1.0915009990 0.0208536350 42693.5316 + 125 -229.5930153103 0.363E-03 1.0912627791 0.0208515375 44946.2654 + 131 -229.5930039862 0.353E-03 1.0907269602 0.0208538414 44969.7135 + 134 -229.5929453803 0.349E-03 1.0904772709 0.0208452897 45052.8746 + 135 -229.5929743138 0.348E-03 1.0908930076 0.0208479690 45160.9877 + 136 -229.5930040921 0.334E-03 1.0909037740 0.0208551740 45350.0761 + 137 -229.5930154160 0.332E-03 1.0909729302 0.0208565556 48136.2676 + 142 -229.5930538669 0.324E-03 1.0911958454 0.0208596250 48303.6726 + 143 -229.5930405494 0.322E-03 1.0911712002 0.0208567971 49344.1544 + 144 -229.5930415172 0.320E-03 1.0910250556 0.0208589677 49450.0275 + 150 -229.5930846462 0.313E-03 1.0913365879 0.0208662031 51401.4484 + 157 -229.5930312761 0.297E-03 1.0906760152 0.0208617931 51874.3755 + 161 -229.5930743912 0.292E-03 1.0909922004 0.0208691553 52463.3115 + 163 -229.5930835295 0.288E-03 1.0908870067 0.0208720228 52832.5709 + 164 -229.5930867120 0.287E-03 1.0908557161 0.0208730356 52850.7815 + 165 -229.5930603300 0.286E-03 1.0907617435 0.0208675882 53093.6415 + 168 -229.5930339081 0.283E-03 1.0904208803 0.0208657117 53188.9969 + 169 -229.5930292077 0.281E-03 1.0903975998 0.0208645282 56225.8094 + 176 -229.5929699806 0.270E-03 1.0901954465 0.0208496311 57150.2676 + 177 -229.5929578441 0.269E-03 1.0899938743 0.0208484586 57179.4108 + 182 -229.5929605813 0.266E-03 1.0902826587 0.0208482487 58515.1525 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.397839 GB ] [ VIRT MEM : 20.861507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156959.871235 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 5242798 + +.. >>>>> [ RES MEM : 17.397839 GB ] [ VIRT MEM : 20.861507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156959.882978 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 5242798 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8462221412533736 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.45437955 +# PT2 -0.13864141 0.00026354 +# rPT2 -0.13580928 0.00025816 +# +# E+PT2 -229.59302096 0.00026354 +# E+rPT2 -229.59018883 0.00025816 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 2.777010827404954E-003 + E = -229.454379550680 + Variance = 1.09137070405874 + PT norm = 0.144408346262114 + PT2 = -0.138641411977563 + rPT2 = -0.135809276497760 + E+PT2 = -229.593020962658 +/- 2.635438785136226E-004 + E+rPT2 = -229.590188827178 +/- 2.581602636313390E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229778789 + Ven = -858.365451121083 + Vee = 238.645081977468 + Vecp = 0.000000000000000E+000 + T = 229.157759814146 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1384 -229.68150702 + -0.1430 -229.64979205 + -0.1658 -229.61474350 + -0.2102 -229.61201135 + -0.2699 -229.61230310 + -0.3355 -229.61419149 + -0.4035 -229.61526884 + =========== =================== + +* Number of unique beta determinants 1152932 +* Number of unique alpha determinants 1052165 + +.. >>>>> [ RES MEM : 20.421135 GB ] [ VIRT MEM : 26.143444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160963.089105 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 72 +* Memory(Gb) 18.54927756264806 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.4543795507 0.002777 0.658E-03 + 2 -229.4576036125 0.003715 0.589E-04 + 3 -229.4576693625 0.003772 0.785E-05 + 4 -229.4576853437 0.003847 0.146E-05 + 5 -229.4576891519 0.003893 0.251E-06 + 6 -229.4576898201 0.003891 0.292E-07 + 7 -229.4576899033 0.003885 0.234E-08 + 8 -229.4576899099 0.003885 0.208E-09 + 9 -229.4576899104 0.003886 0.141E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 30.972015 GB ] [ VIRT MEM : 39.041451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196442.167732 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.284607 GB ] [ VIRT MEM : 27.008232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196443.267414 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -229.4576899103762 +* S^2 of state 1 0.3885695262140281E-02 +* Saved determinants 10485760 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.551785 GB ] [ VIRT MEM : 23.765247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196624.464475 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10485644 + +.. >>>>> [ RES MEM : 19.551785 GB ] [ VIRT MEM : 23.765247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196624.488181 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10485644 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.4576899103762 + +.. >>>>> [ RES MEM : 21.349258 GB ] [ VIRT MEM : 25.563122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196633.422716 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10485644 + +.. >>>>> [ RES MEM : 21.349258 GB ] [ VIRT MEM : 25.563122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196633.445324 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10485644 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* Number of tasks 14474658 +* Number of fragmented tasks 90248 +* Number of threads for PT2 52 +* Memory (Gb) 146.5673762406409 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.5918090765 0.467E-03 1.0499443062 0.0201694544 5638.8050 + 4 -229.5930375905 0.138E-02 1.0632184319 0.0202639468 7301.7130 + 5 -229.5926235009 0.120E-02 1.0604098745 0.0202592444 7592.6346 + 6 -229.5922461531 0.104E-02 1.0554535163 0.0202403111 8566.6291 + 7 -229.5927043994 0.996E-03 1.0559746857 0.0203590202 10151.3378 + 8 -229.5922717932 0.967E-03 1.0579831819 0.0202189588 10596.6923 + 9 -229.5929631181 0.113E-02 1.0652064510 0.0202696691 11388.2998 + 10 -229.5927397837 0.103E-02 1.0596515374 0.0202848106 12015.5137 + 11 -229.5924809460 0.966E-03 1.0610989494 0.0202086200 12752.4393 + 12 -229.5928053412 0.940E-03 1.0634541690 0.0202581560 13604.8132 + 13 -229.5924490140 0.937E-03 1.0623793999 0.0201831758 15693.6886 + 15 -229.5928506438 0.865E-03 1.0647593778 0.0202364560 16216.5482 + 16 -229.5932552748 0.907E-03 1.0681087538 0.0202825674 16398.0504 + 17 -229.5933701218 0.859E-03 1.0685464998 0.0203076626 17074.8122 + 18 -229.5934507303 0.815E-03 1.0705627465 0.0202892486 17746.4396 diff --git a/furan/cc-pvtz/furan.scf.out b/furan/cc-pvtz/furan.scf.out new file mode 100644 index 0000000..f664a5d --- /dev/null +++ b/furan/cc-pvtz/furan.scf.out @@ -0,0 +1,461 @@ +Date: 24/10/2020 12:18:14 +=============== +Quantum Package +=============== + +Git Commit: Fixed NaN bug in DIIS +Git Date : Wed Sep 2 18:48:45 2020 +0200 +Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 +EZFIO Dir : furan + + +Task server running : tcp://172.28.1.65:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017376 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001231 s ] [ CPU TIME: 0.058503 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017376 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.021290 s ] [ CPU TIME: 0.059499 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023631 s ] [ CPU TIME: 0.060312 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.026872 s ] [ CPU TIME: 0.061259 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.027521 s ] [ CPU TIME: 0.061734 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.104588 s ] [ CPU TIME: 1.503781 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.193568 s ] [ CPU TIME: 7.161161 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.200358 s ] [ CPU TIME: 7.524535 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.205360 s ] [ CPU TIME: 7.833691 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.211390 s ] [ CPU TIME: 8.225064 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.214670 s ] [ CPU TIME: 8.443851 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019909 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.217559 s ] [ CPU TIME: 8.636053 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.220746 s ] [ CPU TIME: 8.848272 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.223589 s ] [ CPU TIME: 9.037027 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 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.231699 s ] [ CPU TIME: 9.578499 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020657 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.248826 s ] [ CPU TIME: 10.714640 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021656 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.250940 s ] [ CPU TIME: 10.855160 s ] <<<<< .. + +* mo_num 206 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.031464 GB ] [ VIRT MEM : 5.034641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.373273 s ] [ CPU TIME: 19.021167 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.031464 GB ] [ VIRT MEM : 5.034641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.374086 s ] [ CPU TIME: 19.076687 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.031464 GB ] [ VIRT MEM : 5.034641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.375145 s ] [ CPU TIME: 19.148188 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.031464 GB ] [ VIRT MEM : 5.034641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.387868 s ] [ CPU TIME: 20.010495 s ] <<<<< .. + + AO map initialized : 384490315 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036495 GB ] [ VIRT MEM : 5.046253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.397842 s ] [ CPU TIME: 20.686782 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036495 GB ] [ VIRT MEM : 5.046253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.398795 s ] [ CPU TIME: 20.751568 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 2246.25938415527 MB + Number of AO integrals : 188930778 + cpu time : 2342.20551000000 s + wall time : 38.5169990062714 s ( x 60.8096573053015 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 2.066486 GB ] [ VIRT MEM : 7.625118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.621632 s ] [ CPU TIME: 2413.553649 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.071499 GB ] [ VIRT MEM : 7.635906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.646581 s ] [ CPU TIME: 2415.312230 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.071499 GB ] [ VIRT MEM : 7.635906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.647540 s ] [ CPU TIME: 2415.380856 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 2.078384 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.064142 s ] [ CPU TIME: 2441.332602 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.078384 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.064535 s ] [ CPU TIME: 2441.361210 s ] <<<<< .. + +* Nuclear repulsion energy 161.1082297787890 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 2.082672 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.770888 s ] [ CPU TIME: 2492.091992 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.082775 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.777880 s ] [ CPU TIME: 2492.593582 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.082775 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.779484 s ] [ CPU TIME: 2492.708817 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 2.082775 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.780345 s ] [ CPU TIME: 2492.770340 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 2.082775 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.781197 s ] [ CPU TIME: 2492.830940 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.082790 GB ] [ VIRT MEM : 7.649174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.781686 s ] [ CPU TIME: 2492.866432 s ] <<<<< .. + + Energy of the guess = -211.802914342866 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -227.4785069820 -15.6755926391 0.4319759888 0.0000000000 1 + 2 -228.3596113575 -0.8811043756 0.2974287894 0.0000000000 2 + 3 -228.6972124280 -0.3376010704 0.0401249394 0.0000000000 3 + 4 -228.7051253895 -0.0079129615 0.0209800250 0.0000000000 4 + 5 -228.7068207125 -0.0016953230 0.0053407381 0.0000000000 5 + 6 -228.7070201025 -0.0001993900 0.0016582320 0.0000000000 6 + 7 -228.7070320301 -0.0000119276 0.0006917401 0.0000000000 7 + 8 -228.7070353195 -0.0000032894 0.0003429889 0.0000000000 8 + 9 -228.7070360747 -0.0000007552 0.0002426732 0.0000000000 9 + 10 -228.7070360897 -0.0000000150 0.0002390671 0.0000000000 10 + 11 -228.7070364242 -0.0000003345 0.0002361863 0.5000000000 0 + 12 -228.7070364548 -0.0000000306 0.0000775863 0.2500000000 1 + 13 -228.7070364704 -0.0000000156 0.0000575970 0.1250000000 0 + 14 -228.7070364780 -0.0000000076 0.0000355883 0.0625000000 1 + 15 -228.7070364811 -0.0000000031 0.0000203696 0.0312500000 0 + 16 -228.7070364821 -0.0000000010 0.0000107470 0.0156250000 1 + 17 -228.7070364826 -0.0000000004 0.0000015554 0.0078125000 2 + 18 -228.7070364826 -0.0000000000 0.0000005166 0.0039062500 3 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 2.095345 GB ] [ VIRT MEM : 7.652107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.947327 s ] [ CPU TIME: 3944.565725 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -20.6211266203 + 2 -11.2853947179 + 3 -11.2853466843 + 4 -11.2287507385 + 5 -11.2277722819 + 6 -1.4554933970 + 7 -1.0829976360 + 8 -1.0026855518 + 9 -0.8055698433 + 10 -0.7803575938 + 11 -0.7386137554 + 12 -0.6312744661 + 13 -0.6078839486 + 14 -0.5758829030 + 15 -0.5642298787 + 16 -0.5389501088 + 17 -0.3970364442 + 18 -0.3189899293 + 19 0.1497971323 + 20 0.1585430327 + 21 0.1737570316 + 22 0.1834331754 + 23 0.1930833603 + 24 0.2187611475 + 25 0.2791605103 + 26 0.3112953909 + 27 0.3434728365 + 28 0.3878772658 + 29 0.3983602283 + 30 0.4225524155 + 31 0.4747070639 + 32 0.4754983105 + 33 0.5145504217 + 34 0.5176493333 + 35 0.5346045020 + 36 0.5428559789 + 37 0.5791968796 + 38 0.5848157643 + 39 0.5997139850 + 40 0.6141733199 + 41 0.6160016090 + 42 0.6492037922 + 43 0.6531263883 + 44 0.6949336494 + 45 0.7476364458 + 46 0.7598356585 + 47 0.8341585916 + 48 0.8557027811 + 49 0.8646165607 + 50 0.8839221429 + 51 0.8905422931 + 52 0.8999780734 + 53 0.9045046648 + 54 0.9482127386 + 55 0.9905902732 + 56 1.0251411877 + 57 1.1174403104 + 58 1.1371138857 + 59 1.1736490274 + 60 1.1761342862 + 61 1.1874574809 + 62 1.1885953770 + 63 1.1994449885 + 64 1.2663935564 + 65 1.2967138877 + 66 1.3540681800 + 67 1.3805694403 + 68 1.3952360475 + 69 1.4112787789 + 70 1.4300934870 + 71 1.4433857077 + 72 1.4735242077 + 73 1.5047852506 + 74 1.5057684540 + 75 1.5474504036 + 76 1.5735141787 + 77 1.5973818317 + 78 1.6888805205 + 79 1.6956452195 + 80 1.7603747010 + 81 1.7992782036 + 82 1.8514841273 + 83 1.9985559031 + 84 2.0992984100 + 85 2.1023672017 + 86 2.1343737506 + 87 2.1537025431 + 88 2.1595115927 + 89 2.3704922509 + 90 2.4113161183 + 91 2.4308949718 + 92 2.4945140707 + 93 2.5271068501 + 94 2.5278843098 + 95 2.5646048836 + 96 2.6867400015 + 97 2.7011702663 + 98 2.7163151180 + 99 2.7615410046 + 100 2.7648941869 + 101 2.8274156707 + 102 2.8535110753 + 103 2.9233986618 + 104 2.9241439241 + 105 2.9242163694 + 106 2.9635367283 + 107 3.0529624585 + 108 3.0759799053 + 109 3.0961524529 + 110 3.1486459324 + 111 3.1561588737 + 112 3.2196431870 + 113 3.2219995636 + 114 3.2472435420 + 115 3.2493485523 + 116 3.2695324145 + 117 3.2826684971 + 118 3.2935811052 + 119 3.2940216017 + 120 3.3290372898 + 121 3.3969921020 + 122 3.4131868807 + 123 3.4231513016 + 124 3.4419397002 + 125 3.4480365388 + 126 3.4756051201 + 127 3.4824015186 + 128 3.5020936364 + 129 3.5263805060 + 130 3.5333574653 + 131 3.5776150820 + 132 3.6455752986 + 133 3.6722661142 + 134 3.6730047100 + 135 3.7217190625 + 136 3.7241658011 + 137 3.8232819880 + 138 3.8246328591 + 139 3.8756510498 + 140 3.8801379638 + 141 3.9263358381 + 142 3.9523244783 + 143 3.9551074034 + 144 3.9920981894 + 145 4.0422175864 + 146 4.0710046330 + 147 4.0994322456 + 148 4.1295765673 + 149 4.1354962459 + 150 4.1533598972 + 151 4.2042224600 + 152 4.2501822372 + 153 4.2562547121 + 154 4.2686256603 + 155 4.3721202016 + 156 4.4192654435 + 157 4.4998339844 + 158 4.5031666102 + 159 4.5189033756 + 160 4.5425117247 + 161 4.6388069153 + 162 4.6712508932 + 163 4.6917433416 + 164 4.7218994871 + 165 4.7635051930 + 166 4.7791794722 + 167 4.8293762111 + 168 4.8804405732 + 169 4.9926740458 + 170 5.0022638042 + 171 5.0535658214 + 172 5.0620476471 + 173 5.1999273178 + 174 5.2134368850 + 175 5.2247027032 + 176 5.2533524958 + 177 5.3604755919 + 178 5.3605567943 + 179 5.4193003308 + 180 5.5357660505 + 181 5.5526820620 + 182 5.8247755308 + 183 5.8348912533 + 184 5.9667573082 + 185 5.9912649874 + 186 6.0138571963 + 187 6.0787538853 + 188 6.2463807239 + 189 6.2479855267 + 190 6.3128354282 + 191 6.4030328047 + 192 6.4490838807 + 193 6.8507518680 + 194 6.8525801952 + 195 7.0041945174 + 196 7.2070316945 + 197 7.3179294829 + 198 7.3255217222 + 199 7.4118300467 + 200 7.7909481494 + 201 7.8633208173 + 202 10.0452456264 + 203 11.9847907897 + 204 12.2216065988 + 205 13.7650481502 + 206 14.9128718045 +======== ================ + + +.. >>>>> [ RES MEM : 2.095821 GB ] [ VIRT MEM : 7.652107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.964475 s ] [ CPU TIME: 3945.794145 s ] <<<<< .. + +* SCF energy -228.7070364825903 + +.. >>>>> [ RES MEM : 2.095844 GB ] [ VIRT MEM : 7.652107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.314325 s ] [ CPU TIME: 3967.551333 s ] <<<<< .. + +Wall time: 0:01:04 + diff --git a/furan/cc-pvtz/furan.xyz b/furan/cc-pvtz/furan.xyz new file mode 100644 index 0000000..b9d653f --- /dev/null +++ b/furan/cc-pvtz/furan.xyz @@ -0,0 +1,11 @@ +9 + +C 0.00000000 2.06365826 -0.60051250 +C 0.00000000 -2.06365826 -0.60051250 +C 0.00000000 1.35348578 1.86336416 +C 0.00000000 -1.35348578 1.86336416 +O 0.00000000 0.00000000 -2.13945332 +H 0.00000000 3.86337287 -1.53765695 +H 0.00000000 -3.86337287 -1.53765695 +H 0.00000000 2.59168789 3.47168051 +H 0.00000000 -2.59168789 3.47168051 diff --git a/furan/cc-pvtz/run_fci.sh b/furan/cc-pvtz/run_fci.sh new file mode 100644 index 0000000..4df0dd8 --- /dev/null +++ b/furan/cc-pvtz/run_fci.sh @@ -0,0 +1,22 @@ +#!/bin/bash -x +#SBATCH -N 1 # 1 noeud +#SBATCH -n 1 # 1 processus +#SBATCH -c 36 # 36 coeurs + +INPUT=$1 +source ~/tmpdir/qp2/quantum_package.rc + +set -e +qp set_file $INPUT +qp set determinants n_states 1 +qp set determinants read_wf True +qp set determinants s2_eig False +qp set determinants n_det_max 1e7 +qp run scf > ${INPUT}.scf.out +qp set_frozen_core > ${INPUT}.fc.out +qp run fci > ${INPUT}.fci.out || : +qp run save_natorb > ${INPUT}.natorb.out +qp set determinants n_det_max 1e8 +qp run fci > ${INPUT}.nofci.out + + diff --git a/furan/cc-pvtz/slurm-485509.out b/furan/cc-pvtz/slurm-485509.out new file mode 100644 index 0000000..84a1c4e --- /dev/null +++ b/furan/cc-pvtz/slurm-485509.out @@ -0,0 +1,17488 @@ ++ INPUT=furan ++ source /users/p18005/loos/tmpdir/qp2/quantum_package.rc +++ QP_ROOT=/NOT/FOUND +++ case "$(ps -p $$ -ocomm=)" in ++++ ps -p 4492 -ocomm= ++++ dirname '/users/p18005/loos/tmpdir/qp2/quantum_package.rc[0]' +++ QP_ROOT=/users/p18005/loos/tmpdir/qp2 ++++ cd /users/p18005/loos/tmpdir/qp2 ++++ pwd -P +++ export QP_ROOT=/tmpdir/loos/qp2 +++ QP_ROOT=/tmpdir/loos/qp2 +++ WD=/users/p18005/loos/tmpdir/Ec/furan/cc-pvtz +++ cd /tmpdir/loos/qp2/etc +++ for SCRIPT in '*.rc' +++ source 00.qp_root.rc ++++ export QP_ROOT=/tmpdir/loos/qp2 ++++ QP_ROOT=/tmpdir/loos/qp2 +++ for SCRIPT in '*.rc' +++ source autocomplete.rc +++++ ps -p 4492 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ for SCRIPT in '*.rc' +++ source configure.rc ++++ source /tmpdir/loos/qp2/etc/autocomplete.rc ++++++ ps -p 4492 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ complete -F _configure_Complete configure +++ for SCRIPT in '*.rc' +++ source ezfio.rc ++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio ++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio ++++ source /tmpdir/loos/qp2/etc/autocomplete.rc ++++++ ps -p 4492 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh +++ for SCRIPT in '*.rc' +++ source irpf90.rc ++++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 ++++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 ++++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ source /tmpdir/loos/qp2/etc/autocomplete.rc ++++++ ps -p 4492 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/loos/qp2/external/irpf90-v1.7.6/irpman-completions.bash +++ for SCRIPT in '*.rc' +++ source libraries.rc ++++ QP_LIB= +++ for SCRIPT in '*.rc' +++ source local.rc +++ for SCRIPT in '*.rc' +++ source ninja.rc ++++ export NINJA=/tmpdir/loos/qp2/bin/ninja ++++ NINJA=/tmpdir/loos/qp2/bin/ninja +++ for SCRIPT in '*.rc' +++ source ocaml.rc ++++ [[ -z /tmpdir/loos/qp2/external/opam ]] ++++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh +++ for SCRIPT in '*.rc' +++ source paths.rc ++++ QP_PYTHON= ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ezfio.rc +++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ source /tmpdir/loos/qp2/etc/autocomplete.rc +++++++ ps -p 4492 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source irpf90.rc +++++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 +++++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6 +++++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ source /tmpdir/loos/qp2/etc/autocomplete.rc +++++++ ps -p 4492 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/loos/qp2/external/irpf90-v1.7.6/irpman-completions.bash ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ninja.rc +++++ export NINJA=/tmpdir/loos/qp2/bin/ninja +++++ NINJA=/tmpdir/loos/qp2/bin/ninja ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ocaml.rc +++++ [[ -z /tmpdir/loos/qp2/external/opam ]] +++++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python ++++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile ++++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile +++++ qp_prepend_export PYTHONPATH /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile +++++ eval 'value_1=${PYTHONPATH}' ++++++ value_1=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: +++++ [[ -z /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ]] +++++ echo /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ++++ export PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ++++ PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: +++++ qp_prepend_export PATH :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml +++++ eval 'value_1=${PATH}' ++++++ value_1=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ [[ -z /tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ]] +++++ echo :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ export PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ++++ PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin +++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/loos/qp2/lib +++++ eval 'value_1=${LD_LIBRARY_PATH}' ++++++ value_1=/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib +++++ [[ -z /tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ]] +++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ++++ export LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ++++ LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib +++++ qp_prepend_export LIBRARY_PATH /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64 +++++ eval 'value_1=${LIBRARY_PATH}' ++++++ value_1=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ [[ -z /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]] +++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ export LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/loos/qp2/include +++++ eval 'value_1=${C_INCLUDE_PATH}' ++++++ value_1=/tmpdir/loos/qp2/include: +++++ [[ -z /tmpdir/loos/qp2/include: ]] +++++ echo /tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: ++++ export C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: ++++ C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include: +++ for SCRIPT in '*.rc' +++ source qp.rc +++++ ps -p 4492 -ocomm= ++++ [[ slurm_script == \z\s\h ]] ++++ source /tmpdir/loos/qp2/etc/ezfio.rc +++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio +++++ source /tmpdir/loos/qp2/etc/autocomplete.rc +++++++ ps -p 4492 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh ++++ complete -F _qp_Complete qp +++ cd /users/p18005/loos/tmpdir/Ec/furan/cc-pvtz +++ [[ -z /tmpdir/loos/qp2 ]] ++ set -e ++ qp set_file furan ++ case $1 in ++ [[ -d furan ]] ++ ezfio set_file furan ++ case $1 in ++ shift ++ _ezfio_set_file furan ++ _require_first_argument furan ++ [[ -z furan ]] ++ return 0 ++ [[ ! -d furan ]] ++ export EZFIO_FILE=furan ++ EZFIO_FILE=furan ++ _ezfio_info 'Set file furan' ++ : ++ return 0 ++ qp set determinants n_states 1 ++ case $1 in ++ ezfio set determinants n_states 1 ++ case $1 in ++ shift ++ _ezfio_set determinants n_states 1 ++ _require_ezfio_file ++ [[ -z furan ]] ++ [[ ! -d furan ]] ++ _require_first_argument determinants n_states 1 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_states 1 ++ [[ -z n_states ]] ++ [[ -z 1 ]] ++ echo 1 ++ _ezfio_py set determinants n_states ++ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants n_states ++ return 0 ++ qp set determinants read_wf True ++ case $1 in ++ ezfio set determinants read_wf True ++ case $1 in ++ shift ++ _ezfio_set determinants read_wf True ++ _require_ezfio_file ++ [[ -z furan ]] ++ [[ ! -d furan ]] ++ _require_first_argument determinants read_wf True ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants read_wf True ++ [[ -z read_wf ]] ++ [[ -z True ]] ++ echo True ++ _ezfio_py set determinants read_wf ++ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants read_wf ++ return 0 ++ qp set determinants s2_eig False ++ case $1 in ++ ezfio set determinants s2_eig False ++ case $1 in ++ shift ++ _ezfio_set determinants s2_eig False ++ _require_ezfio_file ++ [[ -z furan ]] ++ [[ ! -d furan ]] ++ _require_first_argument determinants s2_eig False ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants s2_eig False ++ [[ -z s2_eig ]] ++ [[ -z False ]] ++ echo False ++ _ezfio_py set determinants s2_eig ++ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig ++ return 0 ++ qp set determinants n_det_max 1e7 ++ case $1 in ++ ezfio set determinants n_det_max 1e7 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e7 ++ _require_ezfio_file ++ [[ -z furan ]] ++ [[ ! -d furan ]] ++ _require_first_argument determinants n_det_max 1e7 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e7 ++ [[ -z n_det_max ]] ++ [[ -z 1e7 ]] ++ _ezfio_py set determinants n_det_max ++ echo 1e7 ++ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run scf ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' furan +++ qp_run scf furan + 0.00 % in 2 seconds +42.65 % in 12 seconds +66.70 % in 22 seconds +88.07 % in 32 seconds + + unset COMMAND ++ qp set_frozen_core ++ case $1 in ++ which qp_set_frozen_core ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' furan +++ qp_set_frozen_core furan ++ unset COMMAND ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' furan +++ qp_run fci furan + 0.00 % in 2 seconds +43.32 % in 12 seconds +67.17 % in 22 seconds +88.47 % in 32 seconds + 50.00 % in 7 seconds + 16.67 % in 3 seconds + 9.09 % in 4 seconds + 4.76 % in 3 seconds + 2.44 % in 3 seconds + 1.23 % in 4 seconds + 0.62 % in 4 seconds +94.41 % in 14 seconds + 0.31 % in 5 seconds +44.24 % in 16 seconds +91.28 % in 26 seconds + 0.16 % in 5 seconds +18.72 % in 15 seconds +38.22 % in 25 seconds +59.28 % in 35 seconds +81.12 % in 45 seconds + 0.08 % in 5 seconds + 8.59 % in 15 seconds +17.41 % in 25 seconds +27.17 % in 35 seconds + 0.04 % in 5 seconds + 3.90 % in 15 seconds + 8.36 % in 25 seconds +12.61 % in 35 seconds +16.56 % in 45 seconds +21.20 % in 55 seconds + 0.02 % in 5 seconds + 1.80 % in 15 seconds + 3.51 % in 25 seconds + 5.23 % in 35 seconds + 7.54 % in 45 seconds + 9.47 % in 55 seconds +11.27 % in 65 seconds +13.83 % in 75 seconds +16.11 % in 85 seconds +18.36 % in 95 seconds +20.62 % in 105 seconds +22.53 % in 115 seconds + 0.01 % in 4 seconds + 0.65 % in 14 seconds + 1.71 % in 24 seconds + 2.67 % in 34 seconds + 3.49 % in 44 seconds + 4.42 % in 54 seconds + 5.50 % in 64 seconds + 6.59 % in 74 seconds + 7.82 % in 84 seconds + 8.95 % in 94 seconds + 9.89 % in 104 seconds +10.96 % in 114 seconds +11.82 % in 125 seconds + 0.00 % in 3 seconds + 0.37 % in 13 seconds + 0.70 % in 23 seconds + 1.21 % in 33 seconds + 1.73 % in 43 seconds + 2.12 % in 53 seconds + 2.67 % in 63 seconds + 3.25 % in 76 seconds + 3.89 % in 86 seconds + 4.48 % in 96 seconds + 4.95 % in 106 seconds + 5.36 % in 116 seconds + 5.89 % in 126 seconds + 6.48 % in 136 seconds + 6.95 % in 146 seconds + 7.50 % in 156 seconds + 8.16 % in 166 seconds + 8.64 % in 176 seconds + 9.09 % in 186 seconds + 9.52 % in 197 seconds + 0.00 % in 2 seconds + 0.18 % in 12 seconds + 0.35 % in 22 seconds + 0.61 % in 32 seconds + 0.78 % in 42 seconds + 1.00 % in 52 seconds + 1.28 % in 62 seconds + 1.52 % in 73 seconds + 1.79 % in 83 seconds + 2.00 % in 94 seconds + 2.31 % in 104 seconds + 2.49 % in 114 seconds + 2.81 % in 124 seconds + 3.09 % in 134 seconds + 3.30 % in 145 seconds + 3.59 % in 155 seconds + 3.81 % in 165 seconds + 4.10 % in 175 seconds + 4.32 % in 185 seconds + 4.63 % in 195 seconds + 4.81 % in 205 seconds + 5.12 % in 215 seconds + 5.31 % in 225 seconds + 5.60 % in 235 seconds + 5.88 % in 245 seconds + 6.23 % in 255 seconds + 6.49 % in 265 seconds + 6.69 % in 275 seconds + 6.73 % in 287 seconds + 0.00 % in 4 seconds + 0.10 % in 14 seconds + 0.21 % in 24 seconds + 0.26 % in 34 seconds + 0.38 % in 44 seconds + 0.49 % in 54 seconds + 0.59 % in 64 seconds + 0.71 % in 74 seconds + 0.83 % in 84 seconds + 1.01 % in 94 seconds + 1.09 % in 105 seconds + 1.23 % in 115 seconds + 1.36 % in 126 seconds + 1.52 % in 136 seconds + 1.61 % in 146 seconds + 1.76 % in 156 seconds + 1.89 % in 167 seconds + 2.01 % in 177 seconds + 2.14 % in 187 seconds + 2.24 % in 197 seconds + 2.37 % in 207 seconds + 2.48 % in 218 seconds + 2.61 % in 228 seconds + 2.76 % in 238 seconds + 2.89 % in 248 seconds + 3.02 % in 258 seconds + 3.15 % in 268 seconds + 3.31 % in 278 seconds + 3.46 % in 288 seconds + 3.59 % in 298 seconds + 3.74 % in 308 seconds + 3.88 % in 318 seconds + 4.04 % in 328 seconds + 4.17 % in 338 seconds + 4.29 % in 348 seconds + 4.44 % in 358 seconds + 4.63 % in 368 seconds + 4.72 % in 378 seconds + 4.86 % in 388 seconds + 4.99 % in 398 seconds + 5.13 % in 408 seconds + 5.26 % in 418 seconds + 5.38 % in 428 seconds + 5.48 % in 438 seconds + 5.52 % in 449 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 0.00 % in 2 seconds + 0.03 % in 12 seconds + 0.08 % in 22 seconds + 0.13 % in 32 seconds + 0.17 % in 43 seconds + 0.19 % in 53 seconds + 0.23 % in 65 seconds + 0.29 % in 75 seconds + 0.34 % in 85 seconds + 0.40 % in 95 seconds + 0.43 % in 105 seconds + 0.49 % in 117 seconds + 0.55 % in 127 seconds + 0.61 % in 137 seconds + 0.66 % in 148 seconds + 0.72 % in 159 seconds + 0.79 % in 169 seconds + 0.82 % in 179 seconds + 0.89 % in 189 seconds + 0.95 % in 199 seconds + 0.99 % in 209 seconds + 1.03 % in 219 seconds + 1.10 % in 229 seconds + 1.17 % in 239 seconds + 1.24 % in 249 seconds + 1.31 % in 259 seconds + 1.37 % in 269 seconds + 1.44 % in 280 seconds + 1.49 % in 290 seconds + 1.56 % in 300 seconds + 1.62 % in 310 seconds + 1.72 % in 320 seconds + 1.79 % in 330 seconds + 1.85 % in 340 seconds + 1.91 % in 350 seconds + 1.98 % in 360 seconds + 2.03 % in 370 seconds + 2.14 % in 380 seconds + 2.23 % in 390 seconds + 2.29 % in 401 seconds + 2.36 % in 411 seconds + 2.45 % in 421 seconds + 2.53 % in 431 seconds + 2.58 % in 441 seconds + 2.65 % in 452 seconds + 2.73 % in 463 seconds + 2.82 % in 474 seconds + 2.88 % in 484 seconds + 2.92 % in 494 seconds + 3.01 % in 504 seconds + 3.08 % in 514 seconds + 3.14 % in 525 seconds + 3.23 % in 536 seconds + 3.30 % in 546 seconds + 3.38 % in 556 seconds + 3.42 % in 566 seconds + 3.53 % in 576 seconds + 3.58 % in 586 seconds + 3.66 % in 596 seconds + 3.72 % in 607 seconds + 3.81 % in 617 seconds + 3.88 % in 627 seconds + 3.94 % in 637 seconds + 4.00 % in 647 seconds + 4.07 % in 657 seconds + 4.16 % in 667 seconds + 4.23 % in 677 seconds + 4.29 % in 688 seconds + 4.35 % in 701 seconds + 4.44 % in 711 seconds + 4.52 % in 721 seconds + 4.60 % in 732 seconds + 4.70 % in 742 seconds + 4.76 % in 754 seconds + 4.84 % in 764 seconds + 4.92 % in 774 seconds + 5.00 % in 784 seconds + 5.05 % in 794 seconds + 5.13 % in 804 seconds + 5.21 % in 814 seconds + 5.28 % in 824 seconds + 5.37 % in 834 seconds + 5.45 % in 844 seconds + 5.53 % in 855 seconds + 5.60 % in 865 seconds + 5.64 % in 876 seconds + 5.72 % in 886 seconds + 5.80 % in 896 seconds + 5.88 % in 906 seconds + 5.95 % in 916 seconds + 6.04 % in 926 seconds + 6.10 % in 936 seconds + 6.15 % in 946 seconds + 6.22 % in 956 seconds + 6.30 % in 967 seconds + 6.36 % in 977 seconds + 6.41 % in 988 seconds + 6.47 % in 999 seconds + 6.52 % in 1009 seconds + 6.54 % in 1022 seconds + 6.57 % in 1035 seconds + 6.58 % in 1046 seconds + 6.59 % in 1060 seconds + 6.60 % in 1072 seconds + 6.61 % in 1085 seconds + 6.61 % in 1128 seconds + 10.00 % in 2 seconds +60.00 % in 13 seconds + 10.00 % in 2 seconds +60.00 % in 13 seconds + 10.00 % in 1 seconds +50.00 % in 11 seconds + 10.00 % in 1 seconds +50.00 % in 11 seconds + 10.00 % in 1 seconds +50.00 % in 11 seconds + 10.00 % in 1 seconds +50.00 % in 11 seconds + 10.00 % in 1 seconds +50.00 % in 11 seconds + 10.00 % in 1 seconds +50.00 % in 11 seconds + 0.00 % in 4 seconds + 0.01 % in 14 seconds + 0.02 % in 24 seconds + 0.04 % in 34 seconds + 0.06 % in 44 seconds + 0.08 % in 54 seconds + 0.10 % in 64 seconds + 0.12 % in 74 seconds + 0.15 % in 85 seconds + 0.16 % in 100 seconds + 0.17 % in 111 seconds + 0.19 % in 121 seconds + 0.21 % in 132 seconds + 0.23 % in 142 seconds + 0.26 % in 152 seconds + 0.27 % in 163 seconds + 0.30 % in 173 seconds + 0.31 % in 183 seconds + 0.33 % in 193 seconds + 0.33 % in 203 seconds + 0.36 % in 213 seconds + 0.38 % in 223 seconds + 0.40 % in 233 seconds + 0.44 % in 243 seconds + 0.48 % in 253 seconds + 0.51 % in 263 seconds + 0.54 % in 273 seconds + 0.57 % in 283 seconds + 0.61 % in 293 seconds + 0.65 % in 303 seconds + 0.67 % in 313 seconds + 0.70 % in 323 seconds + 0.74 % in 333 seconds + 0.78 % in 343 seconds + 0.82 % in 354 seconds + 0.84 % in 364 seconds + 0.87 % in 374 seconds + 0.89 % in 384 seconds + 0.95 % in 394 seconds + 0.98 % in 404 seconds + 1.01 % in 414 seconds + 1.04 % in 425 seconds + 1.08 % in 435 seconds + 1.12 % in 445 seconds + 1.15 % in 456 seconds + 1.17 % in 466 seconds + 1.21 % in 476 seconds + 1.25 % in 486 seconds + 1.28 % in 496 seconds + 1.32 % in 506 seconds + 1.35 % in 516 seconds + 1.39 % in 526 seconds + 1.43 % in 536 seconds + 1.46 % in 546 seconds + 1.51 % in 556 seconds + 1.53 % in 566 seconds + 1.57 % in 576 seconds + 1.59 % in 587 seconds + 1.63 % in 598 seconds + 1.67 % in 608 seconds + 1.72 % in 618 seconds + 1.74 % in 630 seconds + 1.78 % in 640 seconds + 1.83 % in 650 seconds + 1.85 % in 660 seconds + 1.88 % in 671 seconds + 1.91 % in 681 seconds + 1.96 % in 691 seconds + 2.01 % in 701 seconds + 2.03 % in 711 seconds + 2.06 % in 721 seconds + 2.09 % in 731 seconds + 2.13 % in 741 seconds + 2.18 % in 751 seconds + 2.22 % in 761 seconds + 2.26 % in 772 seconds + 2.29 % in 782 seconds + 2.31 % in 793 seconds + 2.35 % in 803 seconds + 2.39 % in 813 seconds + 2.43 % in 823 seconds + 2.46 % in 833 seconds + 2.49 % in 843 seconds + 2.51 % in 854 seconds + 2.55 % in 864 seconds + 2.60 % in 874 seconds + 2.63 % in 884 seconds + 2.67 % in 894 seconds + 2.70 % in 904 seconds + 2.75 % in 914 seconds + 2.78 % in 924 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+ 4.34 % in 1344 seconds + 4.37 % in 1354 seconds + 4.41 % in 1364 seconds + 4.43 % in 1374 seconds + 4.48 % in 1384 seconds + 4.51 % in 1394 seconds + 4.54 % in 1404 seconds + 4.59 % in 1414 seconds + 4.62 % in 1424 seconds + 4.66 % in 1434 seconds + 4.69 % in 1446 seconds + 4.73 % in 1456 seconds + 4.79 % in 1467 seconds + 4.82 % in 1477 seconds + 4.87 % in 1487 seconds + 4.91 % in 1497 seconds + 4.96 % in 1507 seconds + 5.01 % in 1517 seconds + 5.04 % in 1527 seconds + 5.07 % in 1537 seconds + 5.12 % in 1547 seconds + 5.14 % in 1557 seconds + 5.17 % in 1568 seconds + 5.20 % in 1578 seconds + 5.25 % in 1588 seconds + 5.27 % in 1598 seconds + 5.32 % in 1609 seconds + 5.35 % in 1619 seconds + 5.38 % in 1629 seconds + 5.42 % in 1639 seconds + 5.46 % in 1649 seconds + 5.49 % in 1659 seconds + 5.52 % in 1669 seconds + 5.57 % in 1679 seconds + 5.60 % in 1689 seconds + 5.63 % in 1699 seconds + 5.67 % in 1709 seconds + 5.70 % in 1719 seconds + 5.74 % in 1730 seconds + 5.78 % in 1741 seconds 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+ 9.86 % in 2975 seconds + 9.90 % in 2985 seconds + 9.93 % in 2995 seconds + 9.95 % in 3005 seconds + 9.99 % in 3015 seconds +10.01 % in 3025 seconds +10.04 % in 3035 seconds +10.08 % in 3045 seconds +10.12 % in 3056 seconds +10.16 % in 3066 seconds +10.18 % in 3076 seconds +10.20 % in 3086 seconds +10.23 % in 3096 seconds +10.25 % in 3106 seconds +10.28 % in 3117 seconds +10.32 % in 3127 seconds +10.36 % in 3137 seconds +10.39 % in 3147 seconds +10.43 % in 3157 seconds +10.46 % in 3167 seconds +10.48 % in 3177 seconds +10.51 % in 3187 seconds +10.54 % in 3198 seconds +10.58 % in 3208 seconds +10.59 % in 3218 seconds +10.62 % in 3228 seconds +10.65 % in 3238 seconds +10.68 % in 3248 seconds +10.71 % in 3258 seconds +10.73 % in 3269 seconds +10.76 % in 3279 seconds +10.83 % in 3289 seconds +10.87 % in 3299 seconds +10.91 % in 3310 seconds +10.95 % in 3320 seconds +10.97 % in 3330 seconds +11.01 % in 3340 seconds +11.03 % in 3350 seconds +11.06 % in 3360 seconds +11.09 % in 3370 seconds 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